LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.08997 4.08997 4.08997 Created orthogonal box = (0 0 0) to (5.00917 2.89205 136.958) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.6789 5.7841 7.08404 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 2 1 35 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) = 4.354 | 4.354 | 4.354 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -329.14132 -329.14132 3401.966 -525.33478 -525.33478 11256.568 -329.14132 0 100 -330.09229 -330.09229 -99.101743 -66.552643 -143.39977 -87.35282 -330.09229 0 200 -330.09668 -330.09668 -59.219898 -73.342613 103.15911 -207.47619 -330.09668 0 300 -330.09923 -330.09923 -6.9159577 -9.8356901 -5.5403601 -5.3718229 -330.09923 0 400 -330.09939 -330.09939 5.0755592 -19.939105 10.36096 24.804823 -330.09939 0 500 -330.45046 -330.45046 -414.24535 -25.636399 -837.58475 -379.51489 -330.45046 0 600 -330.50777 -330.50777 -212.56612 -125.83796 -218.51821 -293.34219 -330.50777 0 700 -330.53861 -330.53861 59.205422 35.112422 94.219366 48.284479 -330.53861 0 800 -330.54519 -330.54519 -65.631342 220.28618 -297.96143 -119.21877 -330.54519 0 900 -330.55737 -330.55737 129.5286 78.155455 183.13215 127.29819 -330.55737 0 1000 -330.55875 -330.55875 -0.34906954 15.479376 38.456292 -54.982877 -330.55875 0 1100 -330.56674 -330.56674 15.353062 14.917544 21.951136 9.1905071 -330.56674 0 1200 -330.56706 -330.56706 14.039838 16.69535 46.109737 -20.685574 -330.56706 0 1300 -330.56719 -330.56719 31.462117 22.018059 35.155947 37.212345 -330.56719 0 1400 -330.56737 -330.56737 -2.3406905 0.60946024 3.1190132 -10.750545 -330.56737 0 1500 -330.5675 -330.5675 -8.1021212 -17.999834 2.1931531 -8.4996823 -330.5675 0 1600 -330.56754 -330.56754 -0.55391658 -6.3182688 0.20871769 4.4478014 -330.56754 0 1700 -330.56778 -330.56778 -0.44746569 0.043766355 0.22338713 -1.6095505 -330.56778 0 1800 -330.56779 -330.56779 0.045713787 0.0635838 -0.28316524 0.3567228 -330.56779 0 1900 -330.56779 -330.56779 -0.31112833 -0.67158359 -0.25771419 -0.0040872104 -330.56779 0 2000 -330.56779 -330.56779 -0.092851789 -0.087491831 0.0002327506 -0.19129629 -330.56779 0 2100 -330.56779 -330.56779 -0.3075377 -0.10880515 -0.42713923 -0.38666873 -330.56779 0 2200 -330.56779 -330.56779 -0.069876264 -0.31861507 0.17096614 -0.061979859 -330.56779 0 2300 -330.56779 -330.56779 -0.16706723 -0.44218375 -0.1560166 0.096998654 -330.56779 0 2400 -330.56779 -330.56779 -0.0022597853 -0.0014593177 -0.0058440409 0.00052400262 -330.56779 0 2440 -330.56779 -330.56779 -0.0087257372 -0.027787583 0.024645652 -0.023035281 -330.56779 0 Loop time of 2.14278 on 1 procs for 2440 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 = -329.14131683 -330.567787029 -330.567787029 Force two-norm initial, final = 15.1224 5.64862e-05 Force max component initial, final = 13.9398 3.4489e-05 Final line search alpha, max atom move = 1 3.4489e-05 Iterations, force evaluations = 2440 4877 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4962 | 1.4962 | 1.4962 | 0.0 | 69.83 Neigh | 0.38762 | 0.38762 | 0.38762 | 0.0 | 18.09 Comm | 0.081514 | 0.081514 | 0.081514 | 0.0 | 3.80 Output | 0.00044894 | 0.00044894 | 0.00044894 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.177 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3432 ave 3432 max 3432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14811 ave 14811 max 14811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14811 Ave neighs/atom = 127.681 Neighbor list builds = 1070 Dangerous builds = 645 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2440 -329.00395 -329.00395 3664.2498 1425.6847 -2429.8771 11996.942 -329.00395 0 2500 -330.04545 -330.04545 718.38878 483.64569 608.33521 1063.1854 -330.04545 0 2600 -330.39639 -330.39639 -531.29178 -584.06194 -408.75782 -601.0556 -330.39639 0 2700 -330.54736 -330.54736 -133.60462 -110.28513 -190.77042 -99.75833 -330.54736 0 2800 -330.55876 -330.55876 2.1118684 -85.369131 -67.085428 158.79016 -330.55876 0 2900 -330.55995 -330.55995 12.345768 18.678274 2.1900621 16.168969 -330.55995 0 3000 -330.56094 -330.56094 1.6459274 -3.8763584 4.6409847 4.1731561 -330.56094 0 3100 -330.56121 -330.56121 -22.844153 -31.19297 -32.201849 -5.137639 -330.56121 0 3200 -330.56134 -330.56134 -5.1424777 -9.9918599 0.5347617 -5.9703348 -330.56134 0 3300 -330.56138 -330.56138 -6.0750149 -12.314498 -2.124737 -3.7858094 -330.56138 0 3400 -330.56145 -330.56145 5.3922173 0.32716835 12.856119 2.9933648 -330.56145 0 3500 -330.56148 -330.56148 0.0026949858 0.014869505 -0.73145371 0.72466916 -330.56148 0 3600 -330.56149 -330.56149 0.53685886 1.4734766 0.79628558 -0.65918565 -330.56149 0 3700 -330.56149 -330.56149 0.49998671 1.8868588 0.024069744 -0.41096846 -330.56149 0 3800 -330.56149 -330.56149 0.36955313 -0.68210874 0.78482396 1.0059442 -330.56149 0 3900 -330.56149 -330.56149 0.50339453 0.25042816 0.57145205 0.68830337 -330.56149 0 4000 -330.56149 -330.56149 0.49862945 0.26064065 0.57238522 0.66286248 -330.56149 0 4100 -330.56149 -330.56149 0.4593106 0.38300317 0.69533639 0.29959225 -330.56149 0 4200 -330.56149 -330.56149 0.36239585 -0.68451758 1.8541312 -0.082426107 -330.56149 0 4300 -330.56149 -330.56149 0.0014031508 -0.0034081366 9.6495645e-05 0.0075210933 -330.56149 0 4400 -330.56149 -330.56149 0.015123593 0.0093902283 0.030201505 0.0057790454 -330.56149 0 4500 -330.56149 -330.56149 0.058153183 0.071708079 0.040638163 0.062113307 -330.56149 0 4600 -330.56149 -330.56149 0.025915399 0.018976078 0.022953666 0.035816454 -330.56149 0 4700 -330.56149 -330.56149 -0.00030217126 0.0018447414 -0.0069525774 0.0042013223 -330.56149 0 4789 -330.56149 -330.56149 -0.010541622 -0.0067735512 -0.012372448 -0.012478868 -330.56149 0 Loop time of 2.14117 on 1 procs for 2349 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 = -329.003949082 -330.561494475 -330.561494475 Force two-norm initial, final = 16.4353 2.33601e-05 Force max component initial, final = 14.8537 1.54496e-05 Final line search alpha, max atom move = 1 1.54496e-05 Iterations, force evaluations = 2349 4692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6371 | 1.6371 | 1.6371 | 0.0 | 76.46 Neigh | 0.2189 | 0.2189 | 0.2189 | 0.0 | 10.22 Comm | 0.07371 | 0.07371 | 0.07371 | 0.0 | 3.44 Output | 0.00044894 | 0.00044894 | 0.00044894 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.211 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14809 ave 14809 max 14809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14809 Ave neighs/atom = 127.664 Neighbor list builds = 568 Dangerous builds = 336 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4789 -330.56149 -330.56149 -0.010541622 -0.0067735512 -0.012372448 -0.012478868 -330.56149 0 4800 -330.56149 -330.56149 0.0016321699 0.0019768334 0.0019626922 0.00095698401 -330.56149 0 4830 -330.56149 -330.56149 1.0217406e-06 -1.2744487e-05 -6.3215977e-06 2.2131306e-05 -330.56149 0 Loop time of 0.0331521 on 1 procs for 41 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 = -330.561494475 -330.561494475 -330.561494475 Force two-norm initial, final = 2.33337e-05 2.01611e-07 Force max component initial, final = 1.54507e-05 4.65006e-08 Final line search alpha, max atom move = 1 4.65006e-08 Iterations, force evaluations = 41 82 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028877 | 0.028877 | 0.028877 | 0.0 | 87.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00096393 | 0.00096393 | 0.00096393 | 0.0 | 2.91 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.06 Modify | 3.9577e-05 | 3.9577e-05 | 3.9577e-05 | 0.0 | 0.12 Other | | 0.003253 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14809 ave 14809 max 14809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14809 Ave neighs/atom = 127.664 Neighbor 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 : 4830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4830 -330.552 -330.552 17.075195 -229.08045 221.61303 58.693004 -330.552 0 4900 -330.55215 -330.55215 -0.23017498 0.065539255 0.028948129 -0.78501234 -330.55215 0 5000 -330.55215 -330.55215 0.011495356 0.071961485 -0.040083682 0.0026082648 -330.55215 0 5100 -330.55215 -330.55215 0.0044534187 0.019270527 -0.015355053 0.0094447821 -330.55215 0 5107 -330.55215 -330.55215 -0.10717042 -0.10235502 -0.059434647 -0.15972161 -330.55215 0 Loop time of 0.220469 on 1 procs for 277 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 = -330.552003477 -330.552147782 -330.552147782 Force two-norm initial, final = 0.402182 0.000247739 Force max component initial, final = 0.283636 0.000197753 Final line search alpha, max atom move = 1 0.000197753 Iterations, force evaluations = 277 554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18172 | 0.18172 | 0.18172 | 0.0 | 82.42 Neigh | 0.010342 | 0.010342 | 0.010342 | 0.0 | 4.69 Comm | 0.0068326 | 0.0068326 | 0.0068326 | 0.0 | 3.10 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.03 Modify | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.12 Other | | 0.02124 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14809 ave 14809 max 14809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14809 Ave neighs/atom = 127.664 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 : 5107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5107 -330.52741 -330.52741 45.939602 -237.39298 219.38438 155.8274 -330.52741 0 5200 -330.52781 -330.52781 -0.60418325 -4.7993796 2.1915477 0.79528214 -330.52781 0 5300 -330.52781 -330.52781 0.31454569 -0.21138497 0.80902252 0.34599952 -330.52781 0 5364 -330.52781 -330.52781 0.052097979 0.11263313 0.0081155268 0.035545281 -330.52781 0 Loop time of 0.215498 on 1 procs for 257 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.527407078 -330.527813968 -330.527813968 Force two-norm initial, final = 0.448989 0.00017159 Force max component initial, final = 0.293933 0.000139512 Final line search alpha, max atom move = 1 0.000139512 Iterations, force evaluations = 257 514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1802 | 0.1802 | 0.1802 | 0.0 | 83.62 Neigh | 0.0079417 | 0.0079417 | 0.0079417 | 0.0 | 3.69 Comm | 0.0065637 | 0.0065637 | 0.0065637 | 0.0 | 3.05 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.02 Modify | 0.00026035 | 0.00026035 | 0.00026035 | 0.0 | 0.12 Other | | 0.0205 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14817 ave 14817 max 14817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14817 Ave neighs/atom = 127.733 Neighbor list builds = 20 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5364 -330.49363 -330.49363 59.443595 -228.05871 201.05828 205.33122 -330.49363 0 5400 -330.49425 -330.49425 -0.97909465 4.1763668 -1.5269471 -5.5867037 -330.49425 0 5500 -330.49428 -330.49428 -3.1801723 -2.9159111 -4.0065865 -2.6180194 -330.49428 0 5600 -330.49428 -330.49428 0.1318555 0.14510083 0.15983755 0.090628114 -330.49428 0 5700 -330.49428 -330.49428 0.037011081 0.054449706 0.11119712 -0.054613583 -330.49428 0 5750 -330.49428 -330.49428 -0.00048398861 -0.0015875595 -0.00010285888 0.00023845257 -330.49428 0 Loop time of 0.286615 on 1 procs for 386 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.493634806 -330.494277577 -330.494277577 Force two-norm initial, final = 0.462013 5.43333e-06 Force max component initial, final = 0.282387 1.9665e-06 Final line search alpha, max atom move = 1 1.9665e-06 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23608 | 0.23608 | 0.23608 | 0.0 | 82.37 Neigh | 0.014696 | 0.014696 | 0.014696 | 0.0 | 5.13 Comm | 0.0087488 | 0.0087488 | 0.0087488 | 0.0 | 3.05 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.02 Modify | 0.00042415 | 0.00042415 | 0.00042415 | 0.0 | 0.15 Other | | 0.0266 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14825 ave 14825 max 14825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14825 Ave neighs/atom = 127.802 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 : 5750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5750 -330.45638 -330.45638 67.476192 -198.37651 175.39166 225.41342 -330.45638 0 5800 -330.45705 -330.45705 2.0856869 8.0950973 -10.524865 8.6868282 -330.45705 0 5900 -330.45707 -330.45707 -1.0400037 -1.0564025 -0.95358156 -1.1100269 -330.45707 0 6000 -330.45707 -330.45707 -0.0034454246 0.0097677709 -0.024887604 0.0047835597 -330.45707 0 6100 -330.45707 -330.45707 -0.0011407452 0.0062581466 -0.012153011 0.0024726287 -330.45707 0 6200 -330.45707 -330.45707 3.8046858e-05 -0.001393908 0.00055334874 0.00095469981 -330.45707 0 6233 -330.45707 -330.45707 0.00019666692 4.5118977e-05 0.00047910584 6.5775944e-05 -330.45707 0 Loop time of 0.378797 on 1 procs for 483 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.456383132 -330.457067241 -330.457067241 Force two-norm initial, final = 0.440389 8.25201e-07 Force max component initial, final = 0.279128 5.93216e-07 Final line search alpha, max atom move = 1 5.93216e-07 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3132 | 0.3132 | 0.3132 | 0.0 | 82.68 Neigh | 0.019028 | 0.019028 | 0.019028 | 0.0 | 5.02 Comm | 0.011616 | 0.011616 | 0.011616 | 0.0 | 3.07 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00049114 | 0.00049114 | 0.00049114 | 0.0 | 0.13 Other | | 0.03438 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3427 ave 3427 max 3427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 6233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6233 -330.42036 -330.42036 77.621768 -142.3472 148.23007 226.98243 -330.42036 0 6300 -330.421 -330.421 -2.7714976 -1.9376883 -3.8985709 -2.4782335 -330.421 0 6400 -330.42101 -330.42101 -0.70068299 -1.3466652 0.19608438 -0.95146811 -330.42101 0 6500 -330.42101 -330.42101 -0.12849044 0.26329994 -0.74388293 0.095111658 -330.42101 0 6600 -330.42101 -330.42101 0.002528008 0.0023907472 0.0092984952 -0.0041052185 -330.42101 0 6700 -330.42101 -330.42101 1.8626608e-05 0.0022669059 -0.0019231598 -0.00028786626 -330.42101 0 6800 -330.42101 -330.42101 -2.7726033e-06 -2.7999896e-06 -3.4754725e-06 -2.0423478e-06 -330.42101 0 6872 -330.42101 -330.42101 6.7405214e-09 2.6590151e-07 -1.3529434e-07 -1.103856e-07 -330.42101 0 Loop time of 0.574646 on 1 procs for 639 steps with 116 atoms 81.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.420360569 -330.42101067 -330.42101067 Force two-norm initial, final = 0.390446 3.9809e-10 Force max component initial, final = 0.281088 3.29371e-10 Final line search alpha, max atom move = 1 3.29371e-10 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49141 | 0.49141 | 0.49141 | 0.0 | 85.52 Neigh | 0.025192 | 0.025192 | 0.025192 | 0.0 | 4.38 Comm | 0.014162 | 0.014162 | 0.014162 | 0.0 | 2.46 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00061989 | 0.00061989 | 0.00061989 | 0.0 | 0.11 Other | | 0.04317 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6872 -330.38987 -330.38987 79.709074 -61.285569 111.60518 188.80761 -330.38987 0 6900 -330.3903 -330.3903 15.139696 14.621068 7.8114623 22.98656 -330.3903 0 7000 -330.39032 -330.39032 -0.16622417 -0.29022954 -0.22735075 0.018907776 -330.39032 0 7100 -330.39032 -330.39032 -0.10346994 -0.21995163 0.063142762 -0.15360095 -330.39032 0 7200 -330.39032 -330.39032 -0.042730349 -0.0022410892 -0.087263835 -0.038686122 -330.39032 0 7300 -330.39032 -330.39032 -0.004951649 0.035651165 -0.076018624 0.025512511 -330.39032 0 7400 -330.39032 -330.39032 -0.00096427322 -0.0033593038 -0.0012791489 0.001745633 -330.39032 0 7500 -330.39032 -330.39032 0.00014649556 0.00017063088 0.00038378816 -0.00011493238 -330.39032 0 7600 -330.39032 -330.39032 1.3012683e-07 2.6798957e-06 1.8380527e-06 -4.127568e-06 -330.39032 0 7613 -330.39032 -330.39032 -4.4449178e-07 -1.042164e-05 -8.631929e-06 1.7720094e-05 -330.39032 0 Loop time of 0.671726 on 1 procs for 741 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 = -330.389869698 -330.390321649 -330.390321649 Force two-norm initial, final = 0.293022 2.91445e-08 Force max component initial, final = 0.23383 2.19446e-08 Final line search alpha, max atom move = 1 2.19446e-08 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5562 | 0.5562 | 0.5562 | 0.0 | 82.80 Neigh | 0.020286 | 0.020286 | 0.020286 | 0.0 | 3.02 Comm | 0.01693 | 0.01693 | 0.01693 | 0.0 | 2.52 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.02 Modify | 0.00072098 | 0.00072098 | 0.00072098 | 0.0 | 0.11 Other | | 0.07745 | | | 11.53 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: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 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 : 7613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7613 -330.36822 -330.36822 66.566678 7.7177603 69.244565 122.73771 -330.36822 0 7700 -330.36844 -330.36844 1.1543777 1.393957 1.4989885 0.57018763 -330.36844 0 7800 -330.36844 -330.36844 -0.16211312 -0.024685229 -0.185189 -0.27646515 -330.36844 0 7900 -330.36844 -330.36844 -0.18285044 -0.26611729 -0.037394117 -0.24503991 -330.36844 0 8000 -330.36844 -330.36844 -0.49552118 -0.58568818 -0.63821397 -0.26266139 -330.36844 0 8100 -330.36844 -330.36844 -0.11007514 -0.053334109 -0.17665326 -0.10023805 -330.36844 0 8200 -330.36844 -330.36844 -0.091384346 -0.088549444 -0.11548907 -0.070114526 -330.36844 0 8300 -330.36844 -330.36844 -0.11898464 -0.087551349 -0.16881213 -0.10059045 -330.36844 0 8400 -330.36844 -330.36844 0.0004273463 0.00035704359 0.0013361442 -0.00041114892 -330.36844 0 8430 -330.36844 -330.36844 0.000164243 -0.002619051 0.00026799813 0.0028437818 -330.36844 0 Loop time of 0.610624 on 1 procs for 817 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.36822193 -330.368438635 -330.368438635 Force two-norm initial, final = 0.183565 4.84223e-06 Force max component initial, final = 0.152017 3.52216e-06 Final line search alpha, max atom move = 1 3.52216e-06 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52054 | 0.52054 | 0.52054 | 0.0 | 85.25 Neigh | 0.014082 | 0.014082 | 0.014082 | 0.0 | 2.31 Comm | 0.018123 | 0.018123 | 0.018123 | 0.0 | 2.97 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00071645 | 0.00071645 | 0.00071645 | 0.0 | 0.12 Other | | 0.05703 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14783 ave 14783 max 14783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14783 Ave neighs/atom = 127.44 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 : 8430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8430 -330.35738 -330.35738 22.11062 16.128328 20.190795 30.012738 -330.35738 0 8500 -330.35742 -330.35742 0.43674463 0.83299144 0.19501904 0.28222341 -330.35742 0 8600 -330.35742 -330.35742 0.63334592 1.2944983 -0.25367728 0.85921677 -330.35742 0 8700 -330.35742 -330.35742 0.54717634 1.1991636 0.6194263 -0.17706092 -330.35742 0 8800 -330.35742 -330.35742 -0.0032455616 -0.076568028 0.021809102 0.045022241 -330.35742 0 8900 -330.35742 -330.35742 0.0039140071 0.0040133935 0.0045501971 0.0031784307 -330.35742 0 9000 -330.35742 -330.35742 -8.9082857e-05 0.0002017614 -0.00012523503 -0.00034377495 -330.35742 0 9100 -330.35742 -330.35742 -0.00034219377 0.00035089558 -0.00069707476 -0.00068040213 -330.35742 0 9199 -330.35742 -330.35742 -1.5905316e-06 -9.3324054e-07 -2.2938381e-06 -1.5445163e-06 -330.35742 0 Loop time of 0.576873 on 1 procs for 769 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 = -330.357383731 -330.357421029 -330.357421029 Force two-norm initial, final = 0.0547304 3.68043e-09 Force max component initial, final = 0.0371746 2.84129e-09 Final line search alpha, max atom move = 1 2.84129e-09 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50018 | 0.50018 | 0.50018 | 0.0 | 86.71 Neigh | 0.0067351 | 0.0067351 | 0.0067351 | 0.0 | 1.17 Comm | 0.016393 | 0.016393 | 0.016393 | 0.0 | 2.84 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00068283 | 0.00068283 | 0.00068283 | 0.0 | 0.12 Other | | 0.05277 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 9199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9199 -330.3579 -330.3579 -42.785816 -21.377126 -31.927408 -75.052914 -330.3579 0 9200 -330.3579 -330.3579 7.9373735 21.866975 14.770284 -12.825139 -330.3579 0 9300 -330.35794 -330.35794 1.9105281 2.0625587 1.2675301 2.4014955 -330.35794 0 9400 -330.35794 -330.35794 -1.1585054 -0.81526835 -1.5225909 -1.1376569 -330.35794 0 9500 -330.35794 -330.35794 -0.65997426 -0.97573283 -0.24349867 -0.76069129 -330.35794 0 9600 -330.35794 -330.35794 0.25670821 0.32016094 0.15529613 0.29466755 -330.35794 0 9700 -330.35794 -330.35794 0.038843482 0.054530897 0.032280607 0.029718943 -330.35794 0 9800 -330.35794 -330.35794 -9.8442177e-06 5.5604416e-05 -2.8805015e-05 -5.6332054e-05 -330.35794 0 9854 -330.35794 -330.35794 4.0094827e-07 2.7822608e-05 -1.3966671e-05 -1.2653093e-05 -330.35794 0 Loop time of 0.489142 on 1 procs for 655 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.357895657 -330.357938556 -330.357938556 Force two-norm initial, final = 0.106322 8.75169e-08 Force max component initial, final = 0.0929647 3.44614e-08 Final line search alpha, max atom move = 1 3.44614e-08 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4182 | 0.4182 | 0.4182 | 0.0 | 85.50 Neigh | 0.01005 | 0.01005 | 0.01005 | 0.0 | 2.05 Comm | 0.01462 | 0.01462 | 0.01462 | 0.0 | 2.99 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.03 Modify | 0.00060081 | 0.00060081 | 0.00060081 | 0.0 | 0.12 Other | | 0.04554 | | | 9.31 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: 14759 ave 14759 max 14759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14759 Ave neighs/atom = 127.233 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 : 9854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9854 -330.36954 -330.36954 -95.99245 -35.72804 -80.701035 -171.54827 -330.36954 0 9900 -330.36978 -330.36978 -4.4996657 -4.7836123 -8.1047135 -0.61067131 -330.36978 0 10000 -330.36979 -330.36979 0.37341533 0.17477425 0.97641227 -0.030940531 -330.36979 0 10100 -330.36979 -330.36979 0.75378892 2.040734 1.0145387 -0.79390601 -330.36979 0 10200 -330.36979 -330.36979 0.36648291 1.0784791 0.35906762 -0.33809799 -330.36979 0 10300 -330.36979 -330.36979 0.38585185 0.53487909 -0.12182215 0.7444986 -330.36979 0 10400 -330.36979 -330.36979 0.18157294 0.41592316 -0.055888465 0.18468413 -330.36979 0 10500 -330.36979 -330.36979 0.038959601 0.090773016 0.020618843 0.005486944 -330.36979 0 10600 -330.36979 -330.36979 0.00070850792 0.011126402 -0.011658705 0.002657826 -330.36979 0 10700 -330.36979 -330.36979 -3.4562211e-07 -1.5646794e-07 -2.5945477e-07 -6.2094361e-07 -330.36979 0 10798 -330.36979 -330.36979 -3.7007004e-08 -2.577121e-08 -2.7860886e-08 -5.7388915e-08 -330.36979 0 Loop time of 0.711538 on 1 procs for 944 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.369538445 -330.369792467 -330.369792467 Force two-norm initial, final = 0.244535 8.65902e-11 Force max component initial, final = 0.21248 7.10824e-11 Final line search alpha, max atom move = 1 7.10824e-11 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6072 | 0.6072 | 0.6072 | 0.0 | 85.34 Neigh | 0.016488 | 0.016488 | 0.016488 | 0.0 | 2.32 Comm | 0.020885 | 0.020885 | 0.020885 | 0.0 | 2.94 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.02 Modify | 0.0008328 | 0.0008328 | 0.0008328 | 0.0 | 0.12 Other | | 0.06598 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 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 : 10798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10798 -330.39109 -330.39109 -119.41579 11.482222 -122.54309 -247.1865 -330.39109 0 10800 -330.39113 -330.39113 -17.816725 -32.554551 -30.205702 9.31008 -330.39113 0 10900 -330.39165 -330.39165 9.8309434 15.100264 6.6598368 7.7327298 -330.39165 0 11000 -330.39165 -330.39165 -0.41563877 -0.40856359 0.1077712 -0.94612393 -330.39165 0 11100 -330.39165 -330.39165 -0.1752105 -0.35327012 0.067517274 -0.23987867 -330.39165 0 11200 -330.39165 -330.39165 0.1136773 0.14201147 0.099024846 0.099995593 -330.39165 0 11300 -330.39165 -330.39165 0.029547762 0.028390478 0.075339414 -0.015086605 -330.39165 0 11400 -330.39165 -330.39165 0.00051549118 0.0005002248 -0.00038993191 0.0014361806 -330.39165 0 11500 -330.39165 -330.39165 4.2897764e-05 2.5083066e-05 6.6906429e-05 3.6703796e-05 -330.39165 0 11600 -330.39165 -330.39165 -5.1274613e-08 1.625639e-07 -3.2263263e-08 -2.8412447e-07 -330.39165 0 11656 -330.39165 -330.39165 -3.671575e-08 -3.3238455e-08 -5.5997379e-08 -2.0911417e-08 -330.39165 0 Loop time of 0.665124 on 1 procs for 858 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 = -330.39109059 -330.391650602 -330.391650602 Force two-norm initial, final = 0.350576 8.50394e-11 Force max component initial, final = 0.306137 6.93451e-11 Final line search alpha, max atom move = 1 6.93451e-11 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56278 | 0.56278 | 0.56278 | 0.0 | 84.61 Neigh | 0.019551 | 0.019551 | 0.019551 | 0.0 | 2.94 Comm | 0.019565 | 0.019565 | 0.019565 | 0.0 | 2.94 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.03 Modify | 0.00077057 | 0.00077057 | 0.00077057 | 0.0 | 0.12 Other | | 0.0623 | | | 9.37 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: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11656 -330.41998 -330.41998 -126.02446 86.934885 -159.78238 -305.22589 -330.41998 0 11700 -330.42077 -330.42077 1.6654087 -3.5010453 -20.181323 28.678595 -330.42077 0 11800 -330.42085 -330.42085 1.7423016 -2.8933442 0.64169271 7.4785564 -330.42085 0 11900 -330.42085 -330.42085 0.27184654 0.56672206 0.20811149 0.040706086 -330.42085 0 12000 -330.42085 -330.42085 0.022141342 0.0039094268 0.02639339 0.036121208 -330.42085 0 12100 -330.42085 -330.42085 -3.7139495e-05 -0.00057792403 -0.00051236184 0.00097886738 -330.42085 0 12200 -330.42085 -330.42085 1.2582214e-07 3.5574412e-07 -1.2492626e-06 1.2709849e-06 -330.42085 0 12300 -330.42085 -330.42085 -7.1551026e-09 7.351648e-09 -2.8638975e-08 -1.7798086e-10 -330.42085 0 12400 -330.42085 -330.42085 -9.1592829e-09 -1.6337403e-08 -2.5838927e-08 1.4698482e-08 -330.42085 0 12410 -330.42085 -330.42085 -4.3178409e-09 -8.7306509e-09 -5.0217066e-09 7.9883475e-10 -330.42085 0 Loop time of 0.557077 on 1 procs for 754 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.419979957 -330.420854196 -330.420854196 Force two-norm initial, final = 0.450016 1.58835e-11 Force max component initial, final = 0.377973 1.08083e-11 Final line search alpha, max atom move = 1 1.08083e-11 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45826 | 0.45826 | 0.45826 | 0.0 | 82.26 Neigh | 0.03315 | 0.03315 | 0.03315 | 0.0 | 5.95 Comm | 0.017028 | 0.017028 | 0.017028 | 0.0 | 3.06 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.03 Modify | 0.0006578 | 0.0006578 | 0.0006578 | 0.0 | 0.12 Other | | 0.04784 | | | 8.59 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: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 93 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12410 -330.45284 -330.45284 -125.17422 145.53535 -189.46211 -331.59589 -330.45284 0 12500 -330.45393 -330.45393 -3.7872294 -6.7204488 -3.3254316 -1.3158079 -330.45393 0 12600 -330.45394 -330.45394 1.2685892 0.57273303 1.4983021 1.7347325 -330.45394 0 12700 -330.45394 -330.45394 0.1401297 0.20379685 0.15596597 0.06062627 -330.45394 0 12800 -330.45394 -330.45394 0.00014350116 -0.0058586664 -0.0054774125 0.011766582 -330.45394 0 12900 -330.45394 -330.45394 -5.4459789e-05 -3.7879238e-05 -7.0534015e-05 -5.4966113e-05 -330.45394 0 13000 -330.45394 -330.45394 1.3955062e-06 -8.9054011e-07 1.3775531e-06 3.6995054e-06 -330.45394 0 13100 -330.45394 -330.45394 -9.0112048e-09 -1.0020658e-08 -8.4536213e-09 -8.5593347e-09 -330.45394 0 13107 -330.45394 -330.45394 2.6336964e-08 4.0206468e-09 1.105391e-08 6.3936334e-08 -330.45394 0 Loop time of 0.520363 on 1 procs for 697 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 = -330.452838456 -330.453944341 -330.453944341 Force two-norm initial, final = 0.515671 8.15864e-11 Force max component initial, final = 0.410575 7.91756e-11 Final line search alpha, max atom move = 1 7.91756e-11 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43212 | 0.43212 | 0.43212 | 0.0 | 83.04 Neigh | 0.025822 | 0.025822 | 0.025822 | 0.0 | 4.96 Comm | 0.015852 | 0.015852 | 0.015852 | 0.0 | 3.05 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00061226 | 0.00061226 | 0.00061226 | 0.0 | 0.12 Other | | 0.04584 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14793 ave 14793 max 14793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14793 Ave neighs/atom = 127.526 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 : 13107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13107 -330.48565 -330.48565 -126.1279 182.18462 -220.86676 -339.70157 -330.48565 0 13200 -330.48672 -330.48672 -14.150013 -4.3307844 -35.866185 -2.2530693 -330.48672 0 13300 -330.48673 -330.48673 -0.9203463 -0.68849713 -0.19786347 -1.8746783 -330.48673 0 13400 -330.48673 -330.48673 -0.37507084 -0.29845813 -0.0039689957 -0.82278539 -330.48673 0 13500 -330.48673 -330.48673 -0.25028041 -0.015572515 -0.69420498 -0.04106372 -330.48673 0 13600 -330.48673 -330.48673 -0.040631677 0.13070927 -0.11028881 -0.14231548 -330.48673 0 13638 -330.48673 -330.48673 -0.010775816 0.017619237 -0.044461933 -0.0054847515 -330.48673 0 Loop time of 0.429102 on 1 procs for 531 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 = -330.485649459 -330.48673416 -330.48673416 Force two-norm initial, final = 0.558935 8.95934e-05 Force max component initial, final = 0.420555 5.50462e-05 Final line search alpha, max atom move = 1 5.50462e-05 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35003 | 0.35003 | 0.35003 | 0.0 | 81.57 Neigh | 0.02785 | 0.02785 | 0.02785 | 0.0 | 6.49 Comm | 0.013179 | 0.013179 | 0.013179 | 0.0 | 3.07 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00050879 | 0.00050879 | 0.00050879 | 0.0 | 0.12 Other | | 0.03743 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 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 : 13638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13638 -330.51301 -330.51301 -105.71143 210.22269 -242.48353 -284.87343 -330.51301 0 13700 -330.51379 -330.51379 -12.832737 -0.44098303 -13.839126 -24.218102 -330.51379 0 13800 -330.51383 -330.51383 0.55299864 0.86839366 0.44926175 0.34134051 -330.51383 0 13900 -330.51384 -330.51384 -0.67031113 -0.89970296 -1.0152065 -0.096023921 -330.51384 0 14000 -330.51384 -330.51384 0.12982017 0.16663378 0.099165065 0.12366165 -330.51384 0 14100 -330.51384 -330.51384 0.0082922187 -0.00088753187 -0.00433229 0.030096478 -330.51384 0 14200 -330.51384 -330.51384 -0.0033250162 -0.0035182343 -0.0036690669 -0.0027877474 -330.51384 0 14300 -330.51384 -330.51384 -1.2510415e-05 -0.00011199573 0.00015402599 -7.9561508e-05 -330.51384 0 14400 -330.51384 -330.51384 4.7802178e-06 5.2831556e-06 4.7263761e-06 4.3311217e-06 -330.51384 0 14500 -330.51384 -330.51384 -2.3274244e-09 8.0258783e-10 -5.8492485e-09 -1.9356124e-09 -330.51384 0 14508 -330.51384 -330.51384 3.2646187e-09 3.7622622e-09 2.753937e-09 3.2776569e-09 -330.51384 0 Loop time of 0.660021 on 1 procs for 870 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 = -330.513006882 -330.513835666 -330.513835666 Force two-norm initial, final = 0.537622 7.97948e-12 Force max component initial, final = 0.35263 4.65491e-12 Final line search alpha, max atom move = 1 4.65491e-12 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54578 | 0.54578 | 0.54578 | 0.0 | 82.69 Neigh | 0.035317 | 0.035317 | 0.035317 | 0.0 | 5.35 Comm | 0.020004 | 0.020004 | 0.020004 | 0.0 | 3.03 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00078678 | 0.00078678 | 0.00078678 | 0.0 | 0.12 Other | | 0.05799 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 99 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14508 -330.52815 -330.52815 -56.241894 233.61974 -249.85658 -152.48884 -330.52815 0 14600 -330.52848 -330.52848 13.285855 22.090927 12.293135 5.4735038 -330.52848 0 14700 -330.52849 -330.52849 -0.067332279 -1.0624033 -0.068746012 0.92915246 -330.52849 0 14800 -330.52849 -330.52849 -0.098695668 1.9560359 -1.0617415 -1.1903813 -330.52849 0 14900 -330.52849 -330.52849 0.046312156 0.067264084 0.057884176 0.013788209 -330.52849 0 15000 -330.52849 -330.52849 0.0059523039 0.0099679651 -0.0081814007 0.016070347 -330.52849 0 15100 -330.52849 -330.52849 0.0019027362 0.0021527767 0.0010389825 0.0025164493 -330.52849 0 15112 -330.52849 -330.52849 0.00036981047 0.00036661086 0.00046805862 0.00027476193 -330.52849 0 Loop time of 0.49234 on 1 procs for 604 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.528152547 -330.528491853 -330.528491853 Force two-norm initial, final = 0.465917 8.98827e-07 Force max component initial, final = 0.30925 5.7946e-07 Final line search alpha, max atom move = 1 5.7946e-07 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39589 | 0.39589 | 0.39589 | 0.0 | 80.41 Neigh | 0.036515 | 0.036515 | 0.036515 | 0.0 | 7.42 Comm | 0.01559 | 0.01559 | 0.01559 | 0.0 | 3.17 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.00059462 | 0.00059462 | 0.00059462 | 0.0 | 0.12 Other | | 0.04363 | | | 8.86 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: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 90 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15112 -330.52397 -330.52397 17.695381 246.78551 -241.77846 48.079092 -330.52397 0 15200 -330.52414 -330.52414 -0.54071275 -0.54277898 -1.3656623 0.28630297 -330.52414 0 15300 -330.52414 -330.52414 -0.53973959 -0.76951829 -0.86899655 0.019296081 -330.52414 0 15400 -330.52414 -330.52414 -0.34601854 -0.69971394 -0.4830338 0.14469212 -330.52414 0 15500 -330.52414 -330.52414 -0.30478257 -0.3427845 -0.31371175 -0.25785146 -330.52414 0 15600 -330.52414 -330.52414 -0.0076381942 0.0025789701 -0.039986321 0.014492769 -330.52414 0 15700 -330.52414 -330.52414 -0.040904535 0.039350465 -0.090386645 -0.071677426 -330.52414 0 15800 -330.52414 -330.52414 -0.023304083 0.052000088 -0.11007409 -0.011838246 -330.52414 0 15900 -330.52414 -330.52414 -0.0027488783 0.0006775069 -0.0017560043 -0.0071681374 -330.52414 0 15993 -330.52414 -330.52414 -0.00010589722 -0.00011095624 -0.00010068376 -0.00010605167 -330.52414 0 Loop time of 0.625805 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 = -330.523966968 -330.524139958 -330.524139958 Force two-norm initial, final = 0.432502 2.27556e-07 Force max component initial, final = 0.305432 1.37281e-07 Final line search alpha, max atom move = 1 1.37281e-07 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54162 | 0.54162 | 0.54162 | 0.0 | 86.55 Neigh | 0.0085557 | 0.0085557 | 0.0085557 | 0.0 | 1.37 Comm | 0.017861 | 0.017861 | 0.017861 | 0.0 | 2.85 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00080919 | 0.00080919 | 0.00080919 | 0.0 | 0.13 Other | | 0.05682 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15993 -330.49391 -330.49391 172.97813 300.05397 -218.0151 436.89552 -330.49391 0 16000 -330.49522 -330.49522 -50.912644 -80.269443 -78.913693 6.445205 -330.49522 0 16100 -330.49573 -330.49573 0.060711663 0.62628985 0.11858524 -0.5627401 -330.49573 0 16200 -330.49574 -330.49574 1.3541951 0.37277689 0.79480151 2.8950069 -330.49574 0 16300 -330.49574 -330.49574 0.0044519694 0.021263096 0.0045814173 -0.012488605 -330.49574 0 16359 -330.49574 -330.49574 -0.00098505645 -0.00097271803 -0.00096159094 -0.0010208604 -330.49574 0 Loop time of 0.322709 on 1 procs for 366 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.493907758 -330.49573773 -330.49573773 Force two-norm initial, final = 0.726099 9.02926e-06 Force max component initial, final = 0.540728 2.18107e-06 Final line search alpha, max atom move = 1 2.18107e-06 Iterations, force evaluations = 366 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25709 | 0.25709 | 0.25709 | 0.0 | 79.67 Neigh | 0.02553 | 0.02553 | 0.02553 | 0.0 | 7.91 Comm | 0.010231 | 0.010231 | 0.010231 | 0.0 | 3.17 Output | 6.5565e-05 | 6.5565e-05 | 6.5565e-05 | 0.0 | 0.02 Modify | 0.00036955 | 0.00036955 | 0.00036955 | 0.0 | 0.11 Other | | 0.02942 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 16359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16359 -330.43343 -330.43343 390.91307 366.36043 -179.39069 985.76948 -330.43343 0 16400 -330.4403 -330.4403 -43.420917 -113.86814 63.983498 -80.378108 -330.4403 0 16500 -330.44064 -330.44064 2.2195732 1.6592518 2.2589971 2.7404707 -330.44064 0 16600 -330.44065 -330.44065 -0.058580749 -0.055635804 -0.15477638 0.034669936 -330.44065 0 16700 -330.44065 -330.44065 0.023779703 -0.03389615 -0.027396425 0.13263168 -330.44065 0 16800 -330.44065 -330.44065 0.00048616722 0.019070503 -0.020547309 0.0029353075 -330.44065 0 16900 -330.44065 -330.44065 7.1262388e-05 7.1705507e-05 6.1433825e-05 8.0647831e-05 -330.44065 0 17000 -330.44065 -330.44065 4.2056417e-07 3.8605456e-07 4.5418975e-07 4.2144821e-07 -330.44065 0 17051 -330.44065 -330.44065 1.7604194e-08 2.6972577e-08 1.4351852e-08 1.1488153e-08 -330.44065 0 Loop time of 0.594877 on 1 procs for 692 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 = -330.433425641 -330.44064912 -330.44064912 Force two-norm initial, final = 1.36373 8.06367e-11 Force max component initial, final = 1.22022 3.33944e-11 Final line search alpha, max atom move = 1 3.33944e-11 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50113 | 0.50113 | 0.50113 | 0.0 | 84.24 Neigh | 0.031999 | 0.031999 | 0.031999 | 0.0 | 5.38 Comm | 0.016013 | 0.016013 | 0.016013 | 0.0 | 2.69 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00056124 | 0.00056124 | 0.00056124 | 0.0 | 0.09 Other | | 0.04506 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 Neighbor list builds = 88 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17051 -330.35101 -330.35101 499.84156 320.24292 -132.58116 1311.8629 -330.35101 0 17100 -330.36248 -330.36248 3.0812895 29.27886 7.2057484 -27.24074 -330.36248 0 17200 -330.36286 -330.36286 2.4386564 3.9331343 2.2842119 1.0986231 -330.36286 0 17300 -330.36286 -330.36286 -0.36341931 0.086384334 -1.0106972 -0.16594501 -330.36286 0 17400 -330.36286 -330.36286 -0.62671338 -0.039751954 -0.779538 -1.0608502 -330.36286 0 17500 -330.36286 -330.36286 -0.026900756 -0.039671595 -0.010313551 -0.030717122 -330.36286 0 17583 -330.36286 -330.36286 -0.0014854073 -0.010752217 0.00038192238 0.0059140727 -330.36286 0 Loop time of 0.472914 on 1 procs for 532 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 = -330.35101127 -330.362863719 -330.362863719 Force two-norm initial, final = 1.74032 1.53819e-05 Force max component initial, final = 1.62432 1.33189e-05 Final line search alpha, max atom move = 1 1.33189e-05 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35597 | 0.35597 | 0.35597 | 0.0 | 75.27 Neigh | 0.03878 | 0.03878 | 0.03878 | 0.0 | 8.20 Comm | 0.014403 | 0.014403 | 0.014403 | 0.0 | 3.05 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00049853 | 0.00049853 | 0.00049853 | 0.0 | 0.11 Other | | 0.06318 | | | 13.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14789 ave 14789 max 14789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14789 Ave neighs/atom = 127.491 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 : 17583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17583 -330.25583 -330.25583 534.89515 230.32552 -87.163097 1461.523 -330.25583 0 17600 -330.26888 -330.26888 -151.13608 -197.68512 -110.22187 -145.50125 -330.26888 0 17700 -330.26995 -330.26995 5.6520938 5.5423574 5.2533201 6.1606038 -330.26995 0 17800 -330.26999 -330.26999 -1.4409079 -1.6580015 -0.67780185 -1.9869203 -330.26999 0 17900 -330.27 -330.27 -0.46589088 -0.26814739 -0.46738465 -0.66214059 -330.27 0 18000 -330.27 -330.27 0.26823147 0.048434771 0.1419729 0.61428673 -330.27 0 18100 -330.27 -330.27 0.19942144 0.24152129 -0.25078297 0.607526 -330.27 0 18200 -330.27 -330.27 0.32191162 0.33427647 0.43937264 0.19208573 -330.27 0 18300 -330.27 -330.27 -0.29798816 -0.45171029 -0.86236834 0.42011415 -330.27 0 18400 -330.27 -330.27 0.0016622343 0.0081229926 0.00012302881 -0.0032593185 -330.27 0 18500 -330.27 -330.27 -0.00064792502 -0.0006536408 -0.0012951617 5.0274607e-06 -330.27 0 18600 -330.27 -330.27 3.6092612e-06 4.2733965e-06 3.6692063e-06 2.8851808e-06 -330.27 0 18700 -330.27 -330.27 -3.1568507e-07 -5.9181207e-07 -7.5766718e-08 -2.7947643e-07 -330.27 0 18755 -330.27 -330.27 9.5516592e-09 8.1107773e-09 1.3111351e-08 7.4328496e-09 -330.27 0 Loop time of 0.893667 on 1 procs for 1172 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.255831047 -330.26999588 -330.26999588 Force two-norm initial, final = 1.90465 2.8e-11 Force max component initial, final = 1.81025 1.62483e-11 Final line search alpha, max atom move = 1 1.62483e-11 Iterations, force evaluations = 1172 2344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75081 | 0.75081 | 0.75081 | 0.0 | 84.01 Neigh | 0.032978 | 0.032978 | 0.032978 | 0.0 | 3.69 Comm | 0.026687 | 0.026687 | 0.026687 | 0.0 | 2.99 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.02 Modify | 0.0010233 | 0.0010233 | 0.0010233 | 0.0 | 0.11 Other | | 0.08196 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3426 ave 3426 max 3426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 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 : 18755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18755 -330.15505 -330.15505 542.14069 152.49386 -43.674525 1517.6027 -330.15505 0 18800 -330.16948 -330.16948 -1.6143014 1.9806069 8.0742111 -14.897722 -330.16948 0 18900 -330.16982 -330.16982 13.651146 13.909838 18.338844 8.7047568 -330.16982 0 19000 -330.16984 -330.16984 0.63130127 0.57750326 0.60043251 0.71596803 -330.16984 0 19100 -330.16984 -330.16984 0.0020499227 -0.010782223 0.019693874 -0.0027618825 -330.16984 0 19200 -330.16984 -330.16984 1.4304307e-05 0.00051180654 0.00039408088 -0.00086297451 -330.16984 0 19300 -330.16984 -330.16984 2.9092409e-08 4.4022897e-07 -1.7857524e-07 -1.743765e-07 -330.16984 0 19400 -330.16984 -330.16984 -4.1642754e-09 -3.0878172e-08 -1.9852678e-08 3.8238024e-08 -330.16984 0 19489 -330.16984 -330.16984 -1.8375702e-09 -5.8076158e-09 -4.1222106e-09 4.4171156e-09 -330.16984 0 Loop time of 0.581643 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 = -330.155051166 -330.169836111 -330.169836111 Force two-norm initial, final = 1.96219 1.07798e-11 Force max component initial, final = 1.8804 7.20053e-12 Final line search alpha, max atom move = 1 7.20053e-12 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47452 | 0.47452 | 0.47452 | 0.0 | 81.58 Neigh | 0.036056 | 0.036056 | 0.036056 | 0.0 | 6.20 Comm | 0.018101 | 0.018101 | 0.018101 | 0.0 | 3.11 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00066948 | 0.00066948 | 0.00066948 | 0.0 | 0.12 Other | | 0.05218 | | | 8.97 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: 14743 ave 14743 max 14743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14743 Ave neighs/atom = 127.095 Neighbor list builds = 94 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19489 -330.05534 -330.05534 539.78268 106.52672 -3.0111606 1515.8325 -330.05534 0 19500 -330.06784 -330.06784 104.50382 167.31032 130.90004 15.301099 -330.06784 0 19600 -330.06951 -330.06951 70.692808 94.068821 37.484202 80.525402 -330.06951 0 19700 -330.06958 -330.06958 -1.4008586 -1.5129815 0.14973211 -2.8393265 -330.06958 0 19800 -330.06958 -330.06958 -0.68621842 -0.21010038 -0.91265804 -0.93589684 -330.06958 0 19900 -330.06958 -330.06958 -0.045186567 -0.11253506 -0.05585838 0.032833737 -330.06958 0 20000 -330.06958 -330.06958 -0.012668219 -0.052220812 0.073313554 -0.059097399 -330.06958 0 20100 -330.06958 -330.06958 0.00012336004 0.00016169734 6.5283342e-07 0.00020772996 -330.06958 0 20200 -330.06958 -330.06958 6.1974548e-07 -2.3954795e-06 2.7144023e-07 3.9832757e-06 -330.06958 0 20300 -330.06958 -330.06958 -1.6403185e-09 -1.9531408e-09 -1.5538281e-09 -1.4139867e-09 -330.06958 0 20315 -330.06958 -330.06958 -6.3101806e-09 -4.9311286e-09 -6.042854e-09 -7.9565593e-09 -330.06958 0 Loop time of 0.650904 on 1 procs for 826 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 = -330.055336788 -330.069582166 -330.069582166 Force two-norm initial, final = 1.9536 1.39679e-11 Force max component initial, final = 1.87894 9.86006e-12 Final line search alpha, max atom move = 1 9.86006e-12 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53745 | 0.53745 | 0.53745 | 0.0 | 82.57 Neigh | 0.036692 | 0.036692 | 0.036692 | 0.0 | 5.64 Comm | 0.019605 | 0.019605 | 0.019605 | 0.0 | 3.01 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.03 Modify | 0.00071144 | 0.00071144 | 0.00071144 | 0.0 | 0.11 Other | | 0.05627 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14711 ave 14711 max 14711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14711 Ave neighs/atom = 126.819 Neighbor list builds = 90 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20315 -329.96216 -329.96216 520.03256 75.54245 25.152425 1459.4028 -329.96216 0 20400 -329.97486 -329.97486 -4.3175117 -26.22738 6.9567404 6.3181044 -329.97486 0 20500 -329.97492 -329.97492 0.14313152 0.57467697 0.012865539 -0.15814796 -329.97492 0 20600 -329.97492 -329.97492 -0.20403585 -0.41804611 -0.21413545 0.020074012 -329.97492 0 20700 -329.97492 -329.97492 -0.014622959 -0.37780448 -0.030170297 0.36410589 -329.97492 0 20800 -329.97492 -329.97492 -0.000643742 0.0012715623 0.00083052061 -0.0040333089 -329.97492 0 20900 -329.97492 -329.97492 -0.00017665647 -0.00064313786 -8.1152239e-05 0.00019432068 -329.97492 0 21000 -329.97492 -329.97492 0.00061678192 0.00043670287 0.0006950054 0.00071863749 -329.97492 0 21100 -329.97492 -329.97492 -8.343821e-09 -1.1823886e-08 3.8211565e-09 -1.7028733e-08 -329.97492 0 21120 -329.97492 -329.97492 -5.5062909e-08 -7.7595844e-08 -1.1909045e-07 3.1497562e-08 -329.97492 0 Loop time of 0.751313 on 1 procs for 805 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 = -329.962155226 -329.974916455 -329.974916455 Force two-norm initial, final = 1.87796 1.8118e-10 Force max component initial, final = 1.80973 1.47736e-10 Final line search alpha, max atom move = 1 1.47736e-10 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61356 | 0.61356 | 0.61356 | 0.0 | 81.67 Neigh | 0.038836 | 0.038836 | 0.038836 | 0.0 | 5.17 Comm | 0.020102 | 0.020102 | 0.020102 | 0.0 | 2.68 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.03 Modify | 0.000772 | 0.000772 | 0.000772 | 0.0 | 0.10 Other | | 0.07781 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 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 : 21120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21120 -329.87832 -329.87832 471.76089 33.40142 32.863357 1349.0179 -329.87832 0 21200 -329.88886 -329.88886 -0.90329107 -3.3009227 -7.3162374 7.9072869 -329.88886 0 21300 -329.88892 -329.88892 4.5467066 3.7932772 6.7908182 3.0560242 -329.88892 0 21400 -329.88892 -329.88892 -0.68302035 -1.2791913 0.3065147 -1.0763845 -329.88892 0 21500 -329.88892 -329.88892 0.007853983 -0.023092892 0.052893953 -0.006239111 -329.88892 0 21578 -329.88892 -329.88892 -0.00064159883 0.0035216351 -0.0029184362 -0.0025279954 -329.88892 0 Loop time of 0.380661 on 1 procs for 458 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.878323365 -329.888919904 -329.888919904 Force two-norm initial, final = 1.7336 6.55413e-06 Force max component initial, final = 1.67352 4.37116e-06 Final line search alpha, max atom move = 1 4.37116e-06 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30097 | 0.30097 | 0.30097 | 0.0 | 79.07 Neigh | 0.033271 | 0.033271 | 0.033271 | 0.0 | 8.74 Comm | 0.012457 | 0.012457 | 0.012457 | 0.0 | 3.27 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.02 Modify | 0.0004487 | 0.0004487 | 0.0004487 | 0.0 | 0.12 Other | | 0.03344 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 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 : 21578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21578 -329.80415 -329.80415 406.14657 -14.126717 29.236337 1203.3301 -329.80415 0 21600 -329.81202 -329.81202 17.602691 12.585243 -7.7046352 47.927465 -329.81202 0 21700 -329.8124 -329.8124 1.4593403 1.5572649 3.9892323 -1.1684764 -329.8124 0 21800 -329.81241 -329.81241 2.4185719 5.0850678 1.2615691 0.90907888 -329.81241 0 21900 -329.81241 -329.81241 1.0870629 0.0090935372 1.8864907 1.3656044 -329.81241 0 22000 -329.81241 -329.81241 -0.074822172 -0.18437546 -0.048743943 0.0086528867 -329.81241 0 22100 -329.81241 -329.81241 0.0038195732 -0.0097335893 0.007205003 0.013987306 -329.81241 0 22200 -329.81241 -329.81241 0.0018026712 0.00077163402 0.004978845 -0.00034246532 -329.81241 0 22300 -329.81241 -329.81241 2.4889937e-07 5.1770145e-06 5.4686554e-06 -9.8989718e-06 -329.81241 0 22400 -329.81241 -329.81241 -4.1376193e-09 -6.1012107e-08 5.5261398e-08 -6.6621481e-09 -329.81241 0 22500 -329.81241 -329.81241 7.9569071e-09 8.404978e-09 7.568992e-09 7.8967511e-09 -329.81241 0 22506 -329.81241 -329.81241 -2.3307665e-09 -3.2052799e-09 -3.1266917e-09 -6.6032797e-10 -329.81241 0 Loop time of 0.682932 on 1 procs for 928 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.804151748 -329.812408627 -329.812408627 Force two-norm initial, final = 1.54547 6.51827e-12 Force max component initial, final = 1.49335 3.97975e-12 Final line search alpha, max atom move = 1 3.97975e-12 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57583 | 0.57583 | 0.57583 | 0.0 | 84.32 Neigh | 0.023309 | 0.023309 | 0.023309 | 0.0 | 3.41 Comm | 0.020388 | 0.020388 | 0.020388 | 0.0 | 2.99 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.02 Modify | 0.00080156 | 0.00080156 | 0.00080156 | 0.0 | 0.12 Other | | 0.06244 | | | 9.14 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: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 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 : 22506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22506 -329.73925 -329.73925 341.11078 -46.963974 27.375063 1042.9213 -329.73925 0 22600 -329.74535 -329.74535 -60.527289 -94.380793 -35.940042 -51.261032 -329.74535 0 22700 -329.74537 -329.74537 -0.66742087 -0.86120962 0.68351464 -1.8245676 -329.74537 0 22800 -329.74537 -329.74537 -0.5651435 -1.1295902 -0.73432206 0.16848173 -329.74537 0 22900 -329.74537 -329.74537 0.29461467 0.24841841 0.29652284 0.33890275 -329.74537 0 23000 -329.74537 -329.74537 -0.0045482114 -0.0007595692 -8.1769323e-05 -0.012803296 -329.74537 0 23100 -329.74537 -329.74537 -0.00019649831 -0.0034263071 -0.0007412336 0.0035780457 -329.74537 0 23147 -329.74537 -329.74537 0.0006877083 -0.00050710413 -0.00016611516 0.0027363442 -329.74537 0 Loop time of 0.497019 on 1 procs for 641 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.739246011 -329.74536887 -329.74536887 Force two-norm initial, final = 1.34036 3.48083e-06 Force max component initial, final = 1.2947 3.39655e-06 Final line search alpha, max atom move = 1 3.39655e-06 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40845 | 0.40845 | 0.40845 | 0.0 | 82.18 Neigh | 0.028344 | 0.028344 | 0.028344 | 0.0 | 5.70 Comm | 0.015309 | 0.015309 | 0.015309 | 0.0 | 3.08 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00057149 | 0.00057149 | 0.00057149 | 0.0 | 0.11 Other | | 0.04423 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 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 : 23147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23147 -329.68354 -329.68354 282.96741 -58.938146 30.4633 877.37709 -329.68354 0 23200 -329.68779 -329.68779 -7.7693455 -13.737724 -4.351756 -5.2185567 -329.68779 0 23300 -329.68785 -329.68785 -0.094533971 0.21511266 -0.69061909 0.19190452 -329.68785 0 23400 -329.68785 -329.68785 -0.057417807 0.43793219 -0.68498167 0.074796059 -329.68785 0 23500 -329.68785 -329.68785 0.048394535 0.064322825 -0.44541887 0.52627966 -329.68785 0 23600 -329.68785 -329.68785 -3.45589e-05 -0.00031295526 -0.00018661452 0.00039589307 -329.68785 0 23615 -329.68785 -329.68785 -0.00020897548 -0.00050408909 0.0011382491 -0.0012610865 -329.68785 0 Loop time of 0.382615 on 1 procs for 468 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.683542309 -329.687854381 -329.687854381 Force two-norm initial, final = 1.12903 2.30976e-06 Force max component initial, final = 1.0895 1.56583e-06 Final line search alpha, max atom move = 1 1.56583e-06 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30164 | 0.30164 | 0.30164 | 0.0 | 78.84 Neigh | 0.034346 | 0.034346 | 0.034346 | 0.0 | 8.98 Comm | 0.012661 | 0.012661 | 0.012661 | 0.0 | 3.31 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.03 Modify | 0.00040865 | 0.00040865 | 0.00040865 | 0.0 | 0.11 Other | | 0.03346 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 Neighbor list builds = 91 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23615 -329.63733 -329.63733 230.70211 -52.982834 35.114544 709.97461 -329.63733 0 23700 -329.64013 -329.64013 6.154522 3.3294329 19.092097 -3.9579638 -329.64013 0 23800 -329.64016 -329.64016 -0.99098949 -0.33703312 -1.0058233 -1.630112 -329.64016 0 23900 -329.64016 -329.64016 -0.58696123 -0.66970772 -0.91327759 -0.17789838 -329.64016 0 24000 -329.64016 -329.64016 0.24210599 0.27444778 0.2251963 0.2266739 -329.64016 0 24100 -329.64016 -329.64016 -0.00072140454 -0.00015007198 0.0007005083 -0.0027146499 -329.64016 0 24200 -329.64016 -329.64016 0.00018862405 -0.00010787319 -5.5565517e-05 0.00072931085 -329.64016 0 24300 -329.64016 -329.64016 -4.7263527e-06 -8.5915971e-07 7.9631577e-06 -2.1283056e-05 -329.64016 0 24400 -329.64016 -329.64016 -4.3111316e-10 -2.3540266e-09 -4.7226202e-09 5.7833073e-09 -329.64016 0 24408 -329.64016 -329.64016 -6.7921871e-09 -7.6868335e-09 -2.2854145e-09 -1.0404313e-08 -329.64016 0 Loop time of 0.602494 on 1 procs for 793 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.637325042 -329.640156749 -329.640156749 Force two-norm initial, final = 0.914556 3.77697e-11 Force max component initial, final = 0.881831 1.2922e-11 Final line search alpha, max atom move = 1 1.2922e-11 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49875 | 0.49875 | 0.49875 | 0.0 | 82.78 Neigh | 0.031144 | 0.031144 | 0.031144 | 0.0 | 5.17 Comm | 0.018363 | 0.018363 | 0.018363 | 0.0 | 3.05 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00068235 | 0.00068235 | 0.00068235 | 0.0 | 0.11 Other | | 0.05341 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 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 : 24408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24408 -329.6011 -329.6011 182.74152 -31.16246 36.459778 542.92725 -329.6011 0 24500 -329.60277 -329.60277 4.5698465 -4.9454733 20.593213 -1.9381999 -329.60277 0 24600 -329.60277 -329.60277 -0.18571195 -0.10487157 -0.23395825 -0.21830602 -329.60277 0 24700 -329.60277 -329.60277 -0.014646269 -0.015047961 -0.011674101 -0.017216746 -329.60277 0 24800 -329.60277 -329.60277 -2.0800236e-05 -9.3807955e-05 2.9468318e-05 1.9389286e-06 -329.60277 0 24900 -329.60277 -329.60277 -3.1875644e-07 3.5864183e-07 6.7156333e-07 -1.9864745e-06 -329.60277 0 24979 -329.60277 -329.60277 -3.871683e-09 -1.4040737e-09 -4.9526574e-09 -5.2583179e-09 -329.60277 0 Loop time of 0.435626 on 1 procs for 571 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.601101158 -329.602774864 -329.602774864 Force two-norm initial, final = 0.699359 1.50235e-11 Force max component initial, final = 0.674483 6.53227e-12 Final line search alpha, max atom move = 1 6.53227e-12 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35781 | 0.35781 | 0.35781 | 0.0 | 82.14 Neigh | 0.024856 | 0.024856 | 0.024856 | 0.0 | 5.71 Comm | 0.013318 | 0.013318 | 0.013318 | 0.0 | 3.06 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.03 Modify | 0.000489 | 0.000489 | 0.000489 | 0.0 | 0.11 Other | | 0.03905 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14661 ave 14661 max 14661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14661 Ave neighs/atom = 126.388 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 : 24979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24979 -329.57565 -329.57565 136.12079 0.47648857 31.511431 376.37446 -329.57565 0 25000 -329.57641 -329.57641 17.914013 35.68717 68.343929 -50.28906 -329.57641 0 25100 -329.57647 -329.57647 -1.2784997 -0.87496154 -1.5281855 -1.4323521 -329.57647 0 25200 -329.57647 -329.57647 0.54636169 0.71202062 0.44342144 0.48364302 -329.57647 0 25300 -329.57647 -329.57647 -0.073189308 0.13144276 0.082472715 -0.4334834 -329.57647 0 25400 -329.57647 -329.57647 0.022160284 0.030497945 0.022051231 0.013931676 -329.57647 0 25500 -329.57647 -329.57647 0.00072341807 -0.00020663224 -2.1032334e-05 0.0023979188 -329.57647 0 25600 -329.57647 -329.57647 -1.770828e-06 -2.2864684e-07 -5.8548731e-06 7.7103579e-07 -329.57647 0 25700 -329.57647 -329.57647 1.7052503e-09 1.6929782e-08 -8.9464748e-10 -1.0919384e-08 -329.57647 0 25794 -329.57647 -329.57647 2.884086e-09 8.3096625e-09 3.9262416e-09 -3.5836461e-09 -329.57647 0 Loop time of 0.617112 on 1 procs for 815 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.575647973 -329.576469528 -329.576469528 Force two-norm initial, final = 0.484781 1.46947e-11 Force max component initial, final = 0.467649 1.03264e-11 Final line search alpha, max atom move = 1 1.03264e-11 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5161 | 0.5161 | 0.5161 | 0.0 | 83.63 Neigh | 0.023996 | 0.023996 | 0.023996 | 0.0 | 3.89 Comm | 0.01914 | 0.01914 | 0.01914 | 0.0 | 3.10 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00072813 | 0.00072813 | 0.00072813 | 0.0 | 0.12 Other | | 0.05701 | | | 9.24 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: 14665 ave 14665 max 14665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14665 Ave neighs/atom = 126.422 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 : 25794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25794 -329.56187 -329.56187 80.834918 18.325286 19.27779 204.90168 -329.56187 0 25800 -329.56203 -329.56203 26.613802 18.293894 15.734131 45.813382 -329.56203 0 25900 -329.56212 -329.56212 -0.5347358 -0.45794597 -0.75126099 -0.39500045 -329.56212 0 26000 -329.56212 -329.56212 0.24928762 -0.50066374 0.45033317 0.79819343 -329.56212 0 26100 -329.56212 -329.56212 -0.014126643 -0.012649806 -0.014954845 -0.014775278 -329.56212 0 26143 -329.56212 -329.56212 0.0045033425 0.0071108428 0.0029376466 0.0034615382 -329.56212 0 Loop time of 0.262642 on 1 procs for 349 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.561866925 -329.562124778 -329.562124778 Force two-norm initial, final = 0.265486 1.06938e-05 Force max component initial, final = 0.254625 8.83704e-06 Final line search alpha, max atom move = 1 8.83704e-06 Iterations, force evaluations = 349 698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21494 | 0.21494 | 0.21494 | 0.0 | 81.84 Neigh | 0.015302 | 0.015302 | 0.015302 | 0.0 | 5.83 Comm | 0.0082245 | 0.0082245 | 0.0082245 | 0.0 | 3.13 Output | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.02 Modify | 0.00031137 | 0.00031137 | 0.00031137 | 0.0 | 0.12 Other | | 0.02381 | | | 9.06 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: 14657 ave 14657 max 14657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14657 Ave neighs/atom = 126.353 Neighbor list builds = 40 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 : 26143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26143 -329.5603 -329.5603 10.776831 4.5806151 1.6902313 26.059648 -329.5603 0 26200 -329.56032 -329.56032 0.064991776 0.24122949 0.15071613 -0.19697029 -329.56032 0 26300 -329.56032 -329.56032 0.018400003 -0.036436563 0.19130792 -0.099671352 -329.56032 0 26400 -329.56032 -329.56032 0.02787467 0.067933191 0.045436942 -0.029746124 -329.56032 0 26500 -329.56032 -329.56032 -0.008146692 -0.016960535 -0.00067586584 -0.0068036754 -329.56032 0 26600 -329.56032 -329.56032 2.5112798e-05 -0.00023620801 0.00027755712 3.3989289e-05 -329.56032 0 26700 -329.56032 -329.56032 -4.4598138e-08 -1.0713433e-06 1.3194591e-06 -3.819102e-07 -329.56032 0 26792 -329.56032 -329.56032 7.208425e-09 3.0461978e-09 8.870954e-09 9.7081233e-09 -329.56032 0 Loop time of 0.437511 on 1 procs for 649 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.560297796 -329.560316601 -329.560316601 Force two-norm initial, final = 0.0376218 2.24254e-11 Force max component initial, final = 0.032386 1.20649e-11 Final line search alpha, max atom move = 1 1.20649e-11 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37832 | 0.37832 | 0.37832 | 0.0 | 86.47 Neigh | 0.005969 | 0.005969 | 0.005969 | 0.0 | 1.36 Comm | 0.012717 | 0.012717 | 0.012717 | 0.0 | 2.91 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.03 Modify | 0.00053406 | 0.00053406 | 0.00053406 | 0.0 | 0.12 Other | | 0.03985 | | | 9.11 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: 14657 ave 14657 max 14657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14657 Ave neighs/atom = 126.353 Neighbor list builds = 16 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 : 26792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26792 -329.57098 -329.57098 -60.857747 -16.161069 -16.840672 -149.5715 -329.57098 0 26800 -329.5711 -329.5711 -0.620363 18.846768 2.0396708 -22.747528 -329.5711 0 26900 -329.57113 -329.57113 0.21618018 2.1042205 -2.5284056 1.0727257 -329.57113 0 27000 -329.57113 -329.57113 -0.006628801 -0.79796922 0.59169238 0.18639044 -329.57113 0 27100 -329.57113 -329.57113 0.67516411 0.63086335 0.54263524 0.85199373 -329.57113 0 27200 -329.57113 -329.57113 -0.022011875 -0.080803648 -0.025855315 0.040623338 -329.57113 0 27226 -329.57113 -329.57113 -0.0020109205 -0.00076567918 -0.0053037436 3.6661391e-05 -329.57113 0 Loop time of 0.308049 on 1 procs for 434 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.570977028 -329.571126753 -329.571126753 Force two-norm initial, final = 0.194792 1.62126e-05 Force max component initial, final = 0.185884 6.59103e-06 Final line search alpha, max atom move = 1 6.59103e-06 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26146 | 0.26146 | 0.26146 | 0.0 | 84.88 Neigh | 0.0084872 | 0.0084872 | 0.0084872 | 0.0 | 2.76 Comm | 0.0092483 | 0.0092483 | 0.0092483 | 0.0 | 3.00 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.03 Modify | 0.00037909 | 0.00037909 | 0.00037909 | 0.0 | 0.12 Other | | 0.02838 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14665 ave 14665 max 14665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14665 Ave neighs/atom = 126.422 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 : 27226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27226 -329.59354 -329.59354 -116.84719 -9.2567115 -31.464387 -309.82049 -329.59354 0 27300 -329.59413 -329.59413 9.2269823 18.788336 3.7670517 5.1255587 -329.59413 0 27400 -329.59414 -329.59414 0.023138534 -0.36395046 0.68676633 -0.25340027 -329.59414 0 27500 -329.59414 -329.59414 -0.004458169 0.0041906342 -0.007637213 -0.0099279283 -329.59414 0 27600 -329.59414 -329.59414 0.00025536904 0.0082045817 0.0060467671 -0.013485242 -329.59414 0 27625 -329.59414 -329.59414 -0.00033894789 0.00072958637 -0.00094829536 -0.00079813468 -329.59414 0 Loop time of 0.28883 on 1 procs for 399 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.593539078 -329.594144645 -329.594144645 Force two-norm initial, final = 0.400086 3.33299e-06 Force max component initial, final = 0.385015 1.17834e-06 Final line search alpha, max atom move = 1 1.17834e-06 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22991 | 0.22991 | 0.22991 | 0.0 | 79.60 Neigh | 0.024873 | 0.024873 | 0.024873 | 0.0 | 8.61 Comm | 0.0093431 | 0.0093431 | 0.0093431 | 0.0 | 3.23 Output | 6.4373e-05 | 6.4373e-05 | 6.4373e-05 | 0.0 | 0.02 Modify | 0.00032926 | 0.00032926 | 0.00032926 | 0.0 | 0.11 Other | | 0.02431 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14673 ave 14673 max 14673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14673 Ave neighs/atom = 126.491 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 : 27625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27625 -329.62726 -329.62726 -158.93376 19.102219 -39.182853 -456.72064 -329.62726 0 27700 -329.62858 -329.62858 -6.0882511 -2.3999182 -4.3916656 -11.47317 -329.62858 0 27800 -329.62858 -329.62858 0.65861027 -0.25041346 1.0244978 1.2017465 -329.62858 0 27900 -329.62858 -329.62858 0.98874601 0.9619753 1.2866448 0.7176179 -329.62858 0 28000 -329.62858 -329.62858 -0.30806528 -0.18016502 -0.40695309 -0.33707772 -329.62858 0 28100 -329.62858 -329.62858 8.5357083e-06 0.00013721942 -0.0005376891 0.0004260768 -329.62858 0 28185 -329.62858 -329.62858 -0.0010442831 -0.002132007 -0.00040763279 -0.00059320946 -329.62858 0 Loop time of 0.388732 on 1 procs for 560 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.627258824 -329.628583732 -329.628583732 Force two-norm initial, final = 0.588952 2.81027e-06 Force max component initial, final = 0.567504 2.64859e-06 Final line search alpha, max atom move = 1 2.64859e-06 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32656 | 0.32656 | 0.32656 | 0.0 | 84.01 Neigh | 0.015549 | 0.015549 | 0.015549 | 0.0 | 4.00 Comm | 0.011708 | 0.011708 | 0.011708 | 0.0 | 3.01 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00048137 | 0.00048137 | 0.00048137 | 0.0 | 0.12 Other | | 0.03435 | | | 8.84 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: 14657 ave 14657 max 14657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14657 Ave neighs/atom = 126.353 Neighbor list builds = 45 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 : 28185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28185 -329.67143 -329.67143 -199.02719 42.414429 -39.759343 -599.73666 -329.67143 0 28200 -329.67352 -329.67352 8.9481242 3.2481483 5.6993745 17.89685 -329.67352 0 28300 -329.67375 -329.67375 -0.80532074 -2.5603046 0.98511788 -0.84077551 -329.67375 0 28400 -329.67375 -329.67375 -0.026374041 1.1292181 -0.77045153 -0.43788869 -329.67375 0 28500 -329.67375 -329.67375 0.12381817 0.15010838 0.11460355 0.10674259 -329.67375 0 28600 -329.67375 -329.67375 0.0033071115 0.0010655002 0.0061807511 0.0026750832 -329.67375 0 28700 -329.67375 -329.67375 3.5703801e-05 -0.00013555233 -3.3069205e-05 0.00027573294 -329.67375 0 28800 -329.67375 -329.67375 1.8370417e-07 1.5435534e-06 7.8570441e-07 -1.7781453e-06 -329.67375 0 28856 -329.67375 -329.67375 3.5111505e-08 -1.7023295e-08 6.4515602e-08 5.7842207e-08 -329.67375 0 Loop time of 0.460987 on 1 procs for 671 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.671434629 -329.673751638 -329.673751638 Force two-norm initial, final = 0.773162 2.0886e-10 Force max component initial, final = 0.745096 8.01408e-11 Final line search alpha, max atom move = 1 8.01408e-11 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3892 | 0.3892 | 0.3892 | 0.0 | 84.43 Neigh | 0.016465 | 0.016465 | 0.016465 | 0.0 | 3.57 Comm | 0.013793 | 0.013793 | 0.013793 | 0.0 | 2.99 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.03 Modify | 0.00056314 | 0.00056314 | 0.00056314 | 0.0 | 0.12 Other | | 0.04084 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14674 ave 14674 max 14674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14674 Ave neighs/atom = 126.5 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 : 28856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28856 -329.72576 -329.72576 -242.92596 49.639476 -35.080215 -743.33713 -329.72576 0 28900 -329.72929 -329.72929 -16.778164 -8.3859878 -61.75141 19.802905 -329.72929 0 29000 -329.72937 -329.72937 1.7910631 7.7615093 4.0735879 -6.4619079 -329.72937 0 29100 -329.72937 -329.72937 -0.050241505 0.24919559 -0.6877284 0.2878083 -329.72937 0 29200 -329.72938 -329.72938 0.70485465 0.36769619 -0.011117174 1.7579849 -329.72938 0 29300 -329.72938 -329.72938 0.22649361 -0.0018538414 0.30176972 0.37956494 -329.72938 0 29400 -329.72938 -329.72938 0.41254637 0.85586432 0.16219576 0.21957902 -329.72938 0 29500 -329.72938 -329.72938 0.1311372 -0.10746505 0.29343036 0.20744629 -329.72938 0 29600 -329.72938 -329.72938 0.2912911 0.43073996 0.22486681 0.21826654 -329.72938 0 29700 -329.72938 -329.72938 -0.0021185677 -0.0041474975 -0.0021500755 -5.8129974e-05 -329.72938 0 29800 -329.72938 -329.72938 -0.00060986564 -0.00096944321 0.0012582598 -0.0021184135 -329.72938 0 29900 -329.72938 -329.72938 4.1353569e-05 4.3388643e-05 4.170707e-05 3.8964994e-05 -329.72938 0 29986 -329.72938 -329.72938 -6.8837157e-07 -8.6946892e-07 -9.8213612e-07 -2.1350968e-07 -329.72938 0 Loop time of 0.802173 on 1 procs for 1130 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.725758329 -329.729375293 -329.729375293 Force two-norm initial, final = 0.956594 1.67701e-09 Force max component initial, final = 0.923325 1.21971e-09 Final line search alpha, max atom move = 1 1.21971e-09 Iterations, force evaluations = 1130 2260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6635 | 0.6635 | 0.6635 | 0.0 | 82.71 Neigh | 0.041883 | 0.041883 | 0.041883 | 0.0 | 5.22 Comm | 0.024814 | 0.024814 | 0.024814 | 0.0 | 3.09 Output | 0.00018644 | 0.00018644 | 0.00018644 | 0.0 | 0.02 Modify | 0.00099134 | 0.00099134 | 0.00099134 | 0.0 | 0.12 Other | | 0.07079 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 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 : 29986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29986 -329.79034 -329.79034 -291.14677 41.280781 -29.072779 -885.64832 -329.79034 0 30000 -329.79501 -329.79501 19.938007 95.173996 8.456563 -43.81654 -329.79501 0 30100 -329.79557 -329.79557 7.6289984 -2.5521385 -29.29331 54.732444 -329.79557 0 30200 -329.79558 -329.79558 -0.85666629 -0.65447352 -0.80904659 -1.1064788 -329.79558 0 30300 -329.79558 -329.79558 -0.33426036 -0.011244737 -0.76079459 -0.23074176 -329.79558 0 30400 -329.79558 -329.79558 -0.018218248 0.13742579 0.065217145 -0.25729768 -329.79558 0 30500 -329.79558 -329.79558 -0.0019964089 -0.029092642 -0.015026977 0.038130392 -329.79558 0 30600 -329.79558 -329.79558 -0.15973007 -0.19264432 -0.32803718 0.041491283 -329.79558 0 30700 -329.79558 -329.79558 -0.0027616303 0.18607841 -0.066645744 -0.12771756 -329.79558 0 30705 -329.79558 -329.79558 -0.022257906 -0.040165655 -0.0067743305 -0.019833732 -329.79558 0 Loop time of 0.504856 on 1 procs for 719 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.79034328 -329.795579251 -329.795579251 Force two-norm initial, final = 1.13739 6.15938e-05 Force max component initial, final = 1.09984 4.98584e-05 Final line search alpha, max atom move = 1 4.98584e-05 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41352 | 0.41352 | 0.41352 | 0.0 | 81.91 Neigh | 0.031508 | 0.031508 | 0.031508 | 0.0 | 6.24 Comm | 0.015705 | 0.015705 | 0.015705 | 0.0 | 3.11 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.03 Modify | 0.00053072 | 0.00053072 | 0.00053072 | 0.0 | 0.11 Other | | 0.04345 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 94 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30705 -329.86563 -329.86563 -342.74047 16.732647 -26.350504 -1018.6036 -329.86563 0 30800 -329.87269 -329.87269 -16.450051 -57.524037 19.46067 -11.286785 -329.87269 0 30900 -329.87275 -329.87275 0.51144711 2.4726115 0.14009863 -1.0783688 -329.87275 0 31000 -329.87275 -329.87275 -3.1611745 -3.42567 -1.0813131 -4.9765405 -329.87275 0 31100 -329.87275 -329.87275 0.15136764 0.080190631 0.20104784 0.17286445 -329.87275 0 31200 -329.87275 -329.87275 -0.0029787583 0.0090401037 0.0090286681 -0.027005047 -329.87275 0 31213 -329.87275 -329.87275 0.0026347895 0.015193403 0.0067533201 -0.014042354 -329.87275 0 Loop time of 0.382593 on 1 procs for 508 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.865633477 -329.872748918 -329.872748918 Force two-norm initial, final = 1.30668 2.78452e-05 Force max component initial, final = 1.26459 1.88534e-05 Final line search alpha, max atom move = 1 1.88534e-05 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29646 | 0.29646 | 0.29646 | 0.0 | 77.49 Neigh | 0.040758 | 0.040758 | 0.040758 | 0.0 | 10.65 Comm | 0.012821 | 0.012821 | 0.012821 | 0.0 | 3.35 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00043201 | 0.00043201 | 0.00043201 | 0.0 | 0.11 Other | | 0.03204 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 31213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31213 -329.95203 -329.95203 -391.82081 -20.515093 -27.706498 -1127.2408 -329.95203 0 31300 -329.961 -329.961 -29.351182 -42.185635 -35.130326 -10.737586 -329.961 0 31400 -329.96108 -329.96108 -1.8349874 -0.82450115 -2.3666337 -2.3138274 -329.96108 0 31500 -329.96108 -329.96108 0.27837773 0.33304177 -0.53547731 1.0375687 -329.96108 0 31600 -329.96108 -329.96108 0.14990228 2.1112827 -0.027147062 -1.6344288 -329.96108 0 31700 -329.96108 -329.96108 0.046424573 0.1565847 0.06988294 -0.087193916 -329.96108 0 31800 -329.96108 -329.96108 0.092564997 0.075506015 0.10295513 0.099233848 -329.96108 0 31900 -329.96108 -329.96108 0.0066133151 -0.009606652 0.0030786539 0.026367943 -329.96108 0 32000 -329.96108 -329.96108 -0.00074229726 -0.00078174955 -0.00074146184 -0.00070368039 -329.96108 0 32016 -329.96108 -329.96108 -2.9107835e-05 0.00029457129 -0.00094473886 0.00056284407 -329.96108 0 Loop time of 0.641112 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 = -329.952027426 -329.96108154 -329.96108154 Force two-norm initial, final = 1.44705 1.62546e-06 Force max component initial, final = 1.399 1.17208e-06 Final line search alpha, max atom move = 1 1.17208e-06 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52386 | 0.52386 | 0.52386 | 0.0 | 81.71 Neigh | 0.036298 | 0.036298 | 0.036298 | 0.0 | 5.66 Comm | 0.020291 | 0.020291 | 0.020291 | 0.0 | 3.16 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.03 Modify | 0.00078225 | 0.00078225 | 0.00078225 | 0.0 | 0.12 Other | | 0.0597 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 Neighbor list builds = 105 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 : 32016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32016 -330.04892 -330.04892 -425.71309 -56.501472 -24.905176 -1195.7326 -330.04892 0 32100 -330.05953 -330.05953 16.025481 20.007474 31.342031 -3.2730616 -330.05953 0 32200 -330.05962 -330.05962 3.9044313 3.9009967 0.37567338 7.4366237 -330.05962 0 32300 -330.05963 -330.05963 1.0572261 -0.030365951 6.0705162 -2.8684719 -330.05963 0 32400 -330.05963 -330.05963 -0.14665409 -0.25487591 0.065485715 -0.25057209 -330.05963 0 32500 -330.05963 -330.05963 -0.1878408 -0.24476498 -0.14342952 -0.17532791 -330.05963 0 32600 -330.05963 -330.05963 -0.067296117 -0.010768331 -0.13689795 -0.054222066 -330.05963 0 32700 -330.05963 -330.05963 -0.2495663 -0.43945205 -0.039528931 -0.26971793 -330.05963 0 32800 -330.05963 -330.05963 0.0017426196 0.0030593971 0.0034228906 -0.0012544287 -330.05963 0 32900 -330.05963 -330.05963 -0.0002131883 -0.0001637735 -0.00017538628 -0.00030040513 -330.05963 0 33000 -330.05963 -330.05963 1.2820043e-06 -5.1632373e-06 2.6833649e-06 6.3258853e-06 -330.05963 0 33042 -330.05963 -330.05963 -6.5063439e-07 -4.24783e-07 -4.8306982e-07 -1.0440503e-06 -330.05963 0 Loop time of 0.75733 on 1 procs for 1026 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.048919681 -330.059629188 -330.059629188 Force two-norm initial, final = 1.53837 1.62849e-09 Force max component initial, final = 1.48346 1.29552e-09 Final line search alpha, max atom move = 1 1.29552e-09 Iterations, force evaluations = 1026 2052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61608 | 0.61608 | 0.61608 | 0.0 | 81.35 Neigh | 0.048535 | 0.048535 | 0.048535 | 0.0 | 6.41 Comm | 0.023966 | 0.023966 | 0.023966 | 0.0 | 3.16 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.03 Modify | 0.00088024 | 0.00088024 | 0.00088024 | 0.0 | 0.12 Other | | 0.06768 | | | 8.94 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: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 Neighbor list builds = 139 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 : 33042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33042 -330.15339 -330.15339 -432.265 -76.903815 -5.4755784 -1214.4156 -330.15339 0 33100 -330.16484 -330.16484 37.750627 35.299598 37.899663 40.052621 -330.16484 0 33200 -330.1651 -330.1651 0.15933331 0.48373843 -1.1220327 1.1162942 -330.1651 0 33300 -330.1651 -330.1651 -0.84195573 -0.076444741 -1.1906463 -1.2587761 -330.1651 0 33400 -330.1651 -330.1651 -0.058263482 -0.2324753 0.063999328 -0.0063144775 -330.1651 0 33500 -330.1651 -330.1651 -0.093303347 0.065622519 -0.37726358 0.031731024 -330.1651 0 33600 -330.1651 -330.1651 -0.048599066 -0.078847628 0.0027071555 -0.069656726 -330.1651 0 33700 -330.1651 -330.1651 -0.013270654 -0.0083630702 -0.019076926 -0.012371966 -330.1651 0 33800 -330.1651 -330.1651 -0.00017269911 -5.3749522e-05 -5.2445954e-05 -0.00041190185 -330.1651 0 33900 -330.1651 -330.1651 -6.4248162e-08 -7.7525156e-08 1.0586057e-08 -1.2580539e-07 -330.1651 0 34000 -330.1651 -330.1651 1.8296176e-09 -2.5919323e-09 3.4455697e-09 4.6352153e-09 -330.1651 0 34040 -330.1651 -330.1651 6.3370393e-10 1.3297206e-09 -2.8025439e-08 2.859683e-08 -330.1651 0 Loop time of 0.707651 on 1 procs for 998 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.153387513 -330.165103826 -330.165103826 Force two-norm initial, final = 1.56601 4.98517e-11 Force max component initial, final = 1.50606 3.54724e-11 Final line search alpha, max atom move = 1 3.54724e-11 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58487 | 0.58487 | 0.58487 | 0.0 | 82.65 Neigh | 0.036272 | 0.036272 | 0.036272 | 0.0 | 5.13 Comm | 0.02215 | 0.02215 | 0.02215 | 0.0 | 3.13 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.00085902 | 0.00085902 | 0.00085902 | 0.0 | 0.12 Other | | 0.06333 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 98 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34040 -330.25969 -330.25969 -414.68296 -93.277732 29.784548 -1180.5557 -330.25969 0 34100 -330.27129 -330.27129 -3.112757 -0.84715417 -5.3189676 -3.1721492 -330.27129 0 34200 -330.27154 -330.27154 2.195756 2.0859081 2.3270722 2.1742877 -330.27154 0 34300 -330.27154 -330.27154 0.093031045 1.0697528 -0.33959308 -0.45106654 -330.27154 0 34400 -330.27154 -330.27154 -0.23664342 -0.25018223 -0.22832753 -0.23142049 -330.27154 0 34495 -330.27154 -330.27154 0.0016644948 0.00131339 0.0028518123 0.00082828208 -330.27154 0 Loop time of 0.349004 on 1 procs for 455 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.259690452 -330.271541564 -330.271541564 Force two-norm initial, final = 1.52677 4.13799e-06 Force max component initial, final = 1.46352 3.53392e-06 Final line search alpha, max atom move = 1 3.53392e-06 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27561 | 0.27561 | 0.27561 | 0.0 | 78.97 Neigh | 0.030301 | 0.030301 | 0.030301 | 0.0 | 8.68 Comm | 0.011634 | 0.011634 | 0.011634 | 0.0 | 3.33 Output | 6.7711e-05 | 6.7711e-05 | 6.7711e-05 | 0.0 | 0.02 Modify | 0.0003624 | 0.0003624 | 0.0003624 | 0.0 | 0.10 Other | | 0.03103 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 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 : 34495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34495 -330.36026 -330.36026 -380.79336 -125.67363 70.065833 -1086.7723 -330.36026 0 34500 -330.36818 -330.36818 -213.01358 26.827181 -960.08517 294.21723 -330.36818 0 34600 -330.37116 -330.37116 15.929717 25.903016 10.516657 11.369477 -330.37116 0 34700 -330.37118 -330.37118 -2.1719345 -0.99642365 -5.0056192 -0.51376069 -330.37118 0 34800 -330.37118 -330.37118 -0.12285108 -0.18749459 -0.0076905205 -0.17336812 -330.37118 0 34900 -330.37118 -330.37118 0.0083256659 0.011949775 0.014746856 -0.001719633 -330.37118 0 35000 -330.37118 -330.37118 0.015047995 0.011510172 0.016703379 0.016930435 -330.37118 0 35100 -330.37118 -330.37118 0.00040764375 0.0010378852 0.0006165698 -0.00043152376 -330.37118 0 35159 -330.37118 -330.37118 -0.0029919779 -0.0030251232 -0.0032863364 -0.0026644741 -330.37118 0 Loop time of 0.469386 on 1 procs for 664 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 = -330.360264535 -330.371180538 -330.371180538 Force two-norm initial, final = 1.41443 6.48753e-06 Force max component initial, final = 1.3468 4.07085e-06 Final line search alpha, max atom move = 1 4.07085e-06 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38112 | 0.38112 | 0.38112 | 0.0 | 81.19 Neigh | 0.031763 | 0.031763 | 0.031763 | 0.0 | 6.77 Comm | 0.014903 | 0.014903 | 0.014903 | 0.0 | 3.18 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00056553 | 0.00056553 | 0.00056553 | 0.0 | 0.12 Other | | 0.04093 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 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 : 35159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35159 -330.44689 -330.44689 -323.25575 -168.74667 110.46138 -911.48195 -330.44689 0 35200 -330.45516 -330.45516 15.456141 42.912722 -23.901499 27.3572 -330.45516 0 35300 -330.45549 -330.45549 8.490244 1.0037812 16.989039 7.4779115 -330.45549 0 35400 -330.4555 -330.4555 3.6469601 5.6416991 1.378189 3.9209921 -330.4555 0 35500 -330.4555 -330.4555 0.28591184 0.091813569 0.12697436 0.63894759 -330.4555 0 35600 -330.4555 -330.4555 -0.34022876 -0.40596161 -0.070322127 -0.54440253 -330.4555 0 35700 -330.4555 -330.4555 -0.026701643 -0.4963804 -0.13684723 0.5531227 -330.4555 0 35800 -330.4555 -330.4555 0.25073595 0.44575856 0.16715404 0.13929524 -330.4555 0 35900 -330.4555 -330.4555 -0.026806209 0.011245968 -0.0046638987 -0.087000697 -330.4555 0 36000 -330.4555 -330.4555 -0.0030437061 -0.0037892236 -0.0048470055 -0.00049488929 -330.4555 0 36100 -330.4555 -330.4555 0.0028845001 0.0026254058 0.00131344 0.0047146546 -330.4555 0 36200 -330.4555 -330.4555 -0.00010003264 0.00031918331 0.00041942762 -0.0010387089 -330.4555 0 36300 -330.4555 -330.4555 -1.3270378e-07 -8.122563e-07 3.2455515e-07 8.9589818e-08 -330.4555 0 36378 -330.4555 -330.4555 -1.669273e-09 -1.0798146e-08 9.3227746e-10 4.8580493e-09 -330.4555 0 Loop time of 1.08644 on 1 procs for 1219 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 = -330.446888448 -330.455503377 -330.455503377 Force two-norm initial, final = 1.20496 1.51481e-11 Force max component initial, final = 1.12922 1.33728e-11 Final line search alpha, max atom move = 1 1.33728e-11 Iterations, force evaluations = 1219 2438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90179 | 0.90179 | 0.90179 | 0.0 | 83.00 Neigh | 0.046663 | 0.046663 | 0.046663 | 0.0 | 4.29 Comm | 0.028592 | 0.028592 | 0.028592 | 0.0 | 2.63 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.02 Modify | 0.0010624 | 0.0010624 | 0.0010624 | 0.0 | 0.10 Other | | 0.1081 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 132 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36378 -330.51179 -330.51179 -224.5535 -194.34325 150.608 -629.92527 -330.51179 0 36400 -330.51615 -330.51615 89.781798 123.88948 57.167347 88.28857 -330.51615 0 36500 -330.51665 -330.51665 8.9375932 13.792656 4.324047 8.6960765 -330.51665 0 36600 -330.51667 -330.51667 -0.55322134 -1.9108643 1.1982722 -0.94707197 -330.51667 0 36700 -330.51667 -330.51667 0.20179993 0.15307247 0.17450085 0.27782646 -330.51667 0 36800 -330.51667 -330.51667 0.0014421994 -0.0023449694 0.0077585344 -0.0010869669 -330.51667 0 36900 -330.51667 -330.51667 1.5387981e-07 7.1048412e-05 -4.5589973e-05 -2.4996799e-05 -330.51667 0 37000 -330.51667 -330.51667 -5.2608798e-07 1.773942e-06 -2.1260421e-06 -1.2261639e-06 -330.51667 0 37100 -330.51667 -330.51667 -1.7328123e-08 -2.2338606e-07 2.3112236e-07 -5.9720672e-08 -330.51667 0 37200 -330.51667 -330.51667 3.596692e-08 5.5631663e-09 9.5430722e-08 6.9068724e-09 -330.51667 0 37235 -330.51667 -330.51667 -1.4960873e-08 -1.8690141e-08 -1.5103993e-08 -1.1088486e-08 -330.51667 0 Loop time of 0.827684 on 1 procs for 857 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 = -330.511789698 -330.516667317 -330.516667317 Force two-norm initial, final = 0.87157 3.31418e-11 Force max component initial, final = 0.780195 2.31449e-11 Final line search alpha, max atom move = 1 2.31449e-11 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69687 | 0.69687 | 0.69687 | 0.0 | 84.19 Neigh | 0.034122 | 0.034122 | 0.034122 | 0.0 | 4.12 Comm | 0.020904 | 0.020904 | 0.020904 | 0.0 | 2.53 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.02 Modify | 0.00080585 | 0.00080585 | 0.00080585 | 0.0 | 0.10 Other | | 0.07482 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 93 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 : 37235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37235 -330.54987 -330.54987 -97.480053 -189.9749 187.3998 -289.86506 -330.54987 0 37300 -330.55113 -330.55113 1.6587104 9.0746559 -3.8962878 -0.20223698 -330.55113 0 37400 -330.55115 -330.55115 -0.62508531 -0.84899758 -1.1171613 0.090902989 -330.55115 0 37500 -330.55115 -330.55115 -1.050313 -2.3906505 0.86167317 -1.6219617 -330.55115 0 37600 -330.55115 -330.55115 1.3835501 1.2251659 1.235675 1.6898092 -330.55115 0 37700 -330.55115 -330.55115 -0.056477918 -0.077555821 -0.039741246 -0.052136687 -330.55115 0 37800 -330.55115 -330.55115 -1.5436633e-05 7.6612045e-05 9.0284536e-05 -0.00021320648 -330.55115 0 37900 -330.55115 -330.55115 -2.7459501e-06 -1.7048391e-05 -5.4256095e-07 9.3531019e-06 -330.55115 0 38000 -330.55115 -330.55115 -6.9477256e-08 -2.4259985e-07 -6.1072933e-08 9.5241011e-08 -330.55115 0 38100 -330.55115 -330.55115 -9.6892438e-09 -1.4405981e-08 -8.509477e-09 -6.1522737e-09 -330.55115 0 38124 -330.55115 -330.55115 -1.023836e-08 -1.1555162e-08 -1.2346102e-08 -6.813814e-09 -330.55115 0 Loop time of 1.19564 on 1 procs for 889 steps with 116 atoms 55.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.549871858 -330.551153612 -330.551153612 Force two-norm initial, final = 0.501946 2.28705e-11 Force max component initial, final = 0.358939 1.52818e-11 Final line search alpha, max atom move = 1 1.52818e-11 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0377 | 1.0377 | 1.0377 | 0.0 | 86.79 Neigh | 0.028448 | 0.028448 | 0.028448 | 0.0 | 2.38 Comm | 0.036052 | 0.036052 | 0.036052 | 0.0 | 3.02 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.01 Modify | 0.00081706 | 0.00081706 | 0.00081706 | 0.0 | 0.07 Other | | 0.09244 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 38124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38124 -330.56133 -330.56133 -19.806236 -204.8478 212.19557 -66.766475 -330.56133 0 38200 -330.56149 -330.56149 -0.70726181 0.64174446 -0.83841576 -1.9251141 -330.56149 0 38300 -330.56149 -330.56149 0.0878969 0.17042568 -0.17122715 0.26449217 -330.56149 0 38400 -330.56149 -330.56149 0.16492609 -0.33316661 0.67708411 0.15086077 -330.56149 0 38500 -330.56149 -330.56149 0.059397278 0.33581494 -0.17648667 0.018863563 -330.56149 0 38600 -330.56149 -330.56149 0.025112958 0.04521761 0.0044726961 0.025648569 -330.56149 0 38700 -330.56149 -330.56149 0.0030241246 0.0044952561 0.0060107494 -0.0014336319 -330.56149 0 38800 -330.56149 -330.56149 -5.3035913e-05 0.0035981583 -0.001376773 -0.0023804931 -330.56149 0 38823 -330.56149 -330.56149 -0.00022493963 -0.00032326148 -0.0011771863 0.00082562887 -330.56149 0 Loop time of 0.790928 on 1 procs for 699 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 = -330.561331385 -330.561488545 -330.561488545 Force two-norm initial, final = 0.375758 2.0945e-06 Force max component initial, final = 0.262735 1.45708e-06 Final line search alpha, max atom move = 1 1.45708e-06 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70507 | 0.70507 | 0.70507 | 0.0 | 89.14 Neigh | 0.0046413 | 0.0046413 | 0.0046413 | 0.0 | 0.59 Comm | 0.017835 | 0.017835 | 0.017835 | 0.0 | 2.25 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00082183 | 0.00082183 | 0.00082183 | 0.0 | 0.10 Other | | 0.0624 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14809 ave 14809 max 14809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14809 Ave neighs/atom = 127.664 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 : 38823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38823 -330.55803 -330.55803 6.3363064 1.2364973 -3.9388062 21.711228 -330.55803 0 38900 -330.55804 -330.55804 -0.0089696325 0.046517923 0.098492782 -0.1719196 -330.55804 0 39000 -330.55804 -330.55804 0.046185189 0.036746617 0.070103118 0.031705834 -330.55804 0 39100 -330.55804 -330.55804 -0.00089361951 -0.00085764283 0.0014019837 -0.0032251994 -330.55804 0 39200 -330.55804 -330.55804 2.3853955e-07 -5.0123569e-05 7.0452859e-05 -1.9613671e-05 -330.55804 0 39279 -330.55804 -330.55804 -1.1941029e-07 -9.9648428e-08 -7.045321e-08 -1.8812925e-07 -330.55804 0 Loop time of 0.571772 on 1 procs for 456 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 = -330.558034791 -330.558041418 -330.558041418 Force two-norm initial, final = 0.0287811 2.7882e-10 Force max component initial, final = 0.0268818 2.32929e-10 Final line search alpha, max atom move = 1 2.32929e-10 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5173 | 0.5173 | 0.5173 | 0.0 | 90.47 Neigh | 0.0036585 | 0.0036585 | 0.0036585 | 0.0 | 0.64 Comm | 0.011528 | 0.011528 | 0.011528 | 0.0 | 2.02 Output | 8.44e-05 | 8.44e-05 | 8.44e-05 | 0.0 | 0.01 Modify | 0.00051808 | 0.00051808 | 0.00051808 | 0.0 | 0.09 Other | | 0.03868 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 39279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39279 -330.5474 -330.5474 20.106801 -228.19954 220.47993 68.040006 -330.5474 0 39300 -330.54755 -330.54755 -1.198008 -0.84340622 0.13649331 -2.887111 -330.54755 0 39400 -330.54755 -330.54755 -0.47723811 -0.43571102 -0.96550444 -0.030498863 -330.54755 0 39500 -330.54755 -330.54755 -0.17407623 -0.30158525 -0.095081619 -0.12556182 -330.54755 0 39600 -330.54755 -330.54755 -0.17226358 -0.00226189 -0.33624625 -0.1782826 -330.54755 0 39700 -330.54756 -330.54756 -0.2586345 -0.24346448 -0.12809593 -0.4043431 -330.54756 0 39800 -330.54756 -330.54756 -0.019144438 0.0096122058 -0.015148294 -0.051897225 -330.54756 0 39900 -330.54756 -330.54756 -0.00091250356 -0.00018072414 0.00064233235 -0.0031991189 -330.54756 0 40000 -330.54756 -330.54756 -0.0061326839 -0.0081406333 -0.0032780943 -0.0069793243 -330.54756 0 40100 -330.54756 -330.54756 -8.8331116e-08 3.651552e-06 2.7183753e-06 -6.6349206e-06 -330.54756 0 40200 -330.54756 -330.54756 -1.2272876e-08 -9.0540792e-09 -1.0636517e-08 -1.7128031e-08 -330.54756 0 40232 -330.54756 -330.54756 2.0142356e-09 1.3545014e-09 2.5133859e-09 2.1748194e-09 -330.54756 0 Loop time of 1.05302 on 1 procs for 953 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 = -330.547398037 -330.547555013 -330.547555013 Force two-norm initial, final = 0.402951 5.80316e-12 Force max component initial, final = 0.282547 3.11113e-12 Final line search alpha, max atom move = 1 3.11113e-12 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87774 | 0.87774 | 0.87774 | 0.0 | 83.35 Neigh | 0.0073462 | 0.0073462 | 0.0073462 | 0.0 | 0.70 Comm | 0.037294 | 0.037294 | 0.037294 | 0.0 | 3.54 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.02 Modify | 0.00096273 | 0.00096273 | 0.00096273 | 0.0 | 0.09 Other | | 0.1295 | | | 12.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 40232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40232 -330.52186 -330.52186 53.235684 -235.19519 221.17188 173.73037 -330.52186 0 40300 -330.52233 -330.52233 -4.1351167 -0.54142418 -5.0826959 -6.7812302 -330.52233 0 40400 -330.52233 -330.52233 -0.67983246 -0.044592387 -1.6801034 -0.31480156 -330.52233 0 40500 -330.52233 -330.52233 -1.2051044 -1.4902583 0.33286145 -2.4579163 -330.52233 0 40600 -330.52233 -330.52233 0.066054616 0.06813492 0.060046615 0.069982314 -330.52233 0 40700 -330.52233 -330.52233 -0.00031618072 0.00065382548 -0.00086975377 -0.00073261388 -330.52233 0 40800 -330.52233 -330.52233 -0.00025489568 -0.00090837332 0.00030483226 -0.00016114599 -330.52233 0 40900 -330.52233 -330.52233 -4.7860269e-06 -6.9080816e-07 -7.5088835e-07 -1.2916384e-05 -330.52233 0 40999 -330.52233 -330.52233 1.0302081e-07 6.2310319e-07 -2.5164002e-07 -6.2400731e-08 -330.52233 0 Loop time of 1.21707 on 1 procs for 767 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 = -330.521862923 -330.522331529 -330.522331529 Force two-norm initial, final = 0.459498 8.60778e-10 Force max component initial, final = 0.291214 7.71813e-10 Final line search alpha, max atom move = 1 7.71813e-10 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0352 | 1.0352 | 1.0352 | 0.0 | 85.06 Neigh | 0.031387 | 0.031387 | 0.031387 | 0.0 | 2.58 Comm | 0.033946 | 0.033946 | 0.033946 | 0.0 | 2.79 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.00079441 | 0.00079441 | 0.00079441 | 0.0 | 0.07 Other | | 0.1156 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 Neighbor list builds = 36 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40999 -330.48733 -330.48733 81.324806 -223.96824 213.65171 254.29095 -330.48733 0 41000 -330.48743 -330.48743 -173.30568 -238.03429 -118.13877 -163.74398 -330.48743 0 41100 -330.48814 -330.48814 1.6180085 2.7455656 0.3683319 1.740128 -330.48814 0 41200 -330.48814 -330.48814 -0.91062564 0.38864786 -1.4723622 -1.6481626 -330.48814 0 41300 -330.48814 -330.48814 -0.32294127 -0.64853447 -0.043435983 -0.27685334 -330.48814 0 41400 -330.48814 -330.48814 -0.02222374 -0.34198024 0.10476334 0.17054568 -330.48814 0 41500 -330.48814 -330.48814 4.1980996e-05 0.0025225611 -0.0002073888 -0.0021892293 -330.48814 0 41600 -330.48814 -330.48814 6.2156888e-05 5.3827274e-05 7.9326538e-05 5.3316853e-05 -330.48814 0 41700 -330.48814 -330.48814 -5.3788708e-09 4.2689721e-08 -2.091366e-07 1.5031027e-07 -330.48814 0 41797 -330.48814 -330.48814 -4.8301639e-09 1.0944444e-08 -7.8508341e-09 -1.7584101e-08 -330.48814 0 Loop time of 0.808568 on 1 procs for 798 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 = -330.487329629 -330.488142375 -330.488142375 Force two-norm initial, final = 0.506434 3.2606e-11 Force max component initial, final = 0.314873 2.17708e-11 Final line search alpha, max atom move = 1 2.17708e-11 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64336 | 0.64336 | 0.64336 | 0.0 | 79.57 Neigh | 0.04925 | 0.04925 | 0.04925 | 0.0 | 6.09 Comm | 0.01777 | 0.01777 | 0.01777 | 0.0 | 2.20 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00074244 | 0.00074244 | 0.00074244 | 0.0 | 0.09 Other | | 0.0973 | | | 12.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 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 : 41797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41797 -330.44952 -330.44952 95.337715 -193.45933 192.38501 287.08747 -330.44952 0 41800 -330.44966 -330.44966 86.350779 48.409187 45.048195 165.59495 -330.44966 0 41900 -330.45046 -330.45046 -0.55276632 -1.0363248 -0.40659995 -0.21537424 -330.45046 0 42000 -330.45046 -330.45046 -0.75271773 -1.6618767 -0.31419651 -0.28207995 -330.45046 0 42100 -330.45046 -330.45046 -0.22154124 -0.33362697 -0.20735208 -0.12364468 -330.45046 0 42200 -330.45046 -330.45046 -0.041081649 0.53543851 0.1131924 -0.77187586 -330.45046 0 42300 -330.45046 -330.45046 0.010177666 0.013944443 0.010064563 0.0065239906 -330.45046 0 42400 -330.45046 -330.45046 -0.00070859549 -0.00073133617 -0.00042066155 -0.00097378875 -330.45046 0 42500 -330.45046 -330.45046 5.9532537e-05 8.9898451e-05 4.4645066e-05 4.4054095e-05 -330.45046 0 42600 -330.45046 -330.45046 5.7824057e-09 -6.3523853e-09 3.5377412e-08 -1.167781e-08 -330.45046 0 42614 -330.45046 -330.45046 -6.2994906e-09 -5.2786952e-09 -5.8456062e-09 -7.7741705e-09 -330.45046 0 Loop time of 0.829841 on 1 procs for 817 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 = -330.449522534 -330.450461236 -330.450461236 Force two-norm initial, final = 0.503626 1.65769e-11 Force max component initial, final = 0.355506 9.6258e-12 Final line search alpha, max atom move = 1 9.6258e-12 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71869 | 0.71869 | 0.71869 | 0.0 | 86.61 Neigh | 0.020314 | 0.020314 | 0.020314 | 0.0 | 2.45 Comm | 0.018526 | 0.018526 | 0.018526 | 0.0 | 2.23 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.00073409 | 0.00073409 | 0.00073409 | 0.0 | 0.09 Other | | 0.07142 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3427 ave 3427 max 3427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14798 ave 14798 max 14798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14798 Ave neighs/atom = 127.569 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 : 42614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42614 -330.41335 -330.41335 97.406016 -137.15614 158.82866 270.54553 -330.41335 0 42700 -330.41415 -330.41415 3.6082802 2.8710312 5.3292939 2.6245154 -330.41415 0 42800 -330.41416 -330.41416 0.055587448 0.031615387 0.14901658 -0.013869628 -330.41416 0 42900 -330.41416 -330.41416 0.27648401 0.28508918 0.23905057 0.30531227 -330.41416 0 43000 -330.41416 -330.41416 0.015695446 -0.022836472 0.039888545 0.030034264 -330.41416 0 43100 -330.41416 -330.41416 0.021252083 0.024453562 -0.013550361 0.052853049 -330.41416 0 43200 -330.41416 -330.41416 7.1433035e-05 0.00019258783 5.437436e-05 -3.2663085e-05 -330.41416 0 43300 -330.41416 -330.41416 5.9502743e-06 6.4035011e-06 5.9776451e-06 5.4696767e-06 -330.41416 0 43400 -330.41416 -330.41416 -1.3633047e-08 -6.2539851e-08 -2.5076079e-08 4.6716787e-08 -330.41416 0 43410 -330.41416 -330.41416 -5.971323e-09 -1.4109981e-08 -1.0166499e-08 6.3625104e-09 -330.41416 0 Loop time of 1.13835 on 1 procs for 796 steps with 116 atoms 54.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.413352755 -330.41415844 -330.41415844 Force two-norm initial, final = 0.4377 2.60005e-11 Force max component initial, final = 0.335047 1.74786e-11 Final line search alpha, max atom move = 1 1.74786e-11 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9555 | 0.9555 | 0.9555 | 0.0 | 83.94 Neigh | 0.027595 | 0.027595 | 0.027595 | 0.0 | 2.42 Comm | 0.01927 | 0.01927 | 0.01927 | 0.0 | 1.69 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.01 Modify | 0.000772 | 0.000772 | 0.000772 | 0.0 | 0.07 Other | | 0.1351 | | | 11.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 62 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43410 -330.38293 -330.38293 93.708642 -56.669584 118.52528 219.27023 -330.38293 0 43500 -330.38346 -330.38346 -0.15811304 -0.67577925 0.040211852 0.16122827 -330.38346 0 43600 -330.38347 -330.38347 0.11030339 0.093350532 0.20542347 0.032136158 -330.38347 0 43700 -330.38347 -330.38347 0.095228174 -0.017076425 0.153793 0.14896795 -330.38347 0 43800 -330.38347 -330.38347 -0.016480451 -0.30951312 0.038300631 0.22177113 -330.38347 0 43900 -330.38347 -330.38347 0.0011920199 0.0019221549 0.0012615211 0.00039238377 -330.38347 0 43948 -330.38347 -330.38347 0.00050583431 0.00022435998 0.00074998414 0.00054315882 -330.38347 0 Loop time of 0.407291 on 1 procs for 538 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.382928262 -330.383466009 -330.383466009 Force two-norm initial, final = 0.329165 1.20884e-06 Force max component initial, final = 0.271569 9.28897e-07 Final line search alpha, max atom move = 1 9.28897e-07 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3373 | 0.3373 | 0.3373 | 0.0 | 82.82 Neigh | 0.019562 | 0.019562 | 0.019562 | 0.0 | 4.80 Comm | 0.012463 | 0.012463 | 0.012463 | 0.0 | 3.06 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.03 Modify | 0.00051713 | 0.00051713 | 0.00051713 | 0.0 | 0.13 Other | | 0.03733 | | | 9.17 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: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 43948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43948 -330.3615 -330.3615 74.333991 9.610778 72.933779 140.45742 -330.3615 0 44000 -330.36175 -330.36175 2.0284139 2.395945 0.10002652 3.5892702 -330.36175 0 44100 -330.36175 -330.36175 -0.025557368 0.046055458 0.001371734 -0.1240993 -330.36175 0 44200 -330.36175 -330.36175 -0.0088573999 0.69328384 -0.17452049 -0.54533554 -330.36175 0 44300 -330.36175 -330.36175 -0.0090174845 -0.02113475 -0.017543224 0.01162552 -330.36175 0 44400 -330.36175 -330.36175 -0.025123153 -0.028569687 -0.02662243 -0.02017734 -330.36175 0 44487 -330.36175 -330.36175 0.00033057129 0.00021869901 0.00045493039 0.00031808449 -330.36175 0 Loop time of 0.710699 on 1 procs for 539 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 = -330.361504815 -330.361752217 -330.361752217 Force two-norm initial, final = 0.205968 7.49634e-07 Force max component initial, final = 0.173972 5.63516e-07 Final line search alpha, max atom move = 1 5.63516e-07 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65012 | 0.65012 | 0.65012 | 0.0 | 91.48 Neigh | 0.011 | 0.011 | 0.011 | 0.0 | 1.55 Comm | 0.011909 | 0.011909 | 0.011909 | 0.0 | 1.68 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.01 Modify | 0.00050068 | 0.00050068 | 0.00050068 | 0.0 | 0.07 Other | | 0.03708 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 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 : 44487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44487 -330.35093 -330.35093 24.184491 15.397798 21.11213 36.043544 -330.35093 0 44500 -330.35097 -330.35097 -0.70280634 -0.11622978 -0.32407087 -1.6681184 -330.35097 0 44600 -330.35097 -330.35097 -0.40269252 -0.67506329 0.032893793 -0.56590805 -330.35097 0 44700 -330.35097 -330.35097 -0.21894251 0.014809796 0.0086349833 -0.68027232 -330.35097 0 44800 -330.35097 -330.35097 -0.10907252 -0.056957898 -0.10756192 -0.16269773 -330.35097 0 44900 -330.35097 -330.35097 -0.066482693 -0.077703821 -0.072298412 -0.049445847 -330.35097 0 44931 -330.35097 -330.35097 -0.0032822153 -0.0016884731 -0.0029270428 -0.0052311299 -330.35097 0 Loop time of 0.342335 on 1 procs for 444 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.350928039 -330.350969055 -330.350969055 Force two-norm initial, final = 0.0611049 1.20934e-05 Force max component initial, final = 0.0446468 6.47982e-06 Final line search alpha, max atom move = 1 6.47982e-06 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28943 | 0.28943 | 0.28943 | 0.0 | 84.55 Neigh | 0.0092983 | 0.0092983 | 0.0092983 | 0.0 | 2.72 Comm | 0.010252 | 0.010252 | 0.010252 | 0.0 | 2.99 Output | 8.9645e-05 | 8.9645e-05 | 8.9645e-05 | 0.0 | 0.03 Modify | 0.0003953 | 0.0003953 | 0.0003953 | 0.0 | 0.12 Other | | 0.03287 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 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 : 44931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44931 -330.35168 -330.35168 -45.321917 -22.201163 -33.620702 -80.143885 -330.35168 0 45000 -330.35173 -330.35173 0.9948741 1.401181 0.18243288 1.4010084 -330.35173 0 45100 -330.35173 -330.35173 -0.17867919 -0.098903257 -0.31213455 -0.12499975 -330.35173 0 45200 -330.35173 -330.35173 0.12397182 0.10394528 0.1495628 0.11840737 -330.35173 0 45300 -330.35173 -330.35173 -0.007493651 -0.0086926139 -0.018256399 0.0044680601 -330.35173 0 45400 -330.35173 -330.35173 0.011000391 0.015385354 0.006501499 0.011114322 -330.35173 0 45431 -330.35173 -330.35173 0.0001192068 0.00017175958 6.4233724e-05 0.0001216271 -330.35173 0 Loop time of 0.363862 on 1 procs for 500 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.351679538 -330.35172669 -330.35172669 Force two-norm initial, final = 0.113329 4.75288e-07 Force max component initial, final = 0.0992756 2.12754e-07 Final line search alpha, max atom move = 1 2.12754e-07 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31045 | 0.31045 | 0.31045 | 0.0 | 85.32 Neigh | 0.0084069 | 0.0084069 | 0.0084069 | 0.0 | 2.31 Comm | 0.010949 | 0.010949 | 0.010949 | 0.0 | 3.01 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.02 Modify | 0.00043702 | 0.00043702 | 0.00043702 | 0.0 | 0.12 Other | | 0.03353 | | | 9.22 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: 14762 ave 14762 max 14762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14762 Ave neighs/atom = 127.259 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45431 -330.36354 -330.36354 -102.54303 -35.762831 -84.888066 -186.97819 -330.36354 0 45500 -330.36382 -330.36382 5.3506958 5.9355655 2.6750894 7.4414326 -330.36382 0 45600 -330.36382 -330.36382 0.061450692 -0.021480111 -0.089487467 0.29531965 -330.36382 0 45700 -330.36382 -330.36382 0.050459845 0.06057056 0.035865042 0.054943932 -330.36382 0 45800 -330.36382 -330.36382 -3.5657511e-06 -9.4611273e-06 -4.1522514e-05 4.0286388e-05 -330.36382 0 45825 -330.36382 -330.36382 2.7978613e-07 -1.897205e-06 -1.1016463e-06 3.8382097e-06 -330.36382 0 Loop time of 0.48674 on 1 procs for 394 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 = -330.363541546 -330.363823902 -330.363823902 Force two-norm initial, final = 0.264614 3.13654e-08 Force max component initial, final = 0.231603 6.21747e-09 Final line search alpha, max atom move = 1 6.21747e-09 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40409 | 0.40409 | 0.40409 | 0.0 | 83.02 Neigh | 0.016794 | 0.016794 | 0.016794 | 0.0 | 3.45 Comm | 0.0095491 | 0.0095491 | 0.0095491 | 0.0 | 1.96 Output | 8.44e-05 | 8.44e-05 | 8.44e-05 | 0.0 | 0.02 Modify | 0.00037336 | 0.00037336 | 0.00037336 | 0.0 | 0.08 Other | | 0.05584 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 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 : 45825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45825 -330.38532 -330.38532 -130.28678 11.011189 -129.30162 -272.56991 -330.38532 0 45900 -330.38594 -330.38594 -12.348501 -15.891516 -21.492666 0.33867752 -330.38594 0 46000 -330.38596 -330.38596 0.80913929 1.1871614 -0.098082008 1.3383385 -330.38596 0 46100 -330.38596 -330.38596 -0.22893134 0.022925275 -0.29756933 -0.41214998 -330.38596 0 46200 -330.38596 -330.38596 0.012082237 0.022770118 0.01536084 -0.0018842459 -330.38596 0 46300 -330.38596 -330.38596 -0.0066154014 0.0030359833 -0.0049629118 -0.017919276 -330.38596 0 46400 -330.38596 -330.38596 -1.0915216e-05 5.6077168e-05 -0.00022814325 0.00013932043 -330.38596 0 46500 -330.38596 -330.38596 6.5545153e-07 5.7293171e-07 7.0938463e-07 6.8403825e-07 -330.38596 0 46577 -330.38596 -330.38596 -7.3814921e-09 2.9987568e-09 -1.6746385e-08 -8.3968486e-09 -330.38596 0 Loop time of 1.00527 on 1 procs for 752 steps with 116 atoms 56.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.385324837 -330.385959616 -330.385959616 Force two-norm initial, final = 0.38385 3.99658e-11 Force max component initial, final = 0.337591 2.07391e-11 Final line search alpha, max atom move = 1 2.07391e-11 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8617 | 0.8617 | 0.8617 | 0.0 | 85.72 Neigh | 0.045256 | 0.045256 | 0.045256 | 0.0 | 4.50 Comm | 0.017639 | 0.017639 | 0.017639 | 0.0 | 1.75 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.01 Modify | 0.00070834 | 0.00070834 | 0.00070834 | 0.0 | 0.07 Other | | 0.07983 | | | 7.94 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: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 46577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46577 -330.4145 -330.4145 -140.24073 85.222506 -168.27878 -337.66591 -330.4145 0 46600 -330.41539 -330.41539 -1.7758519 25.46748 -2.0633731 -28.731662 -330.41539 0 46700 -330.41551 -330.41551 -0.29673995 0.045554986 -0.39178041 -0.54399443 -330.41551 0 46800 -330.41551 -330.41551 -0.52130248 -0.78456181 -0.33582721 -0.44351843 -330.41551 0 46900 -330.41551 -330.41551 0.027690141 -0.028259747 0.20504624 -0.09371607 -330.41551 0 47000 -330.41551 -330.41551 -0.0083209877 -0.050243858 0.020815192 0.0044657022 -330.41551 0 47100 -330.41551 -330.41551 0.00023965029 0.000238416 7.259767e-05 0.00040793719 -330.41551 0 47200 -330.41551 -330.41551 1.2880762e-05 1.3205692e-05 1.2431671e-05 1.3004924e-05 -330.41551 0 47300 -330.41551 -330.41551 -1.006475e-09 1.8399533e-09 1.0232193e-09 -5.8825974e-09 -330.41551 0 47314 -330.41551 -330.41551 -2.7290032e-09 -6.7861016e-10 -6.9493307e-09 -5.590687e-10 -330.41551 0 Loop time of 1.13157 on 1 procs for 737 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 = -330.414502019 -330.415513457 -330.415513457 Force two-norm initial, final = 0.490763 3.72713e-11 Force max component initial, final = 0.418165 8.60547e-12 Final line search alpha, max atom move = 1 8.60547e-12 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99905 | 0.99905 | 0.99905 | 0.0 | 88.29 Neigh | 0.038083 | 0.038083 | 0.038083 | 0.0 | 3.37 Comm | 0.029573 | 0.029573 | 0.029573 | 0.0 | 2.61 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.01 Modify | 0.00068688 | 0.00068688 | 0.00068688 | 0.0 | 0.06 Other | | 0.064 | | | 5.66 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: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 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 : 47314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47314 -330.44771 -330.44771 -147.15836 142.24548 -203.39715 -380.32342 -330.44771 0 47400 -330.44901 -330.44901 -8.3862963 -3.9955217 -14.656615 -6.506752 -330.44901 0 47500 -330.44904 -330.44904 1.7064715 0.85860105 0.73400098 3.5268125 -330.44904 0 47600 -330.44904 -330.44904 0.49102027 0.61213579 1.020934 -0.16000896 -330.44904 0 47700 -330.44904 -330.44904 0.077632308 0.22841746 -0.58723747 0.59171693 -330.44904 0 47800 -330.44904 -330.44904 0.064620261 0.18394375 0.0026327543 0.0072842743 -330.44904 0 47900 -330.44904 -330.44904 -0.01809188 -0.0034808085 -0.010049042 -0.04074579 -330.44904 0 48000 -330.44904 -330.44904 -0.0035550958 -0.0098233141 -0.033365017 0.032523044 -330.44904 0 48100 -330.44904 -330.44904 8.7540387e-05 -0.00038300599 0.0025544241 -0.001908797 -330.44904 0 48200 -330.44904 -330.44904 5.713523e-07 3.9762423e-07 1.5068622e-07 1.1657464e-06 -330.44904 0 48292 -330.44904 -330.44904 1.0913872e-09 -1.1370095e-08 -4.8636829e-09 1.9507939e-08 -330.44904 0 Loop time of 0.882417 on 1 procs for 978 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 = -330.447714418 -330.449038111 -330.449038111 Force two-norm initial, final = 0.574556 3.27492e-11 Force max component initial, final = 0.47093 2.41588e-11 Final line search alpha, max atom move = 1 2.41588e-11 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69677 | 0.69677 | 0.69677 | 0.0 | 78.96 Neigh | 0.071964 | 0.071964 | 0.071964 | 0.0 | 8.16 Comm | 0.023912 | 0.023912 | 0.023912 | 0.0 | 2.71 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.02 Modify | 0.00093412 | 0.00093412 | 0.00093412 | 0.0 | 0.11 Other | | 0.08865 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14793 ave 14793 max 14793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14793 Ave neighs/atom = 127.526 Neighbor list builds = 102 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48292 -330.48094 -330.48094 -144.61832 178.32314 -231.71155 -380.46655 -330.48094 0 48300 -330.48187 -330.48187 -120.51422 -140.53435 -80.660125 -140.3482 -330.48187 0 48400 -330.48231 -330.48231 -3.8248031 -7.2943842 3.4654951 -7.6455201 -330.48231 0 48500 -330.48232 -330.48232 -0.94210294 -1.8109398 0.57362451 -1.5889936 -330.48232 0 48600 -330.48232 -330.48232 -0.6110522 -1.6814642 0.33705435 -0.48874674 -330.48232 0 48700 -330.48232 -330.48232 -0.011530851 0.021758261 -0.01389377 -0.042457043 -330.48232 0 48800 -330.48232 -330.48232 -0.0066301603 -0.0071821498 -0.020048054 0.0073397227 -330.48232 0 48900 -330.48232 -330.48232 -0.034453103 0.020762399 -0.045428865 -0.078692841 -330.48232 0 49000 -330.48232 -330.48232 -0.002327295 -0.0022578189 -0.0026413235 -0.0020827427 -330.48232 0 49100 -330.48232 -330.48232 -8.4495498e-05 -9.0395465e-05 -7.890216e-05 -8.4188868e-05 -330.48232 0 49146 -330.48232 -330.48232 -1.7012505e-07 -2.2402968e-07 -8.8115865e-08 -1.982296e-07 -330.48232 0 Loop time of 0.826581 on 1 procs for 854 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 = -330.480942447 -330.482316274 -330.482316274 Force two-norm initial, final = 0.605159 9.15725e-10 Force max component initial, final = 0.47104 2.77234e-10 Final line search alpha, max atom move = 1 2.77234e-10 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68421 | 0.68421 | 0.68421 | 0.0 | 82.78 Neigh | 0.025987 | 0.025987 | 0.025987 | 0.0 | 3.14 Comm | 0.018791 | 0.018791 | 0.018791 | 0.0 | 2.27 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.00072074 | 0.00072074 | 0.00072074 | 0.0 | 0.09 Other | | 0.0967 | | | 11.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 72 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49146 -330.50884 -330.50884 -116.82351 206.81488 -247.75817 -309.52723 -330.50884 0 49200 -330.50977 -330.50977 1.4047195 0.86931596 9.3330325 -5.98819 -330.50977 0 49300 -330.50982 -330.50982 -0.11665529 -0.16371941 -0.099649481 -0.086596982 -330.50982 0 49400 -330.50982 -330.50982 0.070327207 0.069998635 0.14014084 0.00084215117 -330.50982 0 49500 -330.50982 -330.50982 2.6376751e-06 0.00032218398 -0.00016817366 -0.0001460973 -330.50982 0 49600 -330.50982 -330.50982 -3.9922842e-07 -4.3348962e-07 -3.8873681e-07 -3.7545884e-07 -330.50982 0 49700 -330.50982 -330.50982 5.1871046e-09 -5.7739425e-09 1.2553715e-08 8.781541e-09 -330.50982 0 49715 -330.50982 -330.50982 -3.82329e-10 -2.8877197e-11 -1.4397449e-09 3.2163513e-10 -330.50982 0 Loop time of 0.820121 on 1 procs for 569 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 = -330.508840707 -330.509822995 -330.509822995 Force two-norm initial, final = 0.561306 3.89923e-12 Force max component initial, final = 0.383158 1.78242e-12 Final line search alpha, max atom move = 1 1.78242e-12 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65288 | 0.65288 | 0.65288 | 0.0 | 79.61 Neigh | 0.053377 | 0.053377 | 0.053377 | 0.0 | 6.51 Comm | 0.025665 | 0.025665 | 0.025665 | 0.0 | 3.13 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.00053406 | 0.00053406 | 0.00053406 | 0.0 | 0.07 Other | | 0.08753 | | | 10.67 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: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 49715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49715 -330.52449 -330.52449 -58.738182 231.55081 -248.95588 -158.80948 -330.52449 0 49800 -330.52484 -330.52484 0.53665877 -0.81834662 1.4396694 0.98865354 -330.52484 0 49900 -330.52485 -330.52485 -0.58581832 -0.91631779 -0.62928698 -0.21185019 -330.52485 0 50000 -330.52485 -330.52485 -0.63072497 -0.62059593 -0.69556485 -0.57601413 -330.52485 0 50100 -330.52485 -330.52485 0.02220377 0.069157753 -0.21423004 0.2116836 -330.52485 0 50200 -330.52485 -330.52485 0.082652006 0.050629023 0.10376032 0.093566676 -330.52485 0 50300 -330.52485 -330.52485 0.028764026 0.071852723 -0.050105422 0.064544778 -330.52485 0 50370 -330.52485 -330.52485 0.076019441 0.079831984 0.042132442 0.1060939 -330.52485 0 Loop time of 0.495205 on 1 procs for 655 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.524491102 -330.524850727 -330.524850727 Force two-norm initial, final = 0.467139 0.000189466 Force max component initial, final = 0.308141 0.000131326 Final line search alpha, max atom move = 1 0.000131326 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41801 | 0.41801 | 0.41801 | 0.0 | 84.41 Neigh | 0.015742 | 0.015742 | 0.015742 | 0.0 | 3.18 Comm | 0.01487 | 0.01487 | 0.01487 | 0.0 | 3.00 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00058341 | 0.00058341 | 0.00058341 | 0.0 | 0.12 Other | | 0.04588 | | | 9.27 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: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 50370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50370 -330.52072 -330.52072 16.871496 244.75226 -239.35937 45.221603 -330.52072 0 50400 -330.52087 -330.52087 -2.354205 -2.2553133 -4.1446436 -0.66265807 -330.52087 0 50500 -330.52088 -330.52088 0.28800445 0.25870226 0.32932897 0.27598211 -330.52088 0 50600 -330.52088 -330.52088 -0.034192035 -0.080886785 0.20486363 -0.22655295 -330.52088 0 50700 -330.52088 -330.52088 -0.007129878 -0.0091283199 -0.0071725137 -0.0050888005 -330.52088 0 50800 -330.52088 -330.52088 2.2955227e-08 -5.3080769e-08 1.0029496e-07 2.1651492e-08 -330.52088 0 50883 -330.52088 -330.52088 4.3813346e-09 3.6951978e-09 6.0560755e-09 3.3927304e-09 -330.52088 0 Loop time of 0.549927 on 1 procs for 513 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 = -330.520715774 -330.520884022 -330.520884022 Force two-norm initial, final = 0.428143 1.41343e-11 Force max component initial, final = 0.302919 7.49803e-12 Final line search alpha, max atom move = 1 7.49803e-12 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47011 | 0.47011 | 0.47011 | 0.0 | 85.49 Neigh | 0.007199 | 0.007199 | 0.007199 | 0.0 | 1.31 Comm | 0.011328 | 0.011328 | 0.011328 | 0.0 | 2.06 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.01 Modify | 0.00045443 | 0.00045443 | 0.00045443 | 0.0 | 0.08 Other | | 0.06075 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 50883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50883 -330.49113 -330.49113 170.604 296.30531 -215.37989 430.88659 -330.49113 0 50900 -330.49268 -330.49268 -27.930799 -31.647075 -24.014788 -28.130534 -330.49268 0 51000 -330.4929 -330.4929 -1.790103 -3.6499859 -5.4773191 3.7569959 -330.4929 0 51100 -330.49291 -330.49291 0.81507075 0.44061389 -0.52348352 2.5280819 -330.49291 0 51200 -330.49291 -330.49291 1.1785078 1.1467742 0.86030793 1.5284412 -330.49291 0 51300 -330.49291 -330.49291 0.11638079 0.098942415 0.10316806 0.1470319 -330.49291 0 51394 -330.49291 -330.49291 0.055387014 -0.0048476899 0.077922554 0.093086177 -330.49291 0 Loop time of 0.408451 on 1 procs for 511 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.491127851 -330.492909802 -330.492909802 Force two-norm initial, final = 0.716508 0.000166578 Force max component initial, final = 0.533298 0.000115193 Final line search alpha, max atom move = 1 0.000115193 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33265 | 0.33265 | 0.33265 | 0.0 | 81.44 Neigh | 0.025807 | 0.025807 | 0.025807 | 0.0 | 6.32 Comm | 0.012707 | 0.012707 | 0.012707 | 0.0 | 3.11 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00046158 | 0.00046158 | 0.00046158 | 0.0 | 0.11 Other | | 0.03673 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 Neighbor list builds = 69 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 : 51394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51394 -330.43115 -330.43115 387.88818 361.99674 -176.75661 978.42441 -330.43115 0 51400 -330.43605 -330.43605 226.8612 67.695849 229.9203 382.96746 -330.43605 0 51500 -330.43822 -330.43822 39.71468 26.968506 56.20935 35.966184 -330.43822 0 51600 -330.43827 -330.43827 0.35390028 0.40013024 0.3046782 0.3568924 -330.43827 0 51700 -330.43827 -330.43827 -0.27925329 -0.1545356 -0.51532103 -0.16790325 -330.43827 0 51800 -330.43827 -330.43827 0.24194766 0.12976379 0.30959873 0.28648046 -330.43827 0 51900 -330.43827 -330.43827 0.0063681842 0.0052497551 0.0049271871 0.0089276105 -330.43827 0 52000 -330.43827 -330.43827 1.2700581e-05 1.1602189e-05 1.1266116e-05 1.5233438e-05 -330.43827 0 52100 -330.43827 -330.43827 2.5685814e-09 -2.4255728e-09 4.325461e-09 5.805856e-09 -330.43827 0 52152 -330.43827 -330.43827 -8.4779129e-09 -2.9459953e-09 -1.4067261e-08 -8.4204823e-09 -330.43827 0 Loop time of 0.625676 on 1 procs for 758 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 = -330.431152779 -330.438273263 -330.438273263 Force two-norm initial, final = 1.35267 2.23397e-11 Force max component initial, final = 1.21114 1.74242e-11 Final line search alpha, max atom move = 1 1.74242e-11 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51394 | 0.51394 | 0.51394 | 0.0 | 82.14 Neigh | 0.035334 | 0.035334 | 0.035334 | 0.0 | 5.65 Comm | 0.019148 | 0.019148 | 0.019148 | 0.0 | 3.06 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.02 Modify | 0.00068426 | 0.00068426 | 0.00068426 | 0.0 | 0.11 Other | | 0.05642 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 Neighbor list builds = 88 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52152 -330.34917 -330.34917 497.11217 316.56237 -130.2029 1304.9771 -330.34917 0 52200 -330.36055 -330.36055 94.471354 43.360043 140.10714 99.946882 -330.36055 0 52300 -330.3609 -330.3609 -3.1692818 -8.9548917 2.0513811 -2.6043347 -330.3609 0 52400 -330.3609 -330.3609 0.260324 0.25143507 0.19913613 0.3304008 -330.3609 0 52500 -330.3609 -330.3609 -0.021950601 -0.14163597 -0.16363079 0.23941496 -330.3609 0 52600 -330.3609 -330.3609 -0.012891883 -0.016956777 -0.010615599 -0.011103274 -330.3609 0 52700 -330.3609 -330.3609 -7.7658962e-05 -9.2450758e-05 -8.9119381e-05 -5.1406748e-05 -330.3609 0 52788 -330.3609 -330.3609 -1.6193382e-07 -2.9347633e-06 1.0663236e-06 1.3826383e-06 -330.3609 0 Loop time of 0.879082 on 1 procs for 636 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 = -330.349169235 -330.360900294 -330.360900294 Force two-norm initial, final = 1.7305 5.91574e-09 Force max component initial, final = 1.61581 3.63535e-09 Final line search alpha, max atom move = 1 3.63535e-09 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70464 | 0.70464 | 0.70464 | 0.0 | 80.16 Neigh | 0.038103 | 0.038103 | 0.038103 | 0.0 | 4.33 Comm | 0.047974 | 0.047974 | 0.047974 | 0.0 | 5.46 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.01 Modify | 0.00062537 | 0.00062537 | 0.00062537 | 0.0 | 0.07 Other | | 0.08763 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14788 ave 14788 max 14788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14788 Ave neighs/atom = 127.483 Neighbor list builds = 106 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52788 -330.25435 -330.25435 532.96503 227.93896 -84.779625 1455.7357 -330.25435 0 52800 -330.26661 -330.26661 6.9956974 35.709323 6.8970789 -21.61931 -330.26661 0 52900 -330.26838 -330.26838 3.6162529 5.0001422 3.6233805 2.2252358 -330.26838 0 53000 -330.2684 -330.2684 1.7167799 1.5898749 0.51367013 3.0467945 -330.2684 0 53100 -330.2684 -330.2684 0.8734411 1.4522825 1.4160459 -0.24800513 -330.2684 0 53200 -330.26841 -330.26841 1.2839373 0.42854353 1.6042696 1.8189989 -330.26841 0 53300 -330.26841 -330.26841 -0.13718131 0.24487002 -0.73259516 0.076181196 -330.26841 0 53400 -330.26841 -330.26841 0.14776391 0.12527616 0.25420572 0.063809836 -330.26841 0 53500 -330.26841 -330.26841 0.0053022341 -0.55513039 0.34287234 0.22816475 -330.26841 0 53579 -330.26841 -330.26841 -0.013264465 -0.021382215 -0.016651647 -0.0017595326 -330.26841 0 Loop time of 1.25834 on 1 procs for 791 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 = -330.254353208 -330.268405386 -330.268405386 Force two-norm initial, final = 1.89676 4.06133e-05 Force max component initial, final = 1.80309 2.64992e-05 Final line search alpha, max atom move = 1 2.64992e-05 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.027 | 1.027 | 1.027 | 0.0 | 81.62 Neigh | 0.070477 | 0.070477 | 0.070477 | 0.0 | 5.60 Comm | 0.045279 | 0.045279 | 0.045279 | 0.0 | 3.60 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.01 Modify | 0.00077796 | 0.00077796 | 0.00077796 | 0.0 | 0.06 Other | | 0.1146 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3426 ave 3426 max 3426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 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 : 53579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53579 -330.15393 -330.15393 540.84925 151.1634 -41.3223 1512.7066 -330.15393 0 53600 -330.16762 -330.16762 -43.139454 -57.949259 15.288193 -86.757298 -330.16762 0 53700 -330.1686 -330.1686 -1.066512 -0.63872011 -0.23768316 -2.3231328 -330.1686 0 53800 -330.16861 -330.16861 0.38144634 -0.13536925 1.1581115 0.12159681 -330.16861 0 53900 -330.16862 -330.16862 -0.14472843 -0.76223328 -0.015664851 0.34371285 -330.16862 0 54000 -330.16862 -330.16862 -0.0030323586 -0.0095585972 0.034840034 -0.034378512 -330.16862 0 54100 -330.16862 -330.16862 -2.5425034e-05 -3.6369463e-06 -7.7680713e-05 5.0425579e-06 -330.16862 0 54200 -330.16862 -330.16862 -1.3923192e-06 1.4557579e-05 -2.5219132e-06 -1.6212624e-05 -330.16862 0 54236 -330.16862 -330.16862 -8.9905276e-07 -2.3450729e-07 6.9649438e-06 -9.4275948e-06 -330.16862 0 Loop time of 0.779469 on 1 procs for 657 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 = -330.153928142 -330.168615916 -330.168615916 Force two-norm initial, final = 1.95573 1.45762e-08 Force max component initial, final = 1.87435 1.16778e-08 Final line search alpha, max atom move = 1 1.16778e-08 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61035 | 0.61035 | 0.61035 | 0.0 | 78.30 Neigh | 0.065618 | 0.065618 | 0.065618 | 0.0 | 8.42 Comm | 0.017229 | 0.017229 | 0.017229 | 0.0 | 2.21 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.00062776 | 0.00062776 | 0.00062776 | 0.0 | 0.08 Other | | 0.08549 | | | 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: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 54236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54236 -330.05457 -330.05457 538.1377 104.76904 -1.325229 1510.9693 -330.05457 0 54300 -330.06847 -330.06847 37.69853 49.807108 -20.399771 83.688252 -330.06847 0 54400 -330.06872 -330.06872 -1.1908738 -1.3152842 -5.6127118 3.3553747 -330.06872 0 54500 -330.06873 -330.06873 -0.095126162 -0.56835714 1.2041216 -0.92114293 -330.06873 0 54600 -330.06873 -330.06873 -0.17642316 -0.1962997 0.64907808 -0.98204786 -330.06873 0 54700 -330.06873 -330.06873 0.23515597 0.22048779 0.17125652 0.31372361 -330.06873 0 54800 -330.06873 -330.06873 -0.0003945905 0.00018860241 -3.2782717e-05 -0.0013395912 -330.06873 0 54900 -330.06873 -330.06873 -0.00015528542 -0.00033731007 -1.6594187e-05 -0.00011195201 -330.06873 0 54965 -330.06873 -330.06873 2.5498053e-08 -8.0680087e-05 7.7314135e-05 3.4424456e-06 -330.06873 0 Loop time of 0.909673 on 1 procs for 729 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 = -330.054574263 -330.068727627 -330.068727627 Force two-norm initial, final = 1.94723 1.43386e-07 Force max component initial, final = 1.87292 1.0007e-07 Final line search alpha, max atom move = 1 1.0007e-07 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77664 | 0.77664 | 0.77664 | 0.0 | 85.38 Neigh | 0.047065 | 0.047065 | 0.047065 | 0.0 | 5.17 Comm | 0.019915 | 0.019915 | 0.019915 | 0.0 | 2.19 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.01 Modify | 0.00072885 | 0.00072885 | 0.00072885 | 0.0 | 0.08 Other | | 0.06519 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 132 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 : 54965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54965 -329.96169 -329.96169 517.58958 72.581972 25.91701 1454.2698 -329.96169 0 55000 -329.97379 -329.97379 14.035953 15.363465 12.674411 14.069983 -329.97379 0 55100 -329.97436 -329.97436 3.0735628 2.6539695 3.3666021 3.2001168 -329.97436 0 55200 -329.97437 -329.97437 -0.22071919 0.18659384 -1.2073839 0.35863246 -329.97437 0 55300 -329.97437 -329.97437 0.013438204 0.67840053 -1.1257813 0.48769536 -329.97437 0 55400 -329.97437 -329.97437 -0.02363881 0.21151931 -0.15124643 -0.13118931 -329.97437 0 55500 -329.97437 -329.97437 -5.9630416e-05 -6.8456236e-05 0.00010898437 -0.00021941938 -329.97437 0 55600 -329.97437 -329.97437 -3.2320565e-05 -3.5350977e-05 -3.9876829e-05 -2.1733887e-05 -329.97437 0 55700 -329.97437 -329.97437 -1.08878e-06 -1.0250386e-07 -7.7743201e-07 -2.3864042e-06 -329.97437 0 55746 -329.97437 -329.97437 8.1558707e-09 7.2361936e-08 3.1597162e-08 -7.9491486e-08 -329.97437 0 Loop time of 1.39889 on 1 procs for 781 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 = -329.961694263 -329.974367653 -329.974367653 Force two-norm initial, final = 1.87122 1.42455e-10 Force max component initial, final = 1.80337 9.85551e-11 Final line search alpha, max atom move = 1 9.85551e-11 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1653 | 1.1653 | 1.1653 | 0.0 | 83.30 Neigh | 0.093015 | 0.093015 | 0.093015 | 0.0 | 6.65 Comm | 0.022229 | 0.022229 | 0.022229 | 0.0 | 1.59 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.01 Modify | 0.0008862 | 0.0008862 | 0.0008862 | 0.0 | 0.06 Other | | 0.1173 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 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 : 55746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55746 -329.87808 -329.87808 469.79424 31.123482 33.835759 1344.4235 -329.87808 0 55800 -329.88847 -329.88847 20.231113 -1.997705 33.190606 29.500439 -329.88847 0 55900 -329.88861 -329.88861 1.5835886 1.370709 2.1696466 1.2104104 -329.88861 0 56000 -329.88861 -329.88861 -1.067763 -0.69163172 -1.4763365 -1.0353208 -329.88861 0 56100 -329.88861 -329.88861 -0.20470229 0.069270871 -0.74283181 0.05945407 -329.88861 0 56200 -329.88861 -329.88861 0.080159907 0.052252328 0.069499264 0.11872813 -329.88861 0 56300 -329.88861 -329.88861 -0.0055840045 -0.0094503951 -0.027147548 0.01984593 -329.88861 0 56400 -329.88861 -329.88861 -0.011819237 -0.00053584025 -0.0017873282 -0.033134544 -329.88861 0 56427 -329.88861 -329.88861 0.00048298027 0.0012330989 0.001378412 -0.00116257 -329.88861 0 Loop time of 0.825735 on 1 procs for 681 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 = -329.878084047 -329.888612254 -329.888612254 Force two-norm initial, final = 1.72765 4.88306e-06 Force max component initial, final = 1.66783 1.71059e-06 Final line search alpha, max atom move = 1 1.71059e-06 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63778 | 0.63778 | 0.63778 | 0.0 | 77.24 Neigh | 0.068082 | 0.068082 | 0.068082 | 0.0 | 8.25 Comm | 0.031261 | 0.031261 | 0.031261 | 0.0 | 3.79 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.02 Modify | 0.00073409 | 0.00073409 | 0.00073409 | 0.0 | 0.09 Other | | 0.08772 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 98 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56427 -329.80413 -329.80413 405.12254 -14.838324 30.835682 1199.3703 -329.80413 0 56500 -329.81228 -329.81228 -1.2983388 4.3114524 5.2307403 -13.437209 -329.81228 0 56600 -329.81234 -329.81234 -5.6330727 -6.0100081 -2.3937279 -8.4954822 -329.81234 0 56700 -329.81234 -329.81234 -0.10203331 -0.1916735 0.022954566 -0.13738098 -329.81234 0 56800 -329.81234 -329.81234 0.013277676 -0.0045972021 -0.024034075 0.068464305 -329.81234 0 56900 -329.81234 -329.81234 0.029658536 0.13323971 -0.051690934 0.0074268347 -329.81234 0 57000 -329.81234 -329.81234 0.010622367 0.010159925 -0.0035776806 0.025284855 -329.81234 0 57100 -329.81234 -329.81234 0.020153973 0.0086255501 0.018236852 0.033599518 -329.81234 0 57112 -329.81234 -329.81234 0.0057674081 -0.009249288 -0.0021742605 0.028725773 -329.81234 0 Loop time of 0.998968 on 1 procs for 685 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 = -329.804134078 -329.812341258 -329.812341258 Force two-norm initial, final = 1.54043 4.24668e-05 Force max component initial, final = 1.48844 3.56443e-05 Final line search alpha, max atom move = 1 3.56443e-05 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84117 | 0.84117 | 0.84117 | 0.0 | 84.20 Neigh | 0.054911 | 0.054911 | 0.054911 | 0.0 | 5.50 Comm | 0.018214 | 0.018214 | 0.018214 | 0.0 | 1.82 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.02 Modify | 0.00070071 | 0.00070071 | 0.00070071 | 0.0 | 0.07 Other | | 0.08381 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 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 : 57112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57112 -329.73951 -329.73951 340.23354 -47.034369 28.79514 1038.9399 -329.73951 0 57200 -329.74553 -329.74553 -5.2386896 -10.325364 0.29691023 -5.6876152 -329.74553 0 57300 -329.74558 -329.74558 -1.9171497 -2.9096032 -4.3637398 1.521894 -329.74558 0 57400 -329.74558 -329.74558 -0.84588629 -0.56053809 0.18027882 -2.1573996 -329.74558 0 57500 -329.74559 -329.74559 -0.42983882 -0.36257774 0.12784493 -1.0547836 -329.74559 0 57600 -329.74559 -329.74559 -0.13924422 -0.10858454 -0.069963897 -0.23918422 -329.74559 0 57700 -329.74559 -329.74559 -0.014691987 -0.015494168 -0.020284419 -0.0082973735 -329.74559 0 57800 -329.74559 -329.74559 -0.0023501608 -0.0020417578 -0.0021770377 -0.002831687 -329.74559 0 57900 -329.74559 -329.74559 4.4166996e-07 -1.1619176e-05 -9.8256102e-06 2.2769796e-05 -329.74559 0 58000 -329.74559 -329.74559 -1.5442351e-08 -8.6667271e-09 -2.0741888e-08 -1.6918439e-08 -329.74559 0 58036 -329.74559 -329.74559 -2.3011245e-09 1.9805843e-09 -8.4308049e-09 -4.5315282e-10 -329.74559 0 Loop time of 1.40699 on 1 procs for 924 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 = -329.739505059 -329.745585081 -329.745585081 Force two-norm initial, final = 1.33529 1.10224e-11 Force max component initial, final = 1.28976 1.04687e-11 Final line search alpha, max atom move = 1 1.04687e-11 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1061 | 1.1061 | 1.1061 | 0.0 | 78.62 Neigh | 0.032296 | 0.032296 | 0.032296 | 0.0 | 2.30 Comm | 0.05285 | 0.05285 | 0.05285 | 0.0 | 3.76 Output | 0.00021458 | 0.00021458 | 0.00021458 | 0.0 | 0.02 Modify | 0.00098729 | 0.00098729 | 0.00098729 | 0.0 | 0.07 Other | | 0.2145 | | | 15.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 Neighbor list builds = 73 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58036 -329.68413 -329.68413 281.62108 -59.004822 30.958387 872.90967 -329.68413 0 58100 -329.68834 -329.68834 -5.0021709 -3.8321619 -5.004798 -6.1695529 -329.68834 0 58200 -329.6884 -329.6884 0.50390994 -0.11232169 0.49574809 1.1283034 -329.6884 0 58300 -329.6884 -329.6884 0.60140925 -0.33453545 1.7945217 0.34424153 -329.6884 0 58400 -329.6884 -329.6884 -0.10622447 -0.42837572 -0.2406268 0.35032911 -329.6884 0 58500 -329.6884 -329.6884 0.0044592125 0.001258754 0.0077051954 0.004413688 -329.6884 0 58537 -329.6884 -329.6884 -7.6289994e-06 -0.00013535189 0.00010564352 6.8213776e-06 -329.6884 0 Loop time of 0.845984 on 1 procs for 501 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 = -329.684127055 -329.688398783 -329.688398783 Force two-norm initial, final = 1.12333 5.14583e-07 Force max component initial, final = 1.08395 1.68137e-07 Final line search alpha, max atom move = 1 1.68137e-07 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6987 | 0.6987 | 0.6987 | 0.0 | 82.59 Neigh | 0.042085 | 0.042085 | 0.042085 | 0.0 | 4.97 Comm | 0.028911 | 0.028911 | 0.028911 | 0.0 | 3.42 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00048852 | 0.00048852 | 0.00048852 | 0.0 | 0.06 Other | | 0.07569 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 73 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58537 -329.63826 -329.63826 228.53136 -53.295275 33.989265 704.90009 -329.63826 0 58600 -329.64098 -329.64098 6.740499 11.712947 -0.39698283 8.9055325 -329.64098 0 58700 -329.64105 -329.64105 6.5974318 11.456049 4.4185407 3.9177059 -329.64105 0 58800 -329.64105 -329.64105 0.21205311 -0.23005722 0.40961291 0.45660364 -329.64105 0 58900 -329.64105 -329.64105 0.0052051542 0.015065327 0.035869086 -0.03531895 -329.64105 0 59000 -329.64105 -329.64105 1.657801e-05 -7.6057523e-05 -2.6785332e-05 0.00015257689 -329.64105 0 59100 -329.64105 -329.64105 3.6250585e-06 -8.8443755e-06 3.8722023e-07 1.9332331e-05 -329.64105 0 59200 -329.64105 -329.64105 1.1791581e-07 -5.4166769e-08 3.2491726e-07 8.2996957e-08 -329.64105 0 59252 -329.64105 -329.64105 8.1592134e-10 3.8022169e-10 -1.7919287e-09 3.859471e-09 -329.64105 0 Loop time of 0.772901 on 1 procs for 715 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 = -329.638256922 -329.641050451 -329.641050451 Force two-norm initial, final = 0.908024 9.41398e-12 Force max component initial, final = 0.875528 4.79341e-12 Final line search alpha, max atom move = 1 4.79341e-12 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63026 | 0.63026 | 0.63026 | 0.0 | 81.54 Neigh | 0.054922 | 0.054922 | 0.054922 | 0.0 | 7.11 Comm | 0.017765 | 0.017765 | 0.017765 | 0.0 | 2.30 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.02 Modify | 0.00065351 | 0.00065351 | 0.00065351 | 0.0 | 0.08 Other | | 0.06917 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 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 : 59252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59252 -329.60238 -329.60238 179.86338 -31.457279 33.682331 537.36508 -329.60238 0 59300 -329.60397 -329.60397 32.2762 51.296963 13.154308 32.37733 -329.60397 0 59400 -329.60402 -329.60402 0.29820761 -1.3729255 2.9617307 -0.69418239 -329.60402 0 59500 -329.60402 -329.60402 0.049893967 -0.37027039 -0.66944035 1.1893926 -329.60402 0 59600 -329.60402 -329.60402 0.12900254 0.66566913 -0.27737901 -0.0012825131 -329.60402 0 59700 -329.60402 -329.60402 -0.1182609 -0.13563102 -0.097825143 -0.12132654 -329.60402 0 59800 -329.60402 -329.60402 -0.00074842864 0.0010790808 -0.0043914249 0.0010670582 -329.60402 0 59900 -329.60402 -329.60402 -0.001312656 -0.0022102851 5.1943134e-05 -0.0017796259 -329.60402 0 60000 -329.60402 -329.60402 -2.1772402e-06 -8.504666e-07 -2.8117156e-06 -2.8695385e-06 -329.60402 0 60037 -329.60402 -329.60402 -1.771533e-06 -1.7968795e-06 -1.7306403e-06 -1.7870793e-06 -329.60402 0 Loop time of 0.773469 on 1 procs for 785 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 = -329.60237795 -329.604018811 -329.604018811 Force two-norm initial, final = 0.692053 4.59099e-09 Force max component initial, final = 0.667571 2.23278e-09 Final line search alpha, max atom move = 1 2.23278e-09 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6168 | 0.6168 | 0.6168 | 0.0 | 79.74 Neigh | 0.064132 | 0.064132 | 0.064132 | 0.0 | 8.29 Comm | 0.038556 | 0.038556 | 0.038556 | 0.0 | 4.98 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.02 Modify | 0.00069046 | 0.00069046 | 0.00069046 | 0.0 | 0.09 Other | | 0.05313 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14665 ave 14665 max 14665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14665 Ave neighs/atom = 126.422 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 : 60037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60037 -329.57726 -329.57726 132.85526 0.047667112 27.922913 370.59519 -329.57726 0 60100 -329.57804 -329.57804 2.0602781 2.105042 1.9786509 2.0971412 -329.57804 0 60200 -329.57805 -329.57805 0.7011352 0.48124462 0.88039183 0.74176916 -329.57805 0 60300 -329.57805 -329.57805 0.07059983 0.062469494 0.092079426 0.057250569 -329.57805 0 60400 -329.57805 -329.57805 0.040642635 0.12996486 0.13796013 -0.14599708 -329.57805 0 60500 -329.57805 -329.57805 7.3997682e-06 3.7469179e-05 -1.2205501e-05 -3.0643729e-06 -329.57805 0 60600 -329.57805 -329.57805 4.3981912e-08 -1.2706614e-07 -3.3779282e-07 5.968047e-07 -329.57805 0 60700 -329.57805 -329.57805 2.4194658e-08 2.4300694e-08 3.8662148e-08 9.6211308e-09 -329.57805 0 60744 -329.57805 -329.57805 5.315433e-09 -1.8694882e-09 5.3343783e-09 1.2481409e-08 -329.57805 0 Loop time of 0.818432 on 1 procs for 707 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 = -329.577257537 -329.578054956 -329.578054956 Force two-norm initial, final = 0.477056 1.81936e-11 Force max component initial, final = 0.460466 1.55082e-11 Final line search alpha, max atom move = 1 1.55082e-11 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72941 | 0.72941 | 0.72941 | 0.0 | 89.12 Neigh | 0.022686 | 0.022686 | 0.022686 | 0.0 | 2.77 Comm | 0.016439 | 0.016439 | 0.016439 | 0.0 | 2.01 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00066614 | 0.00066614 | 0.00066614 | 0.0 | 0.08 Other | | 0.0491 | | | 6.00 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: 14661 ave 14661 max 14661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14661 Ave neighs/atom = 126.388 Neighbor list builds = 59 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 : 60744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60744 -329.56379 -329.56379 77.796032 17.525237 16.442334 199.42052 -329.56379 0 60800 -329.56403 -329.56403 1.1509572 -3.8094715 2.2198324 5.0425107 -329.56403 0 60900 -329.56404 -329.56404 -1.3259006 -2.1217562 -1.3389702 -0.51697547 -329.56404 0 61000 -329.56404 -329.56404 -0.046386601 -0.021185 0.010021161 -0.12799597 -329.56404 0 61100 -329.56404 -329.56404 -0.0049612435 -0.10431866 -0.11049975 0.19993468 -329.56404 0 61200 -329.56404 -329.56404 -0.00026368508 0.00040989457 2.4537079e-05 -0.0012254869 -329.56404 0 61300 -329.56404 -329.56404 -0.00019495164 -0.00025504011 -0.00013303803 -0.00019677677 -329.56404 0 61400 -329.56404 -329.56404 -9.2245577e-08 1.6984166e-08 -3.6778305e-07 7.4062157e-08 -329.56404 0 61469 -329.56404 -329.56404 -5.7309089e-09 7.2816947e-07 -8.5844198e-07 1.1307978e-07 -329.56404 0 Loop time of 0.681544 on 1 procs for 725 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 = -329.563792686 -329.564037782 -329.564037782 Force two-norm initial, final = 0.258139 1.55439e-09 Force max component initial, final = 0.247812 1.06682e-09 Final line search alpha, max atom move = 1 1.06682e-09 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53904 | 0.53904 | 0.53904 | 0.0 | 79.09 Neigh | 0.030686 | 0.030686 | 0.030686 | 0.0 | 4.50 Comm | 0.030729 | 0.030729 | 0.030729 | 0.0 | 4.51 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00063324 | 0.00063324 | 0.00063324 | 0.0 | 0.09 Other | | 0.08033 | | | 11.79 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: 14657 ave 14657 max 14657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14657 Ave neighs/atom = 126.353 Neighbor list builds = 50 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61469 -329.56252 -329.56252 8.7368861 3.8659963 0.92115074 21.423511 -329.56252 0 61500 -329.56254 -329.56254 -0.074852482 1.8464936 0.15504848 -2.2260995 -329.56254 0 61600 -329.56254 -329.56254 0.25676088 0.14695023 0.39596316 0.22736925 -329.56254 0 61700 -329.56254 -329.56254 0.2946293 0.063450844 0.20166514 0.61877193 -329.56254 0 61800 -329.56254 -329.56254 0.12462438 0.035130773 -0.019074263 0.35781663 -329.56254 0 61900 -329.56254 -329.56254 -0.063825945 -0.071221951 -0.053588057 -0.066667826 -329.56254 0 62000 -329.56254 -329.56254 -3.8159631e-07 -1.899222e-06 3.4762234e-06 -2.7217904e-06 -329.56254 0 62100 -329.56254 -329.56254 -3.5069245e-07 3.1670449e-06 6.7154304e-07 -4.8906653e-06 -329.56254 0 62200 -329.56254 -329.56254 5.0012812e-08 4.7591447e-08 8.8938049e-08 1.3508939e-08 -329.56254 0 62227 -329.56254 -329.56254 -3.4907567e-08 -3.3767585e-08 -5.9690687e-08 -1.1264428e-08 -329.56254 0 Loop time of 1.05825 on 1 procs for 758 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 = -329.562519891 -329.562537237 -329.562537237 Force two-norm initial, final = 0.0322158 9.23454e-11 Force max component initial, final = 0.0266241 7.41813e-11 Final line search alpha, max atom move = 1 7.41813e-11 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89638 | 0.89638 | 0.89638 | 0.0 | 84.70 Neigh | 0.0047443 | 0.0047443 | 0.0047443 | 0.0 | 0.45 Comm | 0.044071 | 0.044071 | 0.044071 | 0.0 | 4.16 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.00070572 | 0.00070572 | 0.00070572 | 0.0 | 0.07 Other | | 0.1122 | | | 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: 14657 ave 14657 max 14657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14657 Ave neighs/atom = 126.353 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 : 62227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62227 -329.57347 -329.57347 -61.314933 -15.710688 -15.260659 -152.97345 -329.57347 0 62300 -329.57362 -329.57362 -1.6506695 -1.5228343 -1.0334732 -2.3957011 -329.57362 0 62400 -329.57362 -329.57362 -0.035907253 0.17713463 -0.12490016 -0.15995623 -329.57362 0 62500 -329.57362 -329.57362 -0.01276867 0.0084613441 -0.090760594 0.043993239 -329.57362 0 62600 -329.57362 -329.57362 0.28774458 -0.098800574 0.5501937 0.41184062 -329.57362 0 62700 -329.57362 -329.57362 0.0215978 0.033589222 -0.0039717167 0.035175894 -329.57362 0 62800 -329.57362 -329.57362 0.00072981378 0.0030099351 -0.00064591551 -0.00017457824 -329.57362 0 62900 -329.57362 -329.57362 0.0012321752 0.0018825193 0.001005374 0.00080863245 -329.57362 0 63000 -329.57362 -329.57362 7.0038449e-07 -1.1514756e-06 -1.4994347e-06 4.7520638e-06 -329.57362 0 63071 -329.57362 -329.57362 -3.7570106e-08 -3.8935073e-08 -4.0066118e-08 -3.3709126e-08 -329.57362 0 Loop time of 1.24149 on 1 procs for 844 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 = -329.573468704 -329.573624346 -329.573624346 Force two-norm initial, final = 0.198829 9.81074e-11 Force max component initial, final = 0.190109 4.97899e-11 Final line search alpha, max atom move = 1 4.97899e-11 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0528 | 1.0528 | 1.0528 | 0.0 | 84.80 Neigh | 0.0080528 | 0.0080528 | 0.0080528 | 0.0 | 0.65 Comm | 0.050714 | 0.050714 | 0.050714 | 0.0 | 4.08 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.0008142 | 0.0008142 | 0.0008142 | 0.0 | 0.07 Other | | 0.129 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14661 ave 14661 max 14661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14661 Ave neighs/atom = 126.388 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 : 63071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63071 -329.59626 -329.59626 -116.06756 -7.5816076 -28.40172 -312.21935 -329.59626 0 63100 -329.59685 -329.59685 5.4063302 5.9350208 4.5815462 5.7024235 -329.59685 0 63200 -329.59687 -329.59687 -1.8445375 -0.94039265 -0.70934373 -3.883876 -329.59687 0 63300 -329.59687 -329.59687 -0.954096 -0.49172344 -2.4363622 0.06579762 -329.59687 0 63400 -329.59687 -329.59687 -0.13255964 -0.27436501 -0.20499478 0.081680877 -329.59687 0 63500 -329.59687 -329.59687 0.011223989 0.012096152 0.0091273638 0.012448452 -329.59687 0 63524 -329.59687 -329.59687 0.00070354558 0.00084791613 0.00072147391 0.00054124669 -329.59687 0 Loop time of 0.604749 on 1 procs for 453 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 = -329.596257087 -329.596871574 -329.596871574 Force two-norm initial, final = 0.402732 2.54397e-06 Force max component initial, final = 0.387991 1.05356e-06 Final line search alpha, max atom move = 1 1.05356e-06 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48797 | 0.48797 | 0.48797 | 0.0 | 80.69 Neigh | 0.062236 | 0.062236 | 0.062236 | 0.0 | 10.29 Comm | 0.022765 | 0.022765 | 0.022765 | 0.0 | 3.76 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00039935 | 0.00039935 | 0.00039935 | 0.0 | 0.07 Other | | 0.03128 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14669 ave 14669 max 14669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14669 Ave neighs/atom = 126.457 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 : 63524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63524 -329.63015 -329.63015 -158.00174 20.919353 -36.089817 -458.83475 -329.63015 0 63600 -329.63146 -329.63146 -3.8933498 -4.2450481 -24.352887 16.917886 -329.63146 0 63700 -329.63149 -329.63149 1.1783369 1.0603915 1.0560805 1.4185388 -329.63149 0 63800 -329.63149 -329.63149 -0.35363312 -0.072697404 -0.61852932 -0.36967262 -329.63149 0 63900 -329.63149 -329.63149 -0.28248874 -0.20034123 -0.35218999 -0.29493499 -329.63149 0 64000 -329.63149 -329.63149 -0.0035529504 -0.0015956163 -0.0032745565 -0.0057886785 -329.63149 0 64100 -329.63149 -329.63149 -0.00010994729 -0.00017321614 -0.0001335757 -2.3050031e-05 -329.63149 0 64162 -329.63149 -329.63149 -2.0582993e-05 -2.1367561e-05 -7.3927601e-06 -3.2988659e-05 -329.63149 0 Loop time of 0.707414 on 1 procs for 638 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 = -329.630150217 -329.631487634 -329.631487634 Force two-norm initial, final = 0.591435 1.38896e-07 Force max component initial, final = 0.570124 4.09908e-08 Final line search alpha, max atom move = 1 4.09908e-08 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60422 | 0.60422 | 0.60422 | 0.0 | 85.41 Neigh | 0.038367 | 0.038367 | 0.038367 | 0.0 | 5.42 Comm | 0.016821 | 0.016821 | 0.016821 | 0.0 | 2.38 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.0005877 | 0.0005877 | 0.0005877 | 0.0 | 0.08 Other | | 0.04732 | | | 6.69 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: 14672 ave 14672 max 14672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14672 Ave neighs/atom = 126.483 Neighbor list builds = 106 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64162 -329.67446 -329.67446 -198.78229 43.559232 -37.779752 -602.12636 -329.67446 0 64200 -329.67673 -329.67673 14.56149 4.111067 17.135342 22.43806 -329.67673 0 64300 -329.6768 -329.6768 -0.61683807 0.59065743 -0.35669034 -2.0844813 -329.6768 0 64400 -329.6768 -329.6768 -0.07196695 0.07994679 -0.13286608 -0.16298157 -329.6768 0 64500 -329.6768 -329.6768 -0.021786277 -0.05564606 -0.023577229 0.013864458 -329.6768 0 64600 -329.6768 -329.6768 -6.2579731e-07 -2.1307561e-05 1.9594874e-05 -1.6470477e-07 -329.6768 0 64700 -329.6768 -329.6768 -1.53715e-07 -1.368625e-07 -1.0343261e-07 -2.2084989e-07 -329.6768 0 64791 -329.6768 -329.6768 5.5805195e-09 -7.6489925e-09 1.068168e-08 1.3708871e-08 -329.6768 0 Loop time of 0.820497 on 1 procs for 629 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 = -329.674462251 -329.676799393 -329.676799393 Force two-norm initial, final = 0.776147 2.97453e-11 Force max component initial, final = 0.748057 1.70322e-11 Final line search alpha, max atom move = 1 1.70322e-11 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71218 | 0.71218 | 0.71218 | 0.0 | 86.80 Neigh | 0.032148 | 0.032148 | 0.032148 | 0.0 | 3.92 Comm | 0.015032 | 0.015032 | 0.015032 | 0.0 | 1.83 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.01 Modify | 0.00057983 | 0.00057983 | 0.00057983 | 0.0 | 0.07 Other | | 0.06045 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14660 ave 14660 max 14660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14660 Ave neighs/atom = 126.379 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 : 64791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64791 -329.72892 -329.72892 -243.65632 49.824867 -34.631531 -746.16229 -329.72892 0 64800 -329.7318 -329.7318 -46.532294 -64.57783 -93.3629 18.343849 -329.7318 0 64900 -329.73255 -329.73255 -3.4009216 -13.250973 18.483113 -15.434904 -329.73255 0 65000 -329.73256 -329.73256 0.14113029 1.1694439 -0.31899707 -0.42705597 -329.73256 0 65100 -329.73256 -329.73256 -0.11590874 0.22402229 0.22048718 -0.7922357 -329.73256 0 65200 -329.73256 -329.73256 -0.09484199 -0.32032271 0.53409997 -0.49830323 -329.73256 0 65300 -329.73256 -329.73256 -0.068680981 -0.083600613 -0.078184789 -0.044257541 -329.73256 0 65400 -329.73256 -329.73256 -0.039920178 0.020265465 -0.10361564 -0.036410357 -329.73256 0 65500 -329.73256 -329.73256 -0.0041109578 -0.015538016 0.0070284745 -0.0038233321 -329.73256 0 65600 -329.73256 -329.73256 -0.00042065541 0.001363809 -0.0034648226 0.00083904735 -329.73256 0 65700 -329.73256 -329.73256 -0.00050735052 -0.0005850143 -0.00034863268 -0.00058840458 -329.73256 0 65800 -329.73256 -329.73256 -5.6228278e-08 8.7022032e-08 -3.1954313e-07 6.3836262e-08 -329.73256 0 65900 -329.73256 -329.73256 1.5081137e-08 2.0050843e-09 3.481624e-08 8.4220882e-09 -329.73256 0 65982 -329.73256 -329.73256 -4.6105639e-10 4.8468222e-09 -5.1794039e-10 -5.712051e-09 -329.73256 0 Loop time of 1.19682 on 1 procs for 1191 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 = -329.728916384 -329.732564859 -329.732564859 Force two-norm initial, final = 0.960182 1.56514e-11 Force max component initial, final = 0.926824 7.09566e-12 Final line search alpha, max atom move = 1 7.09566e-12 Iterations, force evaluations = 1191 2382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0194 | 1.0194 | 1.0194 | 0.0 | 85.18 Neigh | 0.037313 | 0.037313 | 0.037313 | 0.0 | 3.12 Comm | 0.027301 | 0.027301 | 0.027301 | 0.0 | 2.28 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.02 Modify | 0.0011342 | 0.0011342 | 0.0011342 | 0.0 | 0.09 Other | | 0.1114 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14666 ave 14666 max 14666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14666 Ave neighs/atom = 126.431 Neighbor list builds = 94 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65982 -329.79366 -329.79366 -292.7676 40.402661 -29.973306 -888.73216 -329.79366 0 66000 -329.79841 -329.79841 175.80892 198.86417 239.13499 89.427616 -329.79841 0 66100 -329.79891 -329.79891 -2.3646599 -23.616029 12.917606 3.6044441 -329.79891 0 66200 -329.79894 -329.79894 -0.42382177 0.10042748 -1.1183577 -0.25353508 -329.79894 0 66300 -329.79894 -329.79894 -0.36945453 -0.24784143 -0.61068089 -0.24984127 -329.79894 0 66400 -329.79894 -329.79894 -0.25885696 -0.28131738 -0.17881232 -0.31644118 -329.79894 0 66500 -329.79894 -329.79894 -0.08834274 -0.23223485 -0.057495578 0.024702205 -329.79894 0 66600 -329.79894 -329.79894 -0.31971411 -0.24045888 -0.51980353 -0.19887993 -329.79894 0 66700 -329.79894 -329.79894 -0.19032204 -0.19046978 -0.1488963 -0.23160004 -329.79894 0 66800 -329.79894 -329.79894 -1.3369453e-05 -4.4931303e-05 0.00015159338 -0.00014677043 -329.79894 0 66900 -329.79894 -329.79894 4.3784278e-06 2.5130196e-06 4.9536984e-06 5.6685653e-06 -329.79894 0 67000 -329.79894 -329.79894 2.5397209e-09 -1.9145712e-08 -1.0677313e-08 3.7442188e-08 -329.79894 0 67063 -329.79894 -329.79894 6.8723214e-09 4.3397855e-09 -5.7959047e-10 1.6856769e-08 -329.79894 0 Loop time of 1.58792 on 1 procs for 1081 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 = -329.793664695 -329.798944187 -329.798944187 Force two-norm initial, final = 1.14132 2.24426e-11 Force max component initial, final = 1.10365 2.09357e-11 Final line search alpha, max atom move = 1 2.09357e-11 Iterations, force evaluations = 1081 2162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2823 | 1.2823 | 1.2823 | 0.0 | 80.75 Neigh | 0.071501 | 0.071501 | 0.071501 | 0.0 | 4.50 Comm | 0.065103 | 0.065103 | 0.065103 | 0.0 | 4.10 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.01 Modify | 0.0010312 | 0.0010312 | 0.0010312 | 0.0 | 0.06 Other | | 0.1678 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 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 : 67063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67063 -329.86917 -329.86917 -344.67102 15.297278 -28.026624 -1021.2837 -329.86917 0 67100 -329.87601 -329.87601 -5.1501093 22.672312 -25.798131 -12.324509 -329.87601 0 67200 -329.87632 -329.87632 8.3892327 11.42036 5.437045 8.3102927 -329.87632 0 67300 -329.87633 -329.87633 -0.31164176 0.44279801 -0.83558908 -0.54213421 -329.87633 0 67400 -329.87633 -329.87633 0.028274654 0.41659697 -0.76536425 0.43359124 -329.87633 0 67500 -329.87633 -329.87633 0.022364471 0.037942015 -0.015259057 0.044410455 -329.87633 0 67600 -329.87633 -329.87633 -0.00099742066 0.0011387362 -0.0010030376 -0.0031279606 -329.87633 0 67700 -329.87633 -329.87633 1.9780308e-05 0.00016355424 -3.4646884e-05 -6.9566432e-05 -329.87633 0 67800 -329.87633 -329.87633 -9.7536168e-07 1.4500468e-05 -7.5245617e-07 -1.6674097e-05 -329.87633 0 67900 -329.87633 -329.87633 -8.3612933e-08 -1.8520601e-07 5.4652597e-08 -1.2028539e-07 -329.87633 0 67903 -329.87633 -329.87633 -7.9831805e-09 -1.2876389e-09 -3.1254049e-09 -1.9536498e-08 -329.87633 0 Loop time of 1.32179 on 1 procs for 840 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 = -329.869169575 -329.876333326 -329.876333326 Force two-norm initial, final = 1.31016 3.09813e-11 Force max component initial, final = 1.2679 2.42576e-11 Final line search alpha, max atom move = 1 2.42576e-11 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0669 | 1.0669 | 1.0669 | 0.0 | 80.71 Neigh | 0.075512 | 0.075512 | 0.075512 | 0.0 | 5.71 Comm | 0.045911 | 0.045911 | 0.045911 | 0.0 | 3.47 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.01 Modify | 0.00079846 | 0.00079846 | 0.00079846 | 0.0 | 0.06 Other | | 0.1325 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 67903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67903 -329.95579 -329.95579 -392.87941 -21.212525 -29.038844 -1128.3869 -329.95579 0 68000 -329.96483 -329.96483 3.289703 17.477009 -17.419978 9.8120776 -329.96483 0 68100 -329.96487 -329.96487 -2.840362 -2.0700673 -2.7073612 -3.7436574 -329.96487 0 68200 -329.96487 -329.96487 -0.52416775 -0.19233806 -0.28501336 -1.0951518 -329.96487 0 68300 -329.96488 -329.96488 0.55527847 0.93843821 -0.86231429 1.5897115 -329.96488 0 68400 -329.96488 -329.96488 0.064409025 0.076305419 0.026946631 0.089975025 -329.96488 0 68500 -329.96488 -329.96488 0.13615224 -0.090301576 0.42502582 0.073732464 -329.96488 0 68600 -329.96488 -329.96488 0.013173861 0.020348461 0.0042264581 0.014946665 -329.96488 0 68700 -329.96488 -329.96488 0.0008308924 0.0011140054 -0.00067979355 0.0020584653 -329.96488 0 68800 -329.96488 -329.96488 -1.1722634e-05 -1.2285368e-05 -1.9229043e-05 -3.6534909e-06 -329.96488 0 68900 -329.96488 -329.96488 7.8382623e-08 8.9467002e-08 6.9721612e-08 7.5959254e-08 -329.96488 0 69000 -329.96488 -329.96488 -1.1378308e-09 -3.4347798e-09 4.7180059e-09 -4.6967184e-09 -329.96488 0 69008 -329.96488 -329.96488 3.3891313e-08 4.8884889e-08 7.5906371e-09 4.5198413e-08 -329.96488 0 Loop time of 1.2491 on 1 procs for 1105 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 = -329.955787524 -329.964875663 -329.964875663 Force two-norm initial, final = 1.44863 8.39874e-11 Force max component initial, final = 1.40041 6.06371e-11 Final line search alpha, max atom move = 1 6.06371e-11 Iterations, force evaluations = 1105 2210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0438 | 1.0438 | 1.0438 | 0.0 | 83.56 Neigh | 0.060963 | 0.060963 | 0.060963 | 0.0 | 4.88 Comm | 0.045336 | 0.045336 | 0.045336 | 0.0 | 3.63 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.02 Modify | 0.0010235 | 0.0010235 | 0.0010235 | 0.0 | 0.08 Other | | 0.09777 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 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 : 69008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69008 -330.05278 -330.05278 -424.97774 -55.369337 -25.108947 -1194.4549 -330.05278 0 69100 -330.06342 -330.06342 2.8949551 0.83894033 1.6717835 6.1741415 -330.06342 0 69200 -330.06348 -330.06348 -1.7012326 -2.3037348 -1.1069946 -1.6929685 -330.06348 0 69300 -330.06349 -330.06349 1.0424802 1.7321702 0.41262274 0.98264779 -330.06349 0 69400 -330.06349 -330.06349 -0.030317168 0.017647243 0.54007241 -0.64867116 -330.06349 0 69500 -330.06349 -330.06349 0.016738669 0.012268946 0.0045784386 0.033368622 -330.06349 0 69589 -330.06349 -330.06349 0.025159378 0.023249502 0.014597863 0.037630769 -330.06349 0 Loop time of 0.557376 on 1 procs for 581 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 = -330.052778527 -330.063486034 -330.063486034 Force two-norm initial, final = 1.53675 6.11569e-05 Force max component initial, final = 1.48185 4.66937e-05 Final line search alpha, max atom move = 1 4.66937e-05 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44765 | 0.44765 | 0.44765 | 0.0 | 80.31 Neigh | 0.039289 | 0.039289 | 0.039289 | 0.0 | 7.05 Comm | 0.014671 | 0.014671 | 0.014671 | 0.0 | 2.63 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00050497 | 0.00050497 | 0.00050497 | 0.0 | 0.09 Other | | 0.05518 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 Neighbor list builds = 112 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69589 -330.15706 -330.15706 -430.62513 -75.673687 -5.3151686 -1210.8865 -330.15706 0 69600 -330.16744 -330.16744 114.2533 283.18546 109.29288 -49.718434 -330.16744 0 69700 -330.16873 -330.16873 -5.7050447 -5.8014029 -6.5390988 -4.7746325 -330.16873 0 69800 -330.16874 -330.16874 2.3158831 2.4366136 0.74948702 3.7615486 -330.16874 0 69900 -330.16874 -330.16874 0.018972818 0.019724266 0.0053289128 0.031865274 -330.16874 0 69939 -330.16874 -330.16874 -0.0019097087 -0.0072217638 -0.002723117 0.0042157548 -330.16874 0 Loop time of 0.602145 on 1 procs for 350 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 = -330.157064617 -330.168742187 -330.168742187 Force two-norm initial, final = 1.56148 1.31489e-05 Force max component initial, final = 1.50166 8.95078e-06 Final line search alpha, max atom move = 1 8.95078e-06 Iterations, force evaluations = 350 700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40841 | 0.40841 | 0.40841 | 0.0 | 67.83 Neigh | 0.046645 | 0.046645 | 0.046645 | 0.0 | 7.75 Comm | 0.038907 | 0.038907 | 0.038907 | 0.0 | 6.46 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.01 Modify | 0.00035381 | 0.00035381 | 0.00035381 | 0.0 | 0.06 Other | | 0.1078 | | | 17.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 Neighbor list builds = 88 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69939 -330.26286 -330.26286 -413.0582 -93.661031 29.467112 -1174.9807 -330.26286 0 70000 -330.27443 -330.27443 20.835983 11.550963 51.47091 -0.51392265 -330.27443 0 70100 -330.27463 -330.27463 2.1972718 4.7897576 0.19447536 1.6075823 -330.27463 0 70200 -330.27463 -330.27463 -0.1682732 -1.1524824 -0.34253365 0.99019642 -330.27463 0 70300 -330.27463 -330.27463 0.16424241 0.33481175 0.058920605 0.098994869 -330.27463 0 70400 -330.27463 -330.27463 0.23263701 0.10768463 0.12838782 0.4618386 -330.27463 0 70500 -330.27463 -330.27463 0.02999008 0.073061144 0.11437686 -0.097467759 -330.27463 0 70600 -330.27463 -330.27463 0.0067407164 0.0017358054 0.022992136 -0.0045057922 -330.27463 0 70700 -330.27463 -330.27463 -0.0066000522 0.009096505 -0.0058006631 -0.023095999 -330.27463 0 70701 -330.27463 -330.27463 0.01369869 0.021617068 0.014531108 0.0049478934 -330.27463 0 Loop time of 0.740453 on 1 procs for 762 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 = -330.262859753 -330.274634659 -330.274634659 Force two-norm initial, final = 1.51973 3.29376e-05 Force max component initial, final = 1.45659 2.67832e-05 Final line search alpha, max atom move = 1 2.67832e-05 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61341 | 0.61341 | 0.61341 | 0.0 | 82.84 Neigh | 0.045157 | 0.045157 | 0.045157 | 0.0 | 6.10 Comm | 0.020813 | 0.020813 | 0.020813 | 0.0 | 2.81 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00081086 | 0.00081086 | 0.00081086 | 0.0 | 0.11 Other | | 0.06012 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14788 ave 14788 max 14788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14788 Ave neighs/atom = 127.483 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 : 70701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70701 -330.3626 -330.3626 -378.41688 -126.70824 69.606754 -1078.1491 -330.3626 0 70800 -330.37334 -330.37334 -12.850007 -23.533128 22.284819 -37.301711 -330.37334 0 70900 -330.37338 -330.37338 0.016410983 -0.43034258 0.31620325 0.16337227 -330.37338 0 71000 -330.37338 -330.37338 -0.036029693 -0.11877023 -0.15065311 0.16133426 -330.37338 0 71100 -330.37338 -330.37338 0.052938164 0.052457794 0.055767939 0.050588759 -330.37338 0 71200 -330.37338 -330.37338 -5.9292594e-06 -7.9477204e-05 0.00043674225 -0.00037505282 -330.37338 0 71300 -330.37338 -330.37338 -3.4288203e-07 3.680857e-07 1.6346384e-08 -1.4130782e-06 -330.37338 0 71400 -330.37338 -330.37338 -9.7841387e-08 2.8608544e-08 -2.396278e-07 -8.250491e-08 -330.37338 0 71468 -330.37338 -330.37338 1.5079787e-08 1.2816775e-08 1.4359223e-08 1.8063362e-08 -330.37338 0 Loop time of 1.15593 on 1 procs for 767 steps with 116 atoms 55.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.362595647 -330.373380639 -330.373380639 Force two-norm initial, final = 1.40358 3.91661e-11 Force max component initial, final = 1.3361 2.2392e-11 Final line search alpha, max atom move = 1 2.2392e-11 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98095 | 0.98095 | 0.98095 | 0.0 | 84.86 Neigh | 0.040351 | 0.040351 | 0.040351 | 0.0 | 3.49 Comm | 0.036882 | 0.036882 | 0.036882 | 0.0 | 3.19 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.00079298 | 0.00079298 | 0.00079298 | 0.0 | 0.07 Other | | 0.09682 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 Neighbor list builds = 103 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71468 -330.44803 -330.44803 -319.07829 -168.95961 110.13386 -898.40911 -330.44803 0 71500 -330.4561 -330.4561 4.3896149 -0.18360282 -3.0097446 16.362192 -330.4561 0 71600 -330.45644 -330.45644 9.4274487 -4.1641873 3.8458888 28.600645 -330.45644 0 71700 -330.45644 -330.45644 -1.1820357 -2.0325532 -0.038266858 -1.4752871 -330.45644 0 71800 -330.45644 -330.45644 -0.14170565 -0.16058692 -0.090476267 -0.17405377 -330.45644 0 71900 -330.45644 -330.45644 -0.013963754 0.0015137689 0.14269093 -0.18609596 -330.45644 0 72000 -330.45644 -330.45644 -0.089956887 -0.12299523 -0.13711551 -0.0097599231 -330.45644 0 72100 -330.45644 -330.45644 0.0013683064 -0.0035668242 -0.0018613153 0.0095330586 -330.45644 0 72200 -330.45644 -330.45644 0.0011452014 0.0010113775 0.0012212126 0.001203014 -330.45644 0 72300 -330.45644 -330.45644 0.00061060561 0.00043853915 0.00079246761 0.00060081007 -330.45644 0 72400 -330.45644 -330.45644 7.9525891e-08 1.5648747e-07 2.3165812e-07 -1.4956791e-07 -330.45644 0 72458 -330.45644 -330.45644 3.3769808e-10 -8.6411958e-09 2.813873e-08 -1.848444e-08 -330.45644 0 Loop time of 1.47074 on 1 procs for 990 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 = -330.448025647 -330.456442987 -330.456442987 Force two-norm initial, final = 1.18849 6.12164e-11 Force max component initial, final = 1.11301 3.48434e-11 Final line search alpha, max atom move = 1 3.48434e-11 Iterations, force evaluations = 990 1980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.132 | 1.132 | 1.132 | 0.0 | 76.97 Neigh | 0.042355 | 0.042355 | 0.042355 | 0.0 | 2.88 Comm | 0.12656 | 0.12656 | 0.12656 | 0.0 | 8.61 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.01 Modify | 0.0009284 | 0.0009284 | 0.0009284 | 0.0 | 0.06 Other | | 0.1687 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 72458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72458 -330.51142 -330.51142 -218.13184 -192.71184 150.38485 -612.06852 -330.51142 0 72500 -330.51588 -330.51588 -2.8989522 5.1345086 -1.7466866 -12.084679 -330.51588 0 72600 -330.51606 -330.51606 3.5684826 2.1602409 4.2943386 4.2508683 -330.51606 0 72700 -330.51606 -330.51606 0.46318673 0.022634854 0.55313356 0.81379177 -330.51606 0 72800 -330.51606 -330.51606 0.79977405 0.69806359 0.29768938 1.4035692 -330.51606 0 72900 -330.51606 -330.51606 0.39970096 0.2513928 0.5275349 0.42017517 -330.51606 0 73000 -330.51606 -330.51606 0.023240436 0.057926887 0.0071169352 0.0046774866 -330.51606 0 73100 -330.51606 -330.51606 0.0091637195 -0.014620416 0.040064446 0.002047128 -330.51606 0 73200 -330.51606 -330.51606 0.00024682218 -0.00055240744 0.0010375151 0.0002553589 -330.51606 0 73300 -330.51606 -330.51606 6.9895234e-07 2.2728321e-05 4.2040064e-06 -2.483547e-05 -330.51606 0 73400 -330.51606 -330.51606 -1.8886554e-09 -9.6241287e-09 -1.3098866e-09 5.268049e-09 -330.51606 0 73404 -330.51606 -330.51606 1.1492052e-08 1.0773136e-08 6.0558116e-09 1.7647208e-08 -330.51606 0 Loop time of 0.893882 on 1 procs for 946 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 = -330.511420021 -330.516058637 -330.516058637 Force two-norm initial, final = 0.849379 3.23949e-11 Force max component initial, final = 0.758073 2.18622e-11 Final line search alpha, max atom move = 1 2.18622e-11 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68849 | 0.68849 | 0.68849 | 0.0 | 77.02 Neigh | 0.10459 | 0.10459 | 0.10459 | 0.0 | 11.70 Comm | 0.033996 | 0.033996 | 0.033996 | 0.0 | 3.80 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.02 Modify | 0.00087023 | 0.00087023 | 0.00087023 | 0.0 | 0.10 Other | | 0.06573 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 100 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73404 -330.54787 -330.54787 -91.991443 -188.44467 186.96141 -274.49108 -330.54787 0 73500 -330.54901 -330.54901 -22.970433 -41.480165 -24.997785 -2.4333495 -330.54901 0 73600 -330.54902 -330.54902 0.92293208 3.6976208 2.528051 -3.4568755 -330.54902 0 73700 -330.54902 -330.54902 -0.88056635 -1.4695517 -1.0860352 -0.086112212 -330.54902 0 73800 -330.54902 -330.54902 0.11986872 0.12177536 0.1054203 0.13241049 -330.54902 0 73900 -330.54902 -330.54902 -0.0088392318 -0.011739292 -0.0075762955 -0.0072021078 -330.54902 0 74000 -330.54902 -330.54902 -6.7679922e-05 -0.00017741594 0.00014218249 -0.00016780632 -330.54902 0 74100 -330.54902 -330.54902 -2.6749073e-07 -4.8113357e-06 3.3756534e-06 6.3321016e-07 -330.54902 0 74200 -330.54902 -330.54902 -5.6882622e-08 -1.017557e-07 -9.7656128e-08 2.8763966e-08 -330.54902 0 74252 -330.54902 -330.54902 2.2929952e-09 -4.3201591e-10 1.9610347e-08 -1.2299345e-08 -330.54902 0 Loop time of 1.21194 on 1 procs for 848 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 = -330.547867001 -330.549015943 -330.549015943 Force two-norm initial, final = 0.48599 2.89103e-11 Force max component initial, final = 0.3399 2.42735e-11 Final line search alpha, max atom move = 1 2.42735e-11 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0225 | 1.0225 | 1.0225 | 0.0 | 84.37 Neigh | 0.066508 | 0.066508 | 0.066508 | 0.0 | 5.49 Comm | 0.031503 | 0.031503 | 0.031503 | 0.0 | 2.60 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.00077844 | 0.00077844 | 0.00077844 | 0.0 | 0.06 Other | | 0.09046 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 58 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74252 -330.55787 -330.55787 -16.621534 -204.36316 211.17598 -56.677418 -330.55787 0 74300 -330.558 -330.558 -3.6847195 -3.7739249 -1.4064175 -5.8738159 -330.558 0 74400 -330.558 -330.558 -0.25972342 -0.30611871 0.67389962 -1.1469512 -330.558 0 74500 -330.558 -330.558 -0.045166156 0.40909313 -0.54683323 0.0022416285 -330.558 0 74600 -330.55801 -330.55801 0.39090483 0.47305197 0.03180778 0.66785474 -330.55801 0 74700 -330.55801 -330.55801 0.010910066 0.0082650008 0.026086617 -0.0016214203 -330.55801 0 74800 -330.55801 -330.55801 0.030113229 0.026718291 0.033034154 0.030587241 -330.55801 0 74900 -330.55801 -330.55801 0.01608748 0.022506392 0.015702559 0.01005349 -330.55801 0 74931 -330.55801 -330.55801 -0.013255015 0.0057787059 -0.040824584 -0.0047191677 -330.55801 0 Loop time of 0.996095 on 1 procs for 679 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 = -330.557866504 -330.558005136 -330.558005136 Force two-norm initial, final = 0.37163 5.24441e-05 Force max component initial, final = 0.261473 5.05319e-05 Final line search alpha, max atom move = 1 5.05319e-05 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83971 | 0.83971 | 0.83971 | 0.0 | 84.30 Neigh | 0.021343 | 0.021343 | 0.021343 | 0.0 | 2.14 Comm | 0.046438 | 0.046438 | 0.046438 | 0.0 | 4.66 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00062084 | 0.00062084 | 0.00062084 | 0.0 | 0.06 Other | | 0.08786 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 74931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74931 -330.54765 -330.54765 19.744672 3.9139766 -11.404006 66.724047 -330.54765 0 75000 -330.54771 -330.54771 0.52941993 0.78975283 0.66905078 0.12945618 -330.54771 0 75100 -330.54771 -330.54771 0.11297482 0.12069752 0.10277178 0.11545517 -330.54771 0 75200 -330.54771 -330.54771 0.00045417116 0.00085540913 -0.00207007 0.0025771744 -330.54771 0 75300 -330.54771 -330.54771 -3.0876182e-06 -9.2204618e-05 -0.00036796442 0.00045090618 -330.54771 0 75394 -330.54771 -330.54771 9.5604777e-08 1.2250144e-07 1.0444082e-07 5.9872072e-08 -330.54771 0 Loop time of 0.417308 on 1 procs for 463 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 = -330.54765086 -330.54771111 -330.54771111 Force two-norm initial, final = 0.0882767 2.17676e-10 Force max component initial, final = 0.0826149 1.5168e-10 Final line search alpha, max atom move = 1 1.5168e-10 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35359 | 0.35359 | 0.35359 | 0.0 | 84.73 Neigh | 0.0062628 | 0.0062628 | 0.0062628 | 0.0 | 1.50 Comm | 0.010769 | 0.010769 | 0.010769 | 0.0 | 2.58 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00043964 | 0.00043964 | 0.00043964 | 0.0 | 0.11 Other | | 0.04615 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 75394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75394 -330.53441 -330.53441 38.875192 -222.5889 224.54309 114.67139 -330.53441 0 75400 -330.53462 -330.53462 84.047508 -2.7349776 160.87657 94.00093 -330.53462 0 75500 -330.53467 -330.53467 -0.1102526 -0.25556071 -0.66578171 0.59058461 -330.53467 0 75600 -330.53467 -330.53467 -0.072280015 0.0054404828 -0.10285897 -0.11942156 -330.53467 0 75700 -330.53467 -330.53467 -0.035020924 -0.024704771 -0.024570208 -0.055787794 -330.53467 0 75800 -330.53467 -330.53467 -0.0018812039 -0.0023384762 -0.0044989713 0.0011938357 -330.53467 0 75900 -330.53467 -330.53467 -9.3420987e-05 -2.0952467e-05 -2.5003782e-05 -0.00023430671 -330.53467 0 75950 -330.53467 -330.53467 -0.00042990372 0.0010958537 -0.0021145776 -0.00027098724 -330.53467 0 Loop time of 0.666097 on 1 procs for 556 steps with 116 atoms 61.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.53441339 -330.534670726 -330.534670726 Force two-norm initial, final = 0.419237 2.98379e-06 Force max component initial, final = 0.278025 2.61759e-06 Final line search alpha, max atom move = 1 2.61759e-06 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55117 | 0.55117 | 0.55117 | 0.0 | 82.75 Neigh | 0.011549 | 0.011549 | 0.011549 | 0.0 | 1.73 Comm | 0.01248 | 0.01248 | 0.01248 | 0.0 | 1.87 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.02 Modify | 0.00048494 | 0.00048494 | 0.00048494 | 0.0 | 0.07 Other | | 0.09029 | | | 13.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 75950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75950 -330.50635 -330.50635 92.8379 -225.78084 238.81054 265.484 -330.50635 0 76000 -330.50715 -330.50715 -2.895187 3.9070716 -19.053471 6.4608382 -330.50715 0 76100 -330.50718 -330.50718 0.29768815 0.63006202 0.041665492 0.22133693 -330.50718 0 76200 -330.50718 -330.50718 1.1195674 1.7440264 1.1036514 0.51102446 -330.50718 0 76300 -330.50718 -330.50718 0.23502663 0.35256954 0.20514907 0.1473613 -330.50718 0 76400 -330.50718 -330.50718 0.0012280833 -0.028850449 0.074503868 -0.041969168 -330.50718 0 76481 -330.50718 -330.50718 0.062657799 0.050535679 0.067463449 0.069974269 -330.50718 0 Loop time of 0.708516 on 1 procs for 531 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 = -330.506353243 -330.507181077 -330.507181077 Force two-norm initial, final = 0.533526 0.000136309 Force max component initial, final = 0.328728 8.66345e-05 Final line search alpha, max atom move = 1 8.66345e-05 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57876 | 0.57876 | 0.57876 | 0.0 | 81.69 Neigh | 0.035627 | 0.035627 | 0.035627 | 0.0 | 5.03 Comm | 0.025345 | 0.025345 | 0.025345 | 0.0 | 3.58 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.01 Modify | 0.0005765 | 0.0005765 | 0.0005765 | 0.0 | 0.08 Other | | 0.06812 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 Neighbor list builds = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76481 -330.46985 -330.46985 122.78802 -214.09472 231.7764 350.68238 -330.46985 0 76500 -330.47101 -330.47101 -2.8986258 -10.023281 6.506527 -5.1791231 -330.47101 0 76600 -330.47112 -330.47112 0.71076293 1.6023973 0.71901499 -0.18912352 -330.47112 0 76700 -330.47112 -330.47112 0.30388429 0.028757307 0.069350904 0.81354466 -330.47112 0 76800 -330.47112 -330.47112 0.032818443 0.10415582 0.107031 -0.11273149 -330.47112 0 76900 -330.47112 -330.47112 -0.02439344 -0.028366162 -0.011549978 -0.03326418 -330.47112 0 76909 -330.47112 -330.47112 4.9082614e-05 -0.00047368189 -4.2017644e-05 0.00066294738 -330.47112 0 Loop time of 0.431696 on 1 procs for 428 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 = -330.469853822 -330.471115992 -330.471115992 Force two-norm initial, final = 0.59991 4.02463e-06 Force max component initial, final = 0.434252 9.36742e-07 Final line search alpha, max atom move = 1 9.36742e-07 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35688 | 0.35688 | 0.35688 | 0.0 | 82.67 Neigh | 0.018494 | 0.018494 | 0.018494 | 0.0 | 4.28 Comm | 0.010187 | 0.010187 | 0.010187 | 0.0 | 2.36 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00037956 | 0.00037956 | 0.00037956 | 0.0 | 0.09 Other | | 0.04565 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14820 ave 14820 max 14820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14820 Ave neighs/atom = 127.759 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76909 -330.43085 -330.43085 127.49178 -183.7748 204.05372 362.19641 -330.43085 0 77000 -330.43212 -330.43212 -1.6948492 -4.8056533 -1.533285 1.2543906 -330.43212 0 77100 -330.43213 -330.43213 -0.28463842 -0.39944557 -0.59570238 0.14123268 -330.43213 0 77200 -330.43213 -330.43213 -0.0088161985 0.12625155 -0.030696447 -0.12200369 -330.43213 0 77300 -330.43213 -330.43213 -0.0030358493 -0.3938954 -0.16559444 0.55038229 -330.43213 0 77400 -330.43213 -330.43213 0.00047555582 -0.0016297403 -0.00066191915 0.0037183269 -330.43213 0 77428 -330.43213 -330.43213 -0.0063768816 -0.0065140241 -0.0053893117 -0.007227309 -330.43213 0 Loop time of 0.799258 on 1 procs for 519 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 = -330.430850359 -330.432126561 -330.432126561 Force two-norm initial, final = 0.580229 1.5927e-05 Force max component initial, final = 0.448549 8.94932e-06 Final line search alpha, max atom move = 1 8.94932e-06 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66749 | 0.66749 | 0.66749 | 0.0 | 83.51 Neigh | 0.028334 | 0.028334 | 0.028334 | 0.0 | 3.55 Comm | 0.052934 | 0.052934 | 0.052934 | 0.0 | 6.62 Output | 8.9645e-05 | 8.9645e-05 | 8.9645e-05 | 0.0 | 0.01 Modify | 0.0005064 | 0.0005064 | 0.0005064 | 0.0 | 0.06 Other | | 0.0499 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3427 ave 3427 max 3427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14798 ave 14798 max 14798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14798 Ave neighs/atom = 127.569 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 : 77428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77428 -330.3941 -330.3941 121.22299 -127.158 165.84571 324.98126 -330.3941 0 77500 -330.3951 -330.3951 18.976621 44.292739 16.116034 -3.4789086 -330.3951 0 77600 -330.39511 -330.39511 -1.338041 -1.0982064 -3.1471932 0.23127666 -330.39511 0 77700 -330.39511 -330.39511 -0.035418331 -0.068221147 0.076364266 -0.11439811 -330.39511 0 77800 -330.39511 -330.39511 -0.0072216735 -0.0073784946 -0.0087674765 -0.0055190494 -330.39511 0 77900 -330.39511 -330.39511 -1.8201221e-06 -6.2944299e-06 -5.923496e-06 6.7575597e-06 -330.39511 0 77916 -330.39511 -330.39511 -0.00015532608 -9.4051318e-05 -0.00021536419 -0.00015656274 -330.39511 0 Loop time of 0.74876 on 1 procs for 488 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 = -330.394097874 -330.395107589 -330.395107589 Force two-norm initial, final = 0.495124 3.51986e-07 Force max component initial, final = 0.402498 2.66734e-07 Final line search alpha, max atom move = 1 2.66734e-07 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57236 | 0.57236 | 0.57236 | 0.0 | 76.44 Neigh | 0.04518 | 0.04518 | 0.04518 | 0.0 | 6.03 Comm | 0.02749 | 0.02749 | 0.02749 | 0.0 | 3.67 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.01 Modify | 0.00046158 | 0.00046158 | 0.00046158 | 0.0 | 0.06 Other | | 0.1032 | | | 13.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 60 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77916 -330.36356 -330.36356 110.14173 -48.896239 122.73993 256.5815 -330.36356 0 78000 -330.3642 -330.3642 0.58529213 0.23447434 -0.34920797 1.87061 -330.3642 0 78100 -330.3642 -330.3642 0.22789805 0.2231605 0.25545582 0.20507783 -330.3642 0 78133 -330.3642 -330.3642 0.031243626 0.030142179 -0.022031415 0.085620114 -330.3642 0 Loop time of 0.327323 on 1 procs for 217 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 = -330.363563376 -330.364204433 -330.364204433 Force two-norm initial, final = 0.371847 0.00013822 Force max component initial, final = 0.317811 0.000106048 Final line search alpha, max atom move = 1 0.000106048 Iterations, force evaluations = 217 434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24705 | 0.24705 | 0.24705 | 0.0 | 75.48 Neigh | 0.030209 | 0.030209 | 0.030209 | 0.0 | 9.23 Comm | 0.019612 | 0.019612 | 0.019612 | 0.0 | 5.99 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.01 Modify | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.06 Other | | 0.03023 | | | 9.24 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: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78133 -330.34231 -330.34231 83.018061 11.834357 74.931067 162.28876 -330.34231 0 78200 -330.34259 -330.34259 -1.7207649 -1.8571213 -1.6324485 -1.6727248 -330.34259 0 78300 -330.34259 -330.34259 -0.70337002 -1.126347 -1.2443308 0.26056773 -330.34259 0 78400 -330.34259 -330.34259 -0.62429572 -0.88571037 0.44535855 -1.4325353 -330.34259 0 78500 -330.34259 -330.34259 0.038497053 -0.003845915 0.11937155 -3.4476043e-05 -330.34259 0 78600 -330.34259 -330.34259 -0.014750175 0.074303024 -0.13441572 0.01586217 -330.34259 0 78700 -330.34259 -330.34259 0.021566119 0.033624796 0.019422991 0.011650569 -330.34259 0 78800 -330.34259 -330.34259 -0.00047216885 -0.00039537498 -0.00058997525 -0.00043115633 -330.34259 0 78900 -330.34259 -330.34259 -4.3079008e-07 -4.3330632e-07 -4.2253062e-07 -4.3653329e-07 -330.34259 0 78994 -330.34259 -330.34259 -1.95493e-08 -1.9508996e-08 -2.2157587e-08 -1.6981318e-08 -330.34259 0 Loop time of 0.94606 on 1 procs for 861 steps with 116 atoms 66.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.342309086 -330.342592199 -330.342592199 Force two-norm initial, final = 0.23232 4.45767e-11 Force max component initial, final = 0.201034 2.74494e-11 Final line search alpha, max atom move = 1 2.74494e-11 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78172 | 0.78172 | 0.78172 | 0.0 | 82.63 Neigh | 0.016433 | 0.016433 | 0.016433 | 0.0 | 1.74 Comm | 0.018912 | 0.018912 | 0.018912 | 0.0 | 2.00 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.00080228 | 0.00080228 | 0.00080228 | 0.0 | 0.08 Other | | 0.128 | | | 13.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 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 : 78994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78994 -330.33197 -330.33197 26.661839 14.085859 21.646158 44.253499 -330.33197 0 79000 -330.332 -330.332 9.3785887 7.1673272 6.1261288 14.84231 -330.332 0 79100 -330.33201 -330.33201 -0.27437885 -0.32266219 -0.87543669 0.37496231 -330.33201 0 79200 -330.33201 -330.33201 -0.0025279284 -0.093739068 0.090436051 -0.0042807684 -330.33201 0 79300 -330.33201 -330.33201 0.11614293 0.018027784 0.11192221 0.21847879 -330.33201 0 79400 -330.33201 -330.33201 -4.1397923e-05 0.00011728282 -7.2614864e-05 -0.00016886173 -330.33201 0 79500 -330.33201 -330.33201 -2.5346189e-07 -5.5274091e-06 1.9311532e-06 2.8358702e-06 -330.33201 0 79600 -330.33201 -330.33201 -5.5918246e-09 -9.503239e-09 -5.444697e-09 -1.8275378e-09 -330.33201 0 79641 -330.33201 -330.33201 2.4138031e-09 1.8530691e-08 -4.0133807e-09 -7.2759006e-09 -330.33201 0 Loop time of 0.822649 on 1 procs for 647 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 = -330.331966653 -330.332011993 -330.332011993 Force two-norm initial, final = 0.0695558 2.75556e-11 Force max component initial, final = 0.0548224 2.29565e-11 Final line search alpha, max atom move = 1 2.29565e-11 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70151 | 0.70151 | 0.70151 | 0.0 | 85.27 Neigh | 0.0069048 | 0.0069048 | 0.0069048 | 0.0 | 0.84 Comm | 0.035724 | 0.035724 | 0.035724 | 0.0 | 4.34 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.00068402 | 0.00068402 | 0.00068402 | 0.0 | 0.08 Other | | 0.07769 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 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 : 79641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79641 -330.33293 -330.33293 -46.684945 -22.517065 -33.937655 -83.600115 -330.33293 0 79700 -330.33298 -330.33298 1.2407365 -3.6317787 4.4554673 2.898521 -330.33298 0 79800 -330.33298 -330.33298 0.50631385 0.1045783 1.2146248 0.1997384 -330.33298 0 79900 -330.33298 -330.33298 0.34302907 0.57420035 0.027714495 0.42717238 -330.33298 0 80000 -330.33298 -330.33298 -0.18216567 -0.20972462 -0.15185821 -0.18491418 -330.33298 0 80100 -330.33298 -330.33298 0.017318826 0.046115895 0.067250852 -0.061410268 -330.33298 0 80200 -330.33298 -330.33298 -7.9269793e-06 -0.037768607 -0.0062996862 0.044044513 -330.33298 0 80300 -330.33298 -330.33298 -0.022887706 -0.022331335 -0.033713573 -0.012618211 -330.33298 0 80400 -330.33298 -330.33298 0.00035897286 0.0065129267 0.003482515 -0.0089185232 -330.33298 0 80500 -330.33298 -330.33298 2.3787523e-07 -1.2408586e-07 9.6156168e-08 7.4155539e-07 -330.33298 0 80579 -330.33298 -330.33298 -4.5970573e-09 -7.990579e-09 -2.5357479e-09 -3.2648451e-09 -330.33298 0 Loop time of 0.966238 on 1 procs for 938 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 = -330.332930017 -330.332980483 -330.332980483 Force two-norm initial, final = 0.117827 1.69851e-11 Force max component initial, final = 0.103568 9.89884e-12 Final line search alpha, max atom move = 1 9.89884e-12 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80108 | 0.80108 | 0.80108 | 0.0 | 82.91 Neigh | 0.0080767 | 0.0080767 | 0.0080767 | 0.0 | 0.84 Comm | 0.021499 | 0.021499 | 0.021499 | 0.0 | 2.22 Output | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 0.02 Modify | 0.00093269 | 0.00093269 | 0.00093269 | 0.0 | 0.10 Other | | 0.1344 | | | 13.91 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: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 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 : 80579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80579 -330.34501 -330.34501 -107.82246 -35.505998 -86.219404 -201.74196 -330.34501 0 80600 -330.34528 -330.34528 6.7035763 0.39440942 3.672539 16.043781 -330.34528 0 80700 -330.34532 -330.34532 -1.0474181 -0.35070333 -0.95301996 -1.8385312 -330.34532 0 80800 -330.34532 -330.34532 -0.15329879 -0.5600968 -0.94406102 1.0442614 -330.34532 0 80900 -330.34532 -330.34532 -0.28143128 -0.13374987 -0.15915708 -0.5513869 -330.34532 0 81000 -330.34532 -330.34532 0.0023494919 -0.091888144 0.091248454 0.0076881658 -330.34532 0 81100 -330.34532 -330.34532 0.0015707693 0.00081466355 0.002296532 0.0016011123 -330.34532 0 81200 -330.34532 -330.34532 -1.3247644e-05 -7.8702404e-05 0.00011124772 -7.2288249e-05 -330.34532 0 81300 -330.34532 -330.34532 2.2288238e-08 2.1162834e-08 2.9008929e-08 1.6692951e-08 -330.34532 0 81380 -330.34532 -330.34532 -9.34552e-10 -1.054449e-08 1.5030279e-08 -7.2894451e-09 -330.34532 0 Loop time of 0.959817 on 1 procs for 801 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 = -330.345005485 -330.345315651 -330.345315651 Force two-norm initial, final = 0.282752 2.55179e-11 Force max component initial, final = 0.249919 1.86176e-11 Final line search alpha, max atom move = 1 1.86176e-11 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77737 | 0.77737 | 0.77737 | 0.0 | 80.99 Neigh | 0.057255 | 0.057255 | 0.057255 | 0.0 | 5.97 Comm | 0.018866 | 0.018866 | 0.018866 | 0.0 | 1.97 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.00073719 | 0.00073719 | 0.00073719 | 0.0 | 0.08 Other | | 0.1054 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 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 : 81380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81380 -330.36711 -330.36711 -140.77731 8.4905668 -132.02628 -298.79623 -330.36711 0 81400 -330.36775 -330.36775 -7.5609125 10.599463 -32.544987 -0.73721261 -330.36775 0 81500 -330.36783 -330.36783 6.8946338 10.776778 8.4573326 1.4497906 -330.36783 0 81600 -330.36783 -330.36783 0.70787316 1.0870829 -0.29701662 1.3335532 -330.36783 0 81700 -330.36783 -330.36783 0.30644457 0.49087577 -0.11474475 0.5432027 -330.36783 0 81800 -330.36783 -330.36783 -0.029115925 0.17900432 -0.082195554 -0.18415654 -330.36783 0 81900 -330.36783 -330.36783 -0.0024801167 -0.025846623 0.014661281 0.0037449927 -330.36783 0 82000 -330.36783 -330.36783 -3.0337678e-05 -0.00019488059 2.8947147e-05 7.4920405e-05 -330.36783 0 82028 -330.36783 -330.36783 -0.00057359438 -4.0873238e-05 0.0011039118 -0.0027838217 -330.36783 0 Loop time of 0.496584 on 1 procs for 648 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 = -330.367114521 -330.367829238 -330.367829238 Force two-norm initial, final = 0.416385 3.80969e-06 Force max component initial, final = 0.370115 3.44842e-06 Final line search alpha, max atom move = 1 3.44842e-06 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40894 | 0.40894 | 0.40894 | 0.0 | 82.35 Neigh | 0.030099 | 0.030099 | 0.030099 | 0.0 | 6.06 Comm | 0.015106 | 0.015106 | 0.015106 | 0.0 | 3.04 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00055575 | 0.00055575 | 0.00055575 | 0.0 | 0.11 Other | | 0.04177 | | | 8.41 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: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 82028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82028 -330.39687 -330.39687 -156.20346 79.703638 -172.65356 -375.66047 -330.39687 0 82100 -330.39801 -330.39801 -14.390817 0.82319995 -14.198958 -29.796692 -330.39801 0 82200 -330.39804 -330.39804 1.9480215 4.2512609 3.5983109 -2.0055073 -330.39804 0 82300 -330.39804 -330.39804 1.6359854 0.70824664 1.2873485 2.912361 -330.39804 0 82400 -330.39804 -330.39804 -0.042580834 -0.028165377 0.080051231 -0.17962836 -330.39804 0 82500 -330.39804 -330.39804 0.0032000509 0.010987366 -0.0018711708 0.00048395758 -330.39804 0 82600 -330.39804 -330.39804 2.1816037e-05 -4.3427213e-05 -0.00030690419 0.00041577951 -330.39804 0 82700 -330.39804 -330.39804 -3.4376865e-05 -4.5024875e-05 -1.8050095e-05 -4.0055626e-05 -330.39804 0 82800 -330.39804 -330.39804 1.0765803e-07 1.9811824e-07 1.2652423e-07 -1.6683929e-09 -330.39804 0 82816 -330.39804 -330.39804 3.1254142e-08 3.5144436e-08 1.6743363e-08 4.1874626e-08 -330.39804 0 Loop time of 1.17407 on 1 procs for 788 steps with 116 atoms 55.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.396871861 -330.398042328 -330.398042328 Force two-norm initial, final = 0.535659 7.18318e-11 Force max component initial, final = 0.465269 5.18682e-11 Final line search alpha, max atom move = 1 5.18682e-11 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92224 | 0.92224 | 0.92224 | 0.0 | 78.55 Neigh | 0.096616 | 0.096616 | 0.096616 | 0.0 | 8.23 Comm | 0.020021 | 0.020021 | 0.020021 | 0.0 | 1.71 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.01 Modify | 0.00080347 | 0.00080347 | 0.00080347 | 0.0 | 0.07 Other | | 0.1342 | | | 11.43 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: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 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 : 82816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82816 -330.43101 -330.43101 -168.30797 135.50003 -209.77343 -430.65051 -330.43101 0 82900 -330.43254 -330.43254 7.4425093 9.3040966 17.349613 -4.3261815 -330.43254 0 83000 -330.4326 -330.4326 0.62467402 0.24739498 0.2944008 1.3322263 -330.4326 0 83100 -330.4326 -330.4326 -0.32338825 -0.16674512 -0.93359331 0.13017367 -330.4326 0 83200 -330.4326 -330.4326 0.368907 -0.15449867 0.33512492 0.92609477 -330.4326 0 83300 -330.4326 -330.4326 0.0038172321 -0.0033248948 -0.0039724217 0.018749013 -330.4326 0 83400 -330.4326 -330.4326 -0.001227426 -0.002946902 -0.0021310715 0.0013956953 -330.4326 0 83500 -330.4326 -330.4326 -0.0019242701 -0.0019191342 -0.0016473047 -0.0022063716 -330.4326 0 83600 -330.4326 -330.4326 -2.8394251e-07 -7.7740803e-08 -5.5214422e-07 -2.219425e-07 -330.4326 0 83615 -330.4326 -330.4326 -7.072837e-08 -9.7133081e-08 -5.9310656e-08 -5.5741374e-08 -330.4326 0 Loop time of 1.23421 on 1 procs for 799 steps with 116 atoms 60.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.431009939 -330.432599624 -330.432599624 Force two-norm initial, final = 0.631819 2.45975e-10 Force max component initial, final = 0.533304 1.2024e-10 Final line search alpha, max atom move = 1 1.2024e-10 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89572 | 0.89572 | 0.89572 | 0.0 | 72.57 Neigh | 0.079092 | 0.079092 | 0.079092 | 0.0 | 6.41 Comm | 0.087641 | 0.087641 | 0.087641 | 0.0 | 7.10 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.02 Modify | 0.00089383 | 0.00089383 | 0.00089383 | 0.0 | 0.07 Other | | 0.1707 | | | 13.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14789 ave 14789 max 14789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14789 Ave neighs/atom = 127.491 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 : 83615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83615 -330.46558 -330.46558 -171.50452 169.8649 -240.56001 -443.81845 -330.46558 0 83700 -330.46732 -330.46732 -4.0349776 6.560122 -10.979808 -7.6852468 -330.46732 0 83800 -330.46735 -330.46735 1.7886555 1.650111 2.7060142 1.0098413 -330.46735 0 83900 -330.46735 -330.46735 0.88450308 0.86267323 0.94640319 0.84443282 -330.46735 0 84000 -330.46735 -330.46735 -0.29153166 -0.41306225 -0.20841102 -0.25312171 -330.46735 0 84100 -330.46735 -330.46735 0.060864611 0.098682864 0.022538613 0.061372356 -330.46735 0 84200 -330.46735 -330.46735 0.0021920302 0.027005766 -0.015516905 -0.0049127697 -330.46735 0 84300 -330.46735 -330.46735 0.022154443 0.024429542 0.024879207 0.017154581 -330.46735 0 84400 -330.46735 -330.46735 8.4032949e-05 -0.00012664855 4.0010857e-05 0.00033873654 -330.46735 0 84500 -330.46735 -330.46735 -2.8902105e-07 -8.502717e-06 -4.1105998e-06 1.1746254e-05 -330.46735 0 84600 -330.46735 -330.46735 -9.6319827e-09 -6.8978336e-08 1.0773138e-07 -6.764899e-08 -330.46735 0 84661 -330.46735 -330.46735 -4.5889259e-09 -6.3673031e-09 -5.0276413e-09 -2.3718332e-09 -330.46735 0 Loop time of 1.21892 on 1 procs for 1046 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 = -330.465584179 -330.467351019 -330.467351019 Force two-norm initial, final = 0.674344 1.45114e-11 Force max component initial, final = 0.54953 7.88021e-12 Final line search alpha, max atom move = 1 7.88021e-12 Iterations, force evaluations = 1046 2092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0299 | 1.0299 | 1.0299 | 0.0 | 84.50 Neigh | 0.070073 | 0.070073 | 0.070073 | 0.0 | 5.75 Comm | 0.025549 | 0.025549 | 0.025549 | 0.0 | 2.10 Output | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.02 Modify | 0.00099897 | 0.00099897 | 0.00099897 | 0.0 | 0.08 Other | | 0.09217 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 84661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84661 -330.49534 -330.49534 -147.91785 195.7526 -258.11715 -381.38901 -330.49534 0 84700 -330.49665 -330.49665 -13.122637 16.228472 -31.106661 -24.489723 -330.49665 0 84800 -330.49676 -330.49676 -0.20192333 -3.0275242 1.0984072 1.323347 -330.49676 0 84900 -330.49676 -330.49676 -0.85023069 -1.5675027 -0.34131683 -0.64187254 -330.49676 0 85000 -330.49676 -330.49676 -0.37135739 -0.30811786 -0.34081747 -0.46513684 -330.49676 0 85100 -330.49676 -330.49676 0.61242873 0.6283213 0.86835028 0.34061461 -330.49676 0 85200 -330.49676 -330.49676 0.0020112959 0.00033236758 0.0084540992 -0.0027525791 -330.49676 0 85300 -330.49676 -330.49676 -0.0002765443 -0.0011547203 0.0020652173 -0.0017401299 -330.49676 0 85400 -330.49676 -330.49676 -1.1713037e-05 -6.0039789e-05 3.6336812e-05 -1.1436132e-05 -330.49676 0 85500 -330.49676 -330.49676 -2.5605486e-07 -1.5999069e-07 -1.7929847e-07 -4.2887541e-07 -330.49676 0 85535 -330.49676 -330.49676 -1.9928454e-09 -5.187838e-09 -2.3575838e-09 1.5668857e-09 -330.49676 0 Loop time of 1.02649 on 1 procs for 874 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 = -330.495337058 -330.496763564 -330.496763564 Force two-norm initial, final = 0.631201 7.90317e-12 Force max component initial, final = 0.472157 6.41928e-12 Final line search alpha, max atom move = 1 6.41928e-12 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85229 | 0.85229 | 0.85229 | 0.0 | 83.03 Neigh | 0.05548 | 0.05548 | 0.05548 | 0.0 | 5.40 Comm | 0.02241 | 0.02241 | 0.02241 | 0.0 | 2.18 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.02 Modify | 0.00088048 | 0.00088048 | 0.00088048 | 0.0 | 0.09 Other | | 0.09525 | | | 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: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 85535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85535 -330.51326 -330.51326 -85.289028 220.01031 -255.7188 -220.1586 -330.51326 0 85600 -330.51385 -330.51385 -3.3797665 -1.5313435 -2.0572629 -6.550693 -330.51385 0 85700 -330.51387 -330.51387 -0.13973124 -1.2384854 -0.57193149 1.3912232 -330.51387 0 85800 -330.51388 -330.51388 -0.49304285 -0.42976365 -0.46244107 -0.58692384 -330.51388 0 85900 -330.51388 -330.51388 -0.0065000061 0.0060028949 -0.007975938 -0.017526975 -330.51388 0 86000 -330.51388 -330.51388 -0.010686681 -0.012061274 -0.0097206688 -0.010278102 -330.51388 0 86100 -330.51388 -330.51388 -0.00043099115 -0.00052054463 -0.00046569243 -0.00030673638 -330.51388 0 86174 -330.51388 -330.51388 -0.00010466561 -6.4899769e-05 -0.00015834554 -9.0751508e-05 -330.51388 0 Loop time of 0.863708 on 1 procs for 639 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 = -330.513261194 -330.513876495 -330.513876495 Force two-norm initial, final = 0.503992 2.74407e-07 Force max component initial, final = 0.316534 1.96041e-07 Final line search alpha, max atom move = 1 1.96041e-07 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66926 | 0.66926 | 0.66926 | 0.0 | 77.49 Neigh | 0.035248 | 0.035248 | 0.035248 | 0.0 | 4.08 Comm | 0.016691 | 0.016691 | 0.016691 | 0.0 | 1.93 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.010791 | 0.010791 | 0.010791 | 0.0 | 1.25 Other | | 0.1316 | | | 15.24 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: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 86174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86174 -330.51193 -330.51193 6.6210854 236.8857 -235.05464 18.03219 -330.51193 0 86200 -330.51207 -330.51207 -3.9919567 -12.455736 2.4661671 -1.9863018 -330.51207 0 86300 -330.51208 -330.51208 -6.1728852 -9.0135824 -7.9294087 -1.5756646 -330.51208 0 86400 -330.51208 -330.51208 -2.356248 -3.7665229 -3.5666131 0.26439196 -330.51208 0 86500 -330.51208 -330.51208 -0.67357824 -0.74800714 -0.070533282 -1.2021943 -330.51208 0 86600 -330.51208 -330.51208 -0.36437741 -0.42811858 -0.25832518 -0.40668848 -330.51208 0 86700 -330.51208 -330.51208 -0.058072259 -0.076597805 -0.095308657 -0.0023103155 -330.51208 0 86800 -330.51208 -330.51208 -0.07984382 -0.052328651 -0.042010109 -0.1451927 -330.51208 0 86900 -330.51208 -330.51208 -0.0032415178 -0.0097687276 -0.0048250221 0.0048691963 -330.51208 0 87000 -330.51208 -330.51208 -0.00033788609 -4.0436316e-05 0.0019912185 -0.0029644405 -330.51208 0 87100 -330.51208 -330.51208 0.0063482751 0.0075539738 0.0057156742 0.0057751773 -330.51208 0 87200 -330.51208 -330.51208 -7.3549679e-05 -7.0133434e-06 -0.00016797996 -4.5655735e-05 -330.51208 0 87300 -330.51208 -330.51208 7.6715985e-08 7.4237392e-08 7.2231562e-08 8.3679e-08 -330.51208 0 87339 -330.51208 -330.51208 -1.4697605e-08 1.2354558e-08 8.5259052e-09 -6.4973279e-08 -330.51208 0 Loop time of 1.75339 on 1 procs for 1165 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 = -330.511930945 -330.512083141 -330.512083141 Force two-norm initial, final = 0.414297 9.17803e-11 Force max component initial, final = 0.293197 8.04177e-11 Final line search alpha, max atom move = 1 8.04177e-11 Iterations, force evaluations = 1165 2330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5421 | 1.5421 | 1.5421 | 0.0 | 87.95 Neigh | 0.0366 | 0.0366 | 0.0366 | 0.0 | 2.09 Comm | 0.041897 | 0.041897 | 0.041897 | 0.0 | 2.39 Output | 0.00023556 | 0.00023556 | 0.00023556 | 0.0 | 0.01 Modify | 0.0012376 | 0.0012376 | 0.0012376 | 0.0 | 0.07 Other | | 0.1313 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 87339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87339 -330.48511 -330.48511 151.69508 280.59708 -210.12387 384.61203 -330.48511 0 87400 -330.48654 -330.48654 -3.335404 -12.873678 4.9119858 -2.04452 -330.48654 0 87500 -330.48658 -330.48658 19.597479 26.900809 9.8458199 22.045808 -330.48658 0 87600 -330.48658 -330.48658 -0.32762227 -1.3574642 -0.51905991 0.89365727 -330.48658 0 87700 -330.48658 -330.48658 -0.14410341 0.035201564 -0.25808404 -0.20942775 -330.48658 0 87800 -330.48658 -330.48658 -0.0099576793 0.0081036267 -0.0077879638 -0.030188701 -330.48658 0 87900 -330.48658 -330.48658 -0.013506999 -0.011730142 -0.014117618 -0.014673237 -330.48658 0 87968 -330.48658 -330.48658 -0.0025247183 -0.0051309797 -0.0066274751 0.0041842997 -330.48658 0 Loop time of 0.741129 on 1 procs for 629 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 = -330.485112886 -330.486583173 -330.486583173 Force two-norm initial, final = 0.65859 2.39167e-05 Force max component initial, final = 0.476043 8.20694e-06 Final line search alpha, max atom move = 1 8.20694e-06 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62218 | 0.62218 | 0.62218 | 0.0 | 83.95 Neigh | 0.052275 | 0.052275 | 0.052275 | 0.0 | 7.05 Comm | 0.016953 | 0.016953 | 0.016953 | 0.0 | 2.29 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.01 Modify | 0.00061703 | 0.00061703 | 0.00061703 | 0.0 | 0.08 Other | | 0.049 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 87968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87968 -330.42794 -330.42794 370.56699 348.74502 -171.43042 934.38637 -330.42794 0 88000 -330.43403 -330.43403 15.824527 36.334165 85.884477 -74.745061 -330.43403 0 88100 -330.43446 -330.43446 -7.9810037 -15.245642 7.7165835 -16.413953 -330.43446 0 88200 -330.43448 -330.43448 -0.88681986 -0.36066713 -1.682601 -0.61719147 -330.43448 0 88300 -330.43448 -330.43448 -0.38697265 -0.30469804 -0.53742157 -0.31879836 -330.43448 0 88400 -330.43448 -330.43448 -0.0042424311 0.048171697 0.016127026 -0.077026017 -330.43448 0 88417 -330.43448 -330.43448 -0.037074073 -0.0023766357 -0.046066 -0.062779585 -330.43448 0 Loop time of 0.574496 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 = -330.427940372 -330.434484949 -330.434484949 Force two-norm initial, final = 1.2937 9.75925e-05 Force max component initial, final = 1.15665 7.76919e-05 Final line search alpha, max atom move = 1 7.76919e-05 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42162 | 0.42162 | 0.42162 | 0.0 | 73.39 Neigh | 0.05337 | 0.05337 | 0.05337 | 0.0 | 9.29 Comm | 0.014966 | 0.014966 | 0.014966 | 0.0 | 2.61 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00047469 | 0.00047469 | 0.00047469 | 0.0 | 0.08 Other | | 0.08395 | | | 14.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 88417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88417 -330.34801 -330.34801 486.13046 309.58031 -125.3533 1274.1644 -330.34801 0 88500 -330.35914 -330.35914 -40.07381 -34.651552 -16.516322 -69.053556 -330.35914 0 88600 -330.35923 -330.35923 -1.6028292 -1.9831619 -2.4358727 -0.38945299 -330.35923 0 88700 -330.35923 -330.35923 -2.4173054 -2.9280946 -0.1892814 -4.1345402 -330.35923 0 88800 -330.35923 -330.35923 -0.019339467 1.5175306 -1.3575471 -0.21800195 -330.35923 0 88900 -330.35923 -330.35923 -0.13752552 -0.41778265 0.015171487 -0.009965412 -330.35923 0 89000 -330.35923 -330.35923 -0.0092634547 -0.021051529 0.017093507 -0.023832343 -330.35923 0 89100 -330.35923 -330.35923 0.093912256 0.1226377 0.069027645 0.090071429 -330.35923 0 89182 -330.35923 -330.35923 -0.0012423809 -0.00072476997 -0.0007937749 -0.0022085978 -330.35923 0 Loop time of 1.15135 on 1 procs for 765 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 = -330.348011835 -330.359232139 -330.359232139 Force two-norm initial, final = 1.68975 4.24261e-06 Force max component initial, final = 1.57767 2.73377e-06 Final line search alpha, max atom move = 1 2.73377e-06 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97422 | 0.97422 | 0.97422 | 0.0 | 84.62 Neigh | 0.083531 | 0.083531 | 0.083531 | 0.0 | 7.26 Comm | 0.022328 | 0.022328 | 0.022328 | 0.0 | 1.94 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.01 Modify | 0.00087047 | 0.00087047 | 0.00087047 | 0.0 | 0.08 Other | | 0.07026 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 96 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89182 -330.25472 -330.25472 526.55382 225.13519 -79.698203 1434.2245 -330.25472 0 89200 -330.26733 -330.26733 -7.6977159 -14.825656 -16.128134 7.8606425 -330.26733 0 89300 -330.26836 -330.26836 47.607303 4.1710009 86.958066 51.692844 -330.26836 0 89400 -330.26838 -330.26838 0.15293861 0.14616718 0.18101492 0.13163371 -330.26838 0 89500 -330.26838 -330.26838 -0.055616866 -0.2737871 -0.034622349 0.14155885 -330.26838 0 89600 -330.26838 -330.26838 -0.0011327774 -0.0012009275 -0.0011664281 -0.0010309765 -330.26838 0 89700 -330.26838 -330.26838 4.6183336e-05 0.00014031194 2.3349746e-05 -2.5111677e-05 -330.26838 0 89800 -330.26838 -330.26838 8.9565266e-09 1.5099797e-07 -2.742541e-07 1.5012572e-07 -330.26838 0 89809 -330.26838 -330.26838 -9.9543928e-07 -1.2387709e-06 -1.186404e-06 -5.6114293e-07 -330.26838 0 Loop time of 1.05497 on 1 procs for 627 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 = -330.254718887 -330.26837956 -330.26837956 Force two-norm initial, final = 1.86874 2.24326e-09 Force max component initial, final = 1.77646 1.53521e-09 Final line search alpha, max atom move = 1 1.53521e-09 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83087 | 0.83087 | 0.83087 | 0.0 | 78.76 Neigh | 0.060373 | 0.060373 | 0.060373 | 0.0 | 5.72 Comm | 0.051984 | 0.051984 | 0.051984 | 0.0 | 4.93 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.00074887 | 0.00074887 | 0.00074887 | 0.0 | 0.07 Other | | 0.1108 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3426 ave 3426 max 3426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 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 : 89809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89809 -330.15547 -330.15547 536.90098 150.05724 -36.299363 1496.9451 -330.15547 0 89900 -330.16979 -330.16979 15.794388 15.917867 6.9682031 24.497092 -330.16979 0 90000 -330.16987 -330.16987 -0.11563229 -0.36127989 0.17262559 -0.15824256 -330.16987 0 90100 -330.16987 -330.16987 0.1792796 0.70902147 0.31267205 -0.48385473 -330.16987 0 90200 -330.16987 -330.16987 0.068200121 0.080772663 0.062797039 0.061030661 -330.16987 0 90269 -330.16987 -330.16987 0.0022919014 0.0028205154 0.0013721485 0.0026830403 -330.16987 0 Loop time of 0.83547 on 1 procs for 460 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 = -330.155466148 -330.169867448 -330.169867448 Force two-norm initial, final = 1.93541 7.43009e-06 Force max component initial, final = 1.85482 3.49698e-06 Final line search alpha, max atom move = 1 3.49698e-06 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68149 | 0.68149 | 0.68149 | 0.0 | 81.57 Neigh | 0.062432 | 0.062432 | 0.062432 | 0.0 | 7.47 Comm | 0.037716 | 0.037716 | 0.037716 | 0.0 | 4.51 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.01 Modify | 0.00044823 | 0.00044823 | 0.00044823 | 0.0 | 0.05 Other | | 0.05329 | | | 6.38 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: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 78 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90269 -330.05699 -330.05699 533.55363 100.95943 1.9396593 1497.7618 -330.05699 0 90300 -330.07041 -330.07041 8.1928591 -38.16336 45.360161 17.381776 -330.07041 0 90400 -330.07092 -330.07092 1.5809563 1.5655997 1.3795777 1.7976915 -330.07092 0 90500 -330.07092 -330.07092 0.68791894 -2.0577733 2.4581598 1.6633703 -330.07092 0 90600 -330.07092 -330.07092 0.28095979 0.7794209 0.55080489 -0.48734643 -330.07092 0 90700 -330.07092 -330.07092 -0.00046870882 0.00092313357 -0.0018357475 -0.00049351257 -330.07092 0 90800 -330.07092 -330.07092 3.8730213e-06 3.6739658e-06 4.1366161e-06 3.8084821e-06 -330.07092 0 90900 -330.07092 -330.07092 -1.323637e-08 -2.734847e-08 5.889604e-08 -7.1256679e-08 -330.07092 0 90929 -330.07092 -330.07092 6.6886442e-08 5.9378652e-08 5.567678e-08 8.5603895e-08 -330.07092 0 Loop time of 0.600373 on 1 procs for 660 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 = -330.056990924 -330.070919893 -330.070919893 Force two-norm initial, final = 1.93009 1.49342e-10 Force max component initial, final = 1.85654 1.06084e-10 Final line search alpha, max atom move = 1 1.06084e-10 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47603 | 0.47603 | 0.47603 | 0.0 | 79.29 Neigh | 0.041939 | 0.041939 | 0.041939 | 0.0 | 6.99 Comm | 0.028233 | 0.028233 | 0.028233 | 0.0 | 4.70 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.03 Modify | 0.00067091 | 0.00067091 | 0.00067091 | 0.0 | 0.11 Other | | 0.05331 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 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 : 90929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90929 -329.96461 -329.96461 512.06629 65.631542 27.514555 1443.0528 -329.96461 0 91000 -329.97704 -329.97704 4.3100168 -1.2224467 1.142638 13.009859 -329.97704 0 91100 -329.97711 -329.97711 -0.058098702 0.081633128 -0.14959767 -0.10633157 -329.97711 0 91200 -329.97711 -329.97711 -0.99262325 -0.95113004 -0.68457252 -1.3421672 -329.97711 0 91300 -329.97711 -329.97711 0.61093911 0.54374553 0.61894909 0.6701227 -329.97711 0 91400 -329.97711 -329.97711 0.0011669489 -0.018225707 0.023405747 -0.0016791938 -329.97711 0 91500 -329.97711 -329.97711 -0.00070600563 0.00053002983 -0.011571738 0.008923691 -329.97711 0 91600 -329.97711 -329.97711 1.3090055e-05 4.0675082e-06 1.7583175e-05 1.7619481e-05 -329.97711 0 91684 -329.97711 -329.97711 -1.5582914e-07 -1.9729646e-07 -1.2095416e-07 -1.4923681e-07 -329.97711 0 Loop time of 0.675466 on 1 procs for 755 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 = -329.964609186 -329.977112823 -329.977112823 Force two-norm initial, final = 1.85653 5.64446e-10 Force max component initial, final = 1.78944 2.44803e-10 Final line search alpha, max atom move = 1 2.44803e-10 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56258 | 0.56258 | 0.56258 | 0.0 | 83.29 Neigh | 0.035066 | 0.035066 | 0.035066 | 0.0 | 5.19 Comm | 0.019443 | 0.019443 | 0.019443 | 0.0 | 2.88 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.0006988 | 0.0006988 | 0.0006988 | 0.0 | 0.10 Other | | 0.05754 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 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 : 91684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91684 -329.88121 -329.88121 466.74158 26.680839 36.647423 1336.8965 -329.88121 0 91700 -329.89087 -329.89087 114.87254 -22.707842 285.89282 81.432625 -329.89087 0 91800 -329.89162 -329.89162 -8.6088741 -21.896978 -12.193164 8.263519 -329.89162 0 91900 -329.89164 -329.89164 2.3525163 0.35653589 1.2923425 5.4086705 -329.89164 0 92000 -329.89164 -329.89164 0.873356 2.1259259 -0.38885524 0.88299737 -329.89164 0 92100 -329.89164 -329.89164 0.3025202 0.21786124 0.42590547 0.2637939 -329.89164 0 92200 -329.89164 -329.89164 0.20042093 0.17565681 0.32178904 0.10381693 -329.89164 0 92300 -329.89164 -329.89164 0.15030886 0.067340308 0.22747337 0.15611291 -329.89164 0 92400 -329.89164 -329.89164 1.5170112 1.3339951 1.5642525 1.6527862 -329.89164 0 92500 -329.89164 -329.89164 0.045427627 0.061800926 0.04040071 0.034081245 -329.89164 0 92600 -329.89164 -329.89164 -0.0036447857 -0.002012415 -0.0043800607 -0.0045418815 -329.89164 0 92700 -329.89164 -329.89164 7.0074342e-05 6.8753928e-05 5.9692789e-05 8.1776311e-05 -329.89164 0 92800 -329.89164 -329.89164 1.1992744e-06 9.0540776e-07 8.8463649e-07 1.8077788e-06 -329.89164 0 92900 -329.89164 -329.89164 6.8564388e-09 9.8453792e-09 -1.0778185e-09 1.1801756e-08 -329.89164 0 92901 -329.89164 -329.89164 -4.7876827e-10 1.3271218e-09 -4.4921219e-10 -2.3142144e-09 -329.89164 0 Loop time of 1.23982 on 1 procs for 1217 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 = -329.881208704 -329.8916433 -329.8916433 Force two-norm initial, final = 1.71798 5.82731e-12 Force max component initial, final = 1.65847 2.87042e-12 Final line search alpha, max atom move = 1 2.87042e-12 Iterations, force evaluations = 1217 2434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.026 | 1.026 | 1.026 | 0.0 | 82.76 Neigh | 0.050072 | 0.050072 | 0.050072 | 0.0 | 4.04 Comm | 0.053615 | 0.053615 | 0.053615 | 0.0 | 4.32 Output | 0.00028968 | 0.00028968 | 0.00028968 | 0.0 | 0.02 Modify | 0.001204 | 0.001204 | 0.001204 | 0.0 | 0.10 Other | | 0.1086 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 136 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 : 92901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92901 -329.80748 -329.80748 404.94444 -15.173592 35.295197 1194.7117 -329.80748 0 93000 -329.81563 -329.81563 -8.8356301 -9.5531841 -13.020428 -3.9332782 -329.81563 0 93100 -329.81564 -329.81564 3.9860139 5.2804988 3.3679924 3.3095505 -329.81564 0 93200 -329.81565 -329.81565 -0.0047325696 -0.0058593747 -0.0057057017 -0.0026326324 -329.81565 0 93300 -329.81565 -329.81565 -0.00013521517 -0.0018252411 -0.0035126871 0.0049322827 -329.81565 0 93400 -329.81565 -329.81565 -2.5448774e-07 -2.5190685e-07 -3.1516163e-07 -1.9639475e-07 -329.81565 0 93431 -329.81565 -329.81565 -2.2973273e-08 5.2278462e-07 -4.0016462e-07 -1.9153982e-07 -329.81565 0 Loop time of 0.652583 on 1 procs for 530 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 = -329.807481402 -329.815645042 -329.815645042 Force two-norm initial, final = 1.53458 8.61798e-10 Force max component initial, final = 1.48263 6.49094e-10 Final line search alpha, max atom move = 1 6.49094e-10 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54619 | 0.54619 | 0.54619 | 0.0 | 83.70 Neigh | 0.033796 | 0.033796 | 0.033796 | 0.0 | 5.18 Comm | 0.014462 | 0.014462 | 0.014462 | 0.0 | 2.22 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.0005548 | 0.0005548 | 0.0005548 | 0.0 | 0.09 Other | | 0.05749 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 87 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93431 -329.74324 -329.74324 340.30579 -46.26251 32.551352 1034.6285 -329.74324 0 93500 -329.74922 -329.74922 4.2503405 -8.0350704 20.214728 0.57136412 -329.74922 0 93600 -329.74928 -329.74928 0.37168923 0.2073188 -1.9432114 2.8509603 -329.74928 0 93700 -329.74928 -329.74928 0.03369695 -0.077035704 0.13487146 0.043255096 -329.74928 0 93800 -329.74928 -329.74928 -0.11640772 -0.21519069 0.20399894 -0.33803142 -329.74928 0 93900 -329.74928 -329.74928 0.032339545 0.011798881 0.052881789 0.032337965 -329.74928 0 94000 -329.74928 -329.74928 0.0044474889 -0.0041297302 0.012493815 0.0049783818 -329.74928 0 94100 -329.74928 -329.74928 -3.4263821e-05 -0.0013249638 0.00031517508 0.00090699721 -329.74928 0 94200 -329.74928 -329.74928 0.0014860598 0.001956797 0.00095336722 0.0015480152 -329.74928 0 94206 -329.74928 -329.74928 3.8274565e-06 1.7822301e-05 1.2652023e-05 -1.8991955e-05 -329.74928 0 Loop time of 0.807675 on 1 procs for 775 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 = -329.743236869 -329.749282168 -329.749282168 Force two-norm initial, final = 1.32983 7.82631e-08 Force max component initial, final = 1.28439 2.3574e-08 Final line search alpha, max atom move = 1 2.3574e-08 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69471 | 0.69471 | 0.69471 | 0.0 | 86.01 Neigh | 0.03333 | 0.03333 | 0.03333 | 0.0 | 4.13 Comm | 0.019911 | 0.019911 | 0.019911 | 0.0 | 2.47 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00074267 | 0.00074267 | 0.00074267 | 0.0 | 0.09 Other | | 0.05882 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 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 : 94206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94206 -329.68837 -329.68837 279.93724 -59.253106 31.627761 867.43706 -329.68837 0 94300 -329.69256 -329.69256 0.38279684 2.5065971 -0.49675805 -0.86144857 -329.69256 0 94400 -329.6926 -329.6926 -1.5367788 -2.6908689 -0.0094012898 -1.9100661 -329.6926 0 94500 -329.6926 -329.6926 -0.89067905 -0.72281249 -1.4737124 -0.47551227 -329.6926 0 94600 -329.6926 -329.6926 0.33253175 0.48020549 -0.45617665 0.9735664 -329.6926 0 94694 -329.6926 -329.6926 -0.023232189 -0.010493389 0.029525517 -0.088728697 -329.6926 0 Loop time of 0.583865 on 1 procs for 488 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 = -329.688371256 -329.692599306 -329.692599306 Force two-norm initial, final = 1.11634 0.000122903 Force max component initial, final = 1.07714 0.000110169 Final line search alpha, max atom move = 1 0.000110169 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46784 | 0.46784 | 0.46784 | 0.0 | 80.13 Neigh | 0.035763 | 0.035763 | 0.035763 | 0.0 | 6.13 Comm | 0.014233 | 0.014233 | 0.014233 | 0.0 | 2.44 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.01 Modify | 0.00052023 | 0.00052023 | 0.00052023 | 0.0 | 0.09 Other | | 0.06543 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 83 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 : 94694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94694 -329.64305 -329.64305 224.40454 -54.884592 30.353932 697.74428 -329.64305 0 94700 -329.64488 -329.64488 103.27076 142.59154 -0.63355644 167.85429 -329.64488 0 94800 -329.64579 -329.64579 -3.8796031 -6.962119 -0.72907952 -3.947611 -329.64579 0 94900 -329.64579 -329.64579 0.64881056 0.23591012 1.9593217 -0.24880016 -329.64579 0 95000 -329.64579 -329.64579 1.2552863 0.67573325 2.0170527 1.0730728 -329.64579 0 95100 -329.64579 -329.64579 -0.21033493 -0.17462285 -0.25517111 -0.20121082 -329.64579 0 95200 -329.64579 -329.64579 -0.0051660027 0.038171672 0.0015885767 -0.055258257 -329.64579 0 95300 -329.64579 -329.64579 0.0039654129 0.0036400973 0.0081280864 0.00012805487 -329.64579 0 95400 -329.64579 -329.64579 0.0015756637 0.0016440591 0.0015214081 0.001561524 -329.64579 0 95500 -329.64579 -329.64579 1.9698177e-07 3.4685217e-06 1.8783797e-06 -4.7559561e-06 -329.64579 0 95600 -329.64579 -329.64579 9.99101e-10 -1.539071e-08 -1.8090156e-08 3.647817e-08 -329.64579 0 95655 -329.64579 -329.64579 1.6226902e-08 2.3207038e-08 2.6786342e-09 2.2795034e-08 -329.64579 0 Loop time of 1.16348 on 1 procs for 961 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 = -329.643049249 -329.645791758 -329.645791758 Force two-norm initial, final = 0.898805 4.13672e-11 Force max component initial, final = 0.86663 2.88328e-11 Final line search alpha, max atom move = 1 2.88328e-11 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95 | 0.95 | 0.95 | 0.0 | 81.65 Neigh | 0.045516 | 0.045516 | 0.045516 | 0.0 | 3.91 Comm | 0.023747 | 0.023747 | 0.023747 | 0.0 | 2.04 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.02 Modify | 0.0009656 | 0.0009656 | 0.0009656 | 0.0 | 0.08 Other | | 0.1431 | | | 12.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 Neighbor list builds = 58 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 95655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95655 -329.60768 -329.60768 173.96693 -33.493736 26.234591 529.15994 -329.60768 0 95700 -329.60923 -329.60923 1.831606 -3.8067073 1.7549329 7.5465923 -329.60923 0 95800 -329.60927 -329.60927 0.80387401 0.82488919 0.85112926 0.7356036 -329.60927 0 95900 -329.60928 -329.60928 -0.0084641629 -0.071810568 0.084185069 -0.03776699 -329.60928 0 96000 -329.60928 -329.60928 -0.013231226 -0.011232165 -0.01381829 -0.014643224 -329.60928 0 96051 -329.60928 -329.60928 -0.0022116331 -0.0021866206 -0.0022756303 -0.0021726483 -329.60928 0 Loop time of 0.652218 on 1 procs for 396 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.607683722 -329.609277321 -329.609277321 Force two-norm initial, final = 0.681206 4.85144e-06 Force max component initial, final = 0.657368 2.82734e-06 Final line search alpha, max atom move = 1 2.82734e-06 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50795 | 0.50795 | 0.50795 | 0.0 | 77.88 Neigh | 0.077107 | 0.077107 | 0.077107 | 0.0 | 11.82 Comm | 0.010975 | 0.010975 | 0.010975 | 0.0 | 1.68 Output | 6.9618e-05 | 6.9618e-05 | 6.9618e-05 | 0.0 | 0.01 Modify | 0.00034547 | 0.00034547 | 0.00034547 | 0.0 | 0.05 Other | | 0.05577 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14661 ave 14661 max 14661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14661 Ave neighs/atom = 126.388 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 : 96051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96051 -329.58301 -329.58301 126.35287 -2.1855915 19.11934 362.12485 -329.58301 0 96100 -329.58376 -329.58376 -2.9553771 -2.002874 21.961683 -28.82494 -329.58376 0 96200 -329.58377 -329.58377 1.6446983 0.066930322 1.7268358 3.1403287 -329.58377 0 96300 -329.58377 -329.58377 1.3953882 2.7628259 -0.24628839 1.669627 -329.58377 0 96400 -329.58377 -329.58377 0.62966659 0.040510814 0.79404967 1.0544393 -329.58377 0 96500 -329.58377 -329.58377 0.0034568855 0.00044520586 0.0058344253 0.0040910252 -329.58377 0 96600 -329.58377 -329.58377 0.0034769108 0.0087900058 -0.00014931096 0.0017900375 -329.58377 0 96700 -329.58377 -329.58377 0.00025874495 0.00027900382 0.00036939202 0.000127839 -329.58377 0 96800 -329.58377 -329.58377 1.5025888e-09 -4.7375523e-08 7.6610377e-08 -2.4727088e-08 -329.58377 0 96845 -329.58377 -329.58377 8.4271719e-09 -9.2212998e-08 1.2164324e-07 -4.1487303e-09 -329.58377 0 Loop time of 1.25997 on 1 procs for 794 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 = -329.583010543 -329.58377335 -329.58377335 Force two-norm initial, final = 0.465559 1.99238e-10 Force max component initial, final = 0.449932 1.51155e-10 Final line search alpha, max atom move = 1 1.51155e-10 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0957 | 1.0957 | 1.0957 | 0.0 | 86.96 Neigh | 0.023228 | 0.023228 | 0.023228 | 0.0 | 1.84 Comm | 0.035975 | 0.035975 | 0.035975 | 0.0 | 2.86 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00081849 | 0.00081849 | 0.00081849 | 0.0 | 0.06 Other | | 0.1041 | | | 8.26 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: 14669 ave 14669 max 14669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14669 Ave neighs/atom = 126.457 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 : 96845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96845 -329.56992 -329.56992 72.524379 15.486717 10.03927 192.04715 -329.56992 0 96900 -329.57014 -329.57014 2.4683526 1.9956221 1.0164279 4.3930078 -329.57014 0 97000 -329.57014 -329.57014 0.24778429 0.037253572 0.58948886 0.11661043 -329.57014 0 97100 -329.57014 -329.57014 0.85610678 1.4638396 0.30700854 0.79747217 -329.57014 0 97200 -329.57014 -329.57014 0.031012486 -0.043264501 -0.031869654 0.16817161 -329.57014 0 97300 -329.57014 -329.57014 0.02563954 0.048139053 -0.20275055 0.23153012 -329.57014 0 97400 -329.57014 -329.57014 0.026821878 0.017709603 0.034518779 0.028237251 -329.57014 0 97441 -329.57014 -329.57014 -0.011336871 -0.0033233658 -0.010096008 -0.020591238 -329.57014 0 Loop time of 0.882525 on 1 procs for 596 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 = -329.569915445 -329.570143901 -329.570143901 Force two-norm initial, final = 0.24804 2.89355e-05 Force max component initial, final = 0.238642 2.55873e-05 Final line search alpha, max atom move = 1 2.55873e-05 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76255 | 0.76255 | 0.76255 | 0.0 | 86.41 Neigh | 0.01094 | 0.01094 | 0.01094 | 0.0 | 1.24 Comm | 0.037571 | 0.037571 | 0.037571 | 0.0 | 4.26 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00051379 | 0.00051379 | 0.00051379 | 0.0 | 0.06 Other | | 0.07084 | | | 8.03 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: 14665 ave 14665 max 14665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14665 Ave neighs/atom = 126.422 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 : 97441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97441 -329.56894 -329.56894 6.4233866 3.0498413 -0.11948812 16.339807 -329.56894 0 97500 -329.56895 -329.56895 1.0416557 1.1893232 1.9182996 0.017344323 -329.56895 0 97600 -329.56895 -329.56895 0.037299978 -0.06987556 0.61728829 -0.43551279 -329.56895 0 97700 -329.56895 -329.56895 0.0038935053 0.026435553 -0.0090732222 -0.0056818147 -329.56895 0 97793 -329.56895 -329.56895 -0.00014424047 -0.00020125251 -2.955536e-05 -0.00020191355 -329.56895 0 Loop time of 0.523312 on 1 procs for 352 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 = -329.568937534 -329.56895335 -329.56895335 Force two-norm initial, final = 0.0265574 6.06232e-07 Force max component initial, final = 0.0203056 2.5092e-07 Final line search alpha, max atom move = 1 2.5092e-07 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39996 | 0.39996 | 0.39996 | 0.0 | 76.43 Neigh | 0.033859 | 0.033859 | 0.033859 | 0.0 | 6.47 Comm | 0.019973 | 0.019973 | 0.019973 | 0.0 | 3.82 Output | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.01 Modify | 0.00032282 | 0.00032282 | 0.00032282 | 0.0 | 0.06 Other | | 0.06914 | | | 13.21 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: 14665 ave 14665 max 14665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14665 Ave neighs/atom = 126.422 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 : 97793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97793 -329.5801 -329.5801 -59.991407 -14.159786 -10.497822 -155.31661 -329.5801 0 97800 -329.58023 -329.58023 -3.9618591 -1.9620254 -6.8559483 -3.0676037 -329.58023 0 97900 -329.58026 -329.58026 0.18782467 -0.52513387 0.65588704 0.43272083 -329.58026 0 98000 -329.58026 -329.58026 -0.11374053 0.082101291 -0.22609017 -0.19723271 -329.58026 0 98100 -329.58026 -329.58026 -0.35510416 -0.41695649 -0.2147397 -0.43361628 -329.58026 0 98200 -329.58026 -329.58026 -8.3679409e-05 0.01977327 0.016008107 -0.036032415 -329.58026 0 98300 -329.58026 -329.58026 -2.0426043e-05 0.00012695322 0.00020424521 -0.00039247656 -329.58026 0 98400 -329.58026 -329.58026 -1.0611455e-06 -1.0058312e-06 1.4302134e-06 -3.6078187e-06 -329.58026 0 98500 -329.58026 -329.58026 2.5924087e-08 -6.490059e-07 -4.2496266e-07 1.1517408e-06 -329.58026 0 98600 -329.58026 -329.58026 -2.6888918e-08 -1.2416427e-08 -5.2730629e-08 -1.5519698e-08 -329.58026 0 98609 -329.58026 -329.58026 1.2727829e-10 -1.0339173e-09 -1.0377479e-09 2.4535e-09 -329.58026 0 Loop time of 1.31436 on 1 procs for 816 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 = -329.580102964 -329.580262084 -329.580262084 Force two-norm initial, final = 0.201112 7.93604e-12 Force max component initial, final = 0.193015 3.04898e-12 Final line search alpha, max atom move = 1 3.04898e-12 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1262 | 1.1262 | 1.1262 | 0.0 | 85.68 Neigh | 0.012403 | 0.012403 | 0.012403 | 0.0 | 0.94 Comm | 0.051375 | 0.051375 | 0.051375 | 0.0 | 3.91 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.02 Modify | 0.00086355 | 0.00086355 | 0.00086355 | 0.0 | 0.07 Other | | 0.1233 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14669 ave 14669 max 14669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14669 Ave neighs/atom = 126.457 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 : 98609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98609 -329.60301 -329.60301 -112.28177 -4.0980543 -20.127522 -312.61972 -329.60301 0 98700 -329.60362 -329.60362 -0.34497073 -0.084921091 0.62147189 -1.571463 -329.60362 0 98800 -329.60362 -329.60362 0.90038372 -0.71582106 1.5810594 1.8359129 -329.60362 0 98900 -329.60362 -329.60362 0.67716788 0.053035353 0.83702872 1.1414396 -329.60362 0 99000 -329.60362 -329.60362 -0.00099471892 -0.0021647322 -0.0054381138 0.0046186893 -329.60362 0 99100 -329.60362 -329.60362 0.0093509778 0.013605355 0.01186565 0.0025819282 -329.60362 0 99200 -329.60362 -329.60362 -8.8735383e-05 0.00010746767 0.00050999501 -0.00088366884 -329.60362 0 99214 -329.60362 -329.60362 0.00026180837 0.0002292351 0.00021564486 0.00034054515 -329.60362 0 Loop time of 0.960553 on 1 procs for 605 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 = -329.603008925 -329.603623917 -329.603623917 Force two-norm initial, final = 0.402368 6.17424e-07 Force max component initial, final = 0.388475 4.23178e-07 Final line search alpha, max atom move = 1 4.23178e-07 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79792 | 0.79792 | 0.79792 | 0.0 | 83.07 Neigh | 0.04737 | 0.04737 | 0.04737 | 0.0 | 4.93 Comm | 0.043704 | 0.043704 | 0.043704 | 0.0 | 4.55 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00060248 | 0.00060248 | 0.00060248 | 0.0 | 0.06 Other | | 0.07084 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14665 ave 14665 max 14665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14665 Ave neighs/atom = 126.422 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 : 99214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99214 -329.63691 -329.63691 -154.00927 24.570209 -27.852073 -458.74595 -329.63691 0 99300 -329.63824 -329.63824 -1.7696323 -4.6386549 12.024066 -12.694308 -329.63824 0 99400 -329.63825 -329.63825 -0.51916002 -0.2931547 -0.57654519 -0.68778015 -329.63825 0 99500 -329.63825 -329.63825 -0.11578132 -0.14238257 0.24711629 -0.45207769 -329.63825 0 99600 -329.63825 -329.63825 0.046309819 -0.016971918 0.044076301 0.11182507 -329.63825 0 99700 -329.63825 -329.63825 0.0034237883 0.0040493364 0.0052380985 0.00098393012 -329.63825 0 99800 -329.63825 -329.63825 0.00068406032 0.0027768806 -0.0055972327 0.0048725331 -329.63825 0 99900 -329.63825 -329.63825 0.01001141 0.011776453 0.007499159 0.010758616 -329.63825 0 100000 -329.63825 -329.63825 1.2244674e-08 -2.4703699e-06 2.5819719e-06 -7.4867946e-08 -329.63825 0 100100 -329.63825 -329.63825 3.2076709e-08 3.851258e-08 4.7654869e-08 1.0062679e-08 -329.63825 0 100156 -329.63825 -329.63825 -3.5675245e-09 -5.3322921e-09 3.3318029e-10 -5.7034615e-09 -329.63825 0 Loop time of 1.35672 on 1 procs for 942 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 = -329.63691246 -329.63824937 -329.63824937 Force two-norm initial, final = 0.590826 1.46542e-11 Force max component initial, final = 0.569997 7.08682e-12 Final line search alpha, max atom move = 1 7.08682e-12 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0918 | 1.0918 | 1.0918 | 0.0 | 80.47 Neigh | 0.037366 | 0.037366 | 0.037366 | 0.0 | 2.75 Comm | 0.053362 | 0.053362 | 0.053362 | 0.0 | 3.93 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.01 Modify | 0.00089097 | 0.00089097 | 0.00089097 | 0.0 | 0.07 Other | | 0.1732 | | | 12.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14652 ave 14652 max 14652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14652 Ave neighs/atom = 126.31 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 : 100156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100156 -329.68116 -329.68116 -196.3177 46.095867 -32.417894 -602.63106 -329.68116 0 100200 -329.68342 -329.68342 -25.838323 -18.070271 -46.871977 -12.572721 -329.68342 0 100300 -329.6835 -329.6835 -4.1052689 -3.9877276 -6.6730678 -1.6550113 -329.6835 0 100400 -329.6835 -329.6835 -0.55573268 -0.24511675 -0.75640326 -0.66567801 -329.6835 0 100500 -329.6835 -329.6835 -0.0035128091 -0.030456378 -0.29770004 0.31761799 -329.6835 0 100600 -329.6835 -329.6835 0.0047108795 0.025188629 -0.0095733986 -0.0014825924 -329.6835 0 100700 -329.6835 -329.6835 0.0059433994 0.007773695 0.005978184 0.0040783191 -329.6835 0 100796 -329.6835 -329.6835 0.00027807657 0.0011073899 -0.00039045648 0.00011729626 -329.6835 0 Loop time of 1.0777 on 1 procs for 640 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 = -329.681159762 -329.683503829 -329.683503829 Force two-norm initial, final = 0.77662 1.59167e-06 Force max component initial, final = 0.748665 1.37535e-06 Final line search alpha, max atom move = 1 1.37535e-06 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89862 | 0.89862 | 0.89862 | 0.0 | 83.38 Neigh | 0.028108 | 0.028108 | 0.028108 | 0.0 | 2.61 Comm | 0.044849 | 0.044849 | 0.044849 | 0.0 | 4.16 Output | 0.00010252 | 0.00010252 | 0.00010252 | 0.0 | 0.01 Modify | 0.00067234 | 0.00067234 | 0.00067234 | 0.0 | 0.06 Other | | 0.1053 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14659 ave 14659 max 14659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14659 Ave neighs/atom = 126.371 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 100796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100796 -329.73554 -329.73554 -243.59773 50.36205 -33.416651 -747.7386 -329.73554 0 100800 -329.73671 -329.73671 -637.09126 -1059.1127 -697.9284 -154.2327 -329.73671 0 100900 -329.7392 -329.7392 3.0934569 -7.4537547 6.6504055 10.08372 -329.7392 0 101000 -329.73921 -329.73921 1.9490749 2.9812031 1.4169576 1.449064 -329.73921 0 101100 -329.73921 -329.73921 0.015292423 -0.021349333 -0.04277545 0.11000205 -329.73921 0 101200 -329.73921 -329.73921 -0.12316468 -0.49446788 0.16527486 -0.040301015 -329.73921 0 101300 -329.73921 -329.73921 -0.085996897 -0.067241363 -0.13484921 -0.055900121 -329.73921 0 101400 -329.73921 -329.73921 -0.046267932 -0.032099208 0.052320155 -0.15902474 -329.73921 0 101500 -329.73921 -329.73921 -0.0025399674 -0.17595298 0.53053414 -0.36220106 -329.73921 0 101600 -329.73921 -329.73921 0.00022430803 -5.5555305e-05 0.00023389298 0.00049458642 -329.73921 0 101645 -329.73921 -329.73921 8.3541803e-05 0.00078831773 -0.00071865143 0.00018095911 -329.73921 0 Loop time of 1.06017 on 1 procs for 849 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 = -329.735537348 -329.739209487 -329.739209487 Force two-norm initial, final = 0.962155 1.34766e-06 Force max component initial, final = 0.928761 9.78812e-07 Final line search alpha, max atom move = 1 9.78812e-07 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92511 | 0.92511 | 0.92511 | 0.0 | 87.26 Neigh | 0.029721 | 0.029721 | 0.029721 | 0.0 | 2.80 Comm | 0.02215 | 0.02215 | 0.02215 | 0.0 | 2.09 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.02 Modify | 0.00088191 | 0.00088191 | 0.00088191 | 0.0 | 0.08 Other | | 0.08213 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 70 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 101645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101645 -329.80028 -329.80028 -295.0298 38.619412 -32.556832 -891.15198 -329.80028 0 101700 -329.80549 -329.80549 22.50766 28.299443 13.601098 25.622438 -329.80549 0 101800 -329.8056 -329.8056 0.67742671 -0.36057748 3.8507366 -1.457879 -329.8056 0 101900 -329.80561 -329.80561 -1.4215839 -2.7607656 -0.18993157 -1.3140545 -329.80561 0 102000 -329.80561 -329.80561 0.07281407 0.069586364 0.073749724 0.075106121 -329.80561 0 102078 -329.80561 -329.80561 0.0077909357 0.0052063518 0.0058336431 0.012332812 -329.80561 0 Loop time of 0.714851 on 1 procs for 433 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 = -329.800282649 -329.805605521 -329.805605521 Force two-norm initial, final = 1.14444 1.82508e-05 Force max component initial, final = 1.10663 1.53167e-05 Final line search alpha, max atom move = 1 1.53167e-05 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58295 | 0.58295 | 0.58295 | 0.0 | 81.55 Neigh | 0.030715 | 0.030715 | 0.030715 | 0.0 | 4.30 Comm | 0.04189 | 0.04189 | 0.04189 | 0.0 | 5.86 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.01 Modify | 0.00041246 | 0.00041246 | 0.00041246 | 0.0 | 0.06 Other | | 0.0588 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 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 : 102078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102078 -329.8759 -329.8759 -347.5813 12.797144 -32.435729 -1023.1053 -329.8759 0 102100 -329.88259 -329.88259 -1.7468554 1.7873679 -20.46098 13.433046 -329.88259 0 102200 -329.8831 -329.8831 2.8261336 7.6351835 4.1810606 -3.3378432 -329.8831 0 102300 -329.88311 -329.88311 -0.38020634 0.10088369 -0.20302005 -1.0384826 -329.88311 0 102400 -329.88311 -329.88311 0.5116645 0.68565347 0.25931736 0.59002268 -329.88311 0 102500 -329.88311 -329.88311 -0.32283348 -0.33836483 -0.31149502 -0.31864058 -329.88311 0 102600 -329.88311 -329.88311 4.7778084e-05 0.0014847068 0.00074306499 -0.0020844376 -329.88311 0 102700 -329.88311 -329.88311 0.00069304483 0.00061041846 0.0010200126 0.00044870346 -329.88311 0 102800 -329.88311 -329.88311 -2.4925941e-07 -1.1130279e-06 4.5390675e-07 -8.8657095e-08 -329.88311 0 102900 -329.88311 -329.88311 1.6145153e-08 4.39799e-08 -2.733756e-08 3.1793119e-08 -329.88311 0 102964 -329.88311 -329.88311 3.7974375e-09 9.6318425e-09 -2.1565917e-09 3.9170618e-09 -329.88311 0 Loop time of 0.889736 on 1 procs for 886 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 = -329.875899276 -329.883109515 -329.883109515 Force two-norm initial, final = 1.31265 1.53693e-11 Force max component initial, final = 1.27013 1.19516e-11 Final line search alpha, max atom move = 1 1.19516e-11 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72098 | 0.72098 | 0.72098 | 0.0 | 81.03 Neigh | 0.066624 | 0.066624 | 0.066624 | 0.0 | 7.49 Comm | 0.034321 | 0.034321 | 0.034321 | 0.0 | 3.86 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.02 Modify | 0.0008502 | 0.0008502 | 0.0008502 | 0.0 | 0.10 Other | | 0.06679 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 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 : 102964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102964 -329.96264 -329.96264 -393.55835 -20.950884 -32.546459 -1127.1777 -329.96264 0 103000 -329.97134 -329.97134 30.407434 44.345047 18.287725 28.589529 -329.97134 0 103100 -329.97172 -329.97172 -1.700962 -3.5971645 2.3476073 -3.853329 -329.97172 0 103200 -329.97173 -329.97173 -0.87481967 -0.51837112 -2.408866 0.30277807 -329.97173 0 103300 -329.97173 -329.97173 -1.4557742 -1.5856212 -0.22033819 -2.5613633 -329.97173 0 103400 -329.97173 -329.97173 0.87573771 -0.14473048 1.6697268 1.1022168 -329.97173 0 103500 -329.97173 -329.97173 0.024417825 -0.01900624 0.032383572 0.059876143 -329.97173 0 103600 -329.97173 -329.97173 0.047638784 0.13583193 0.0045209616 0.0025634574 -329.97173 0 103653 -329.97173 -329.97173 -0.014277023 -0.050380696 -0.0075480177 0.015097645 -329.97173 0 Loop time of 0.630801 on 1 procs for 689 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 = -329.962635142 -329.971729917 -329.971729917 Force two-norm initial, final = 1.44728 6.61819e-05 Force max component initial, final = 1.39886 6.24905e-05 Final line search alpha, max atom move = 1 6.24905e-05 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48323 | 0.48323 | 0.48323 | 0.0 | 76.61 Neigh | 0.035293 | 0.035293 | 0.035293 | 0.0 | 5.60 Comm | 0.028841 | 0.028841 | 0.028841 | 0.0 | 4.57 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.02 Modify | 0.00057936 | 0.00057936 | 0.00057936 | 0.0 | 0.09 Other | | 0.08273 | | | 13.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 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 : 103653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103653 -330.05943 -330.05943 -421.80395 -50.767616 -26.289916 -1188.3543 -330.05943 0 103700 -330.06983 -330.06983 15.562719 58.37549 -36.858495 25.171162 -330.06983 0 103800 -330.07006 -330.07006 -1.1576397 -2.83186 -3.1067315 2.4656726 -330.07006 0 103900 -330.07006 -330.07006 -0.87120278 -0.72998376 -0.87434013 -1.0092844 -330.07006 0 104000 -330.07006 -330.07006 -0.32022889 -0.26153874 -0.56829634 -0.1308516 -330.07006 0 104100 -330.07006 -330.07006 -1.9766662 -0.82443348 -2.8683959 -2.2371691 -330.07006 0 104200 -330.07006 -330.07006 -0.12349399 -0.1359076 -0.015343502 -0.21923086 -330.07006 0 104300 -330.07006 -330.07006 -0.041009458 -0.031174796 -0.11824049 0.026386916 -330.07006 0 104400 -330.07006 -330.07006 0.0015990817 0.0012049776 0.0019862715 0.0016059961 -330.07006 0 104500 -330.07006 -330.07006 5.112317e-06 8.6782136e-06 1.0347454e-05 -3.6887163e-06 -330.07006 0 104532 -330.07006 -330.07006 2.1144333e-07 3.4081136e-07 -1.227937e-08 3.0579801e-07 -330.07006 0 Loop time of 0.654209 on 1 procs for 879 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.059430668 -330.070064244 -330.070064244 Force two-norm initial, final = 1.52884 6.14279e-10 Force max component initial, final = 1.47424 4.22562e-10 Final line search alpha, max atom move = 1 4.22562e-10 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54497 | 0.54497 | 0.54497 | 0.0 | 83.30 Neigh | 0.025918 | 0.025918 | 0.025918 | 0.0 | 3.96 Comm | 0.020319 | 0.020319 | 0.020319 | 0.0 | 3.11 Output | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.02 Modify | 0.00077701 | 0.00077701 | 0.00077701 | 0.0 | 0.12 Other | | 0.06208 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 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 : 104532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104532 -330.16291 -330.16291 -426.30499 -71.677549 -6.466574 -1200.7709 -330.16291 0 104600 -330.17425 -330.17425 -4.4138427 1.8502686 -12.242994 -2.8488021 -330.17425 0 104700 -330.17443 -330.17443 -0.67069327 -3.980801 1.3904525 0.57826865 -330.17443 0 104800 -330.17444 -330.17444 -1.9547664 -2.929885 -2.5934347 -0.34097937 -330.17444 0 104900 -330.17444 -330.17444 -1.5403446 -1.4189272 -1.8806261 -1.3214803 -330.17444 0 105000 -330.17444 -330.17444 -0.077199631 0.0062753051 -0.22831385 -0.0095603536 -330.17444 0 105078 -330.17444 -330.17444 -0.0085534644 -0.011814898 -0.0061020941 -0.0077434011 -330.17444 0 Loop time of 0.553048 on 1 procs for 546 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 = -330.162905099 -330.174436914 -330.174436914 Force two-norm initial, final = 1.54834 2.4255e-05 Force max component initial, final = 1.48908 1.46432e-05 Final line search alpha, max atom move = 1 1.46432e-05 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45307 | 0.45307 | 0.45307 | 0.0 | 81.92 Neigh | 0.033616 | 0.033616 | 0.033616 | 0.0 | 6.08 Comm | 0.014203 | 0.014203 | 0.014203 | 0.0 | 2.57 Output | 9.1553e-05 | 9.1553e-05 | 9.1553e-05 | 0.0 | 0.02 Modify | 0.00052547 | 0.00052547 | 0.00052547 | 0.0 | 0.10 Other | | 0.05154 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 105078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105078 -330.26725 -330.26725 -409.36615 -93.64884 26.616975 -1161.0666 -330.26725 0 105100 -330.27807 -330.27807 103.82922 48.538125 90.339811 172.60974 -330.27807 0 105200 -330.2788 -330.2788 0.21360634 3.1287772 -1.078966 -1.4089921 -330.2788 0 105300 -330.27881 -330.27881 -0.47031776 0.34768828 0.25807814 -2.0167197 -330.27881 0 105400 -330.27881 -330.27881 -0.46139787 1.0864925 -2.1044608 -0.36622523 -330.27881 0 105500 -330.27881 -330.27881 -0.074463881 -0.0072721833 -0.11835534 -0.097764117 -330.27881 0 105600 -330.27881 -330.27881 0.009853232 0.046988066 -0.032885365 0.015456996 -330.27881 0 105700 -330.27881 -330.27881 0.0017844935 -0.011396641 0.01504812 0.0017020019 -330.27881 0 105800 -330.27881 -330.27881 -0.0058185009 -0.0063623163 -0.0050334217 -0.0060597646 -330.27881 0 105879 -330.27881 -330.27881 -1.1831492e-07 -4.3934621e-06 -5.5418792e-06 9.5803966e-06 -330.27881 0 Loop time of 0.96912 on 1 procs for 801 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 = -330.267248248 -330.27880892 -330.27880892 Force two-norm initial, final = 1.50192 1.48408e-08 Force max component initial, final = 1.43931 1.18796e-08 Final line search alpha, max atom move = 1 1.18796e-08 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7363 | 0.7363 | 0.7363 | 0.0 | 75.98 Neigh | 0.033789 | 0.033789 | 0.033789 | 0.0 | 3.49 Comm | 0.032141 | 0.032141 | 0.032141 | 0.0 | 3.32 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.02 Modify | 0.00071454 | 0.00071454 | 0.00071454 | 0.0 | 0.07 Other | | 0.166 | | | 17.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 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 : 105879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105879 -330.36492 -330.36492 -373.28247 -127.76467 66.23725 -1058.32 -330.36492 0 105900 -330.37461 -330.37461 -24.69869 -43.17079 -16.349686 -14.575593 -330.37461 0 106000 -330.37537 -330.37537 -4.7277324 -10.503807 -2.9408044 -0.73858545 -330.37537 0 106100 -330.37539 -330.37539 -0.44300652 0.6019462 1.0742574 -3.0052231 -330.37539 0 106200 -330.37539 -330.37539 0.21154452 0.084256265 0.26013195 0.29024533 -330.37539 0 106300 -330.37539 -330.37539 -0.0035980732 -0.018122431 0.12247769 -0.11514948 -330.37539 0 106400 -330.37539 -330.37539 -0.012094025 -0.036206493 -0.012833953 0.01275837 -330.37539 0 106403 -330.37539 -330.37539 -0.0024518895 -0.0012756448 -0.008713032 0.0026330085 -330.37539 0 Loop time of 0.934885 on 1 procs for 524 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 = -330.36492415 -330.375390145 -330.375390145 Force two-norm initial, final = 1.37823 1.40082e-05 Force max component initial, final = 1.3115 1.07927e-05 Final line search alpha, max atom move = 1 1.07927e-05 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76192 | 0.76192 | 0.76192 | 0.0 | 81.50 Neigh | 0.068518 | 0.068518 | 0.068518 | 0.0 | 7.33 Comm | 0.017101 | 0.017101 | 0.017101 | 0.0 | 1.83 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.01 Modify | 0.0006175 | 0.0006175 | 0.0006175 | 0.0 | 0.07 Other | | 0.08661 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 106403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106403 -330.44763 -330.44763 -310.05222 -167.56016 107.19005 -869.78655 -330.44763 0 106500 -330.45553 -330.45553 16.36762 15.3687 -16.754381 50.488541 -330.45553 0 106600 -330.45559 -330.45559 -4.4193532 -2.5351566 -4.983814 -5.7390891 -330.45559 0 106700 -330.4556 -330.4556 1.2033843 0.37594344 2.3526828 0.88152679 -330.4556 0 106800 -330.4556 -330.4556 3.0765377 2.7289045 1.4426781 5.0580304 -330.4556 0 106900 -330.4556 -330.4556 0.097901217 0.4195584 -0.075425221 -0.050429535 -330.4556 0 107000 -330.4556 -330.4556 0.11036038 0.019021139 0.41144742 -0.099387417 -330.4556 0 107100 -330.4556 -330.4556 0.041218845 0.045056165 0.043646166 0.034954202 -330.4556 0 107200 -330.4556 -330.4556 -0.0014846937 -0.0017392708 -0.0020008024 -0.000714008 -330.4556 0 107300 -330.4556 -330.4556 1.5929426e-05 -1.7923962e-05 3.1348338e-05 3.4363904e-05 -330.4556 0 107400 -330.4556 -330.4556 2.6429123e-07 3.369191e-07 3.3440011e-07 1.2155447e-07 -330.4556 0 107500 -330.4556 -330.4556 3.2793149e-08 4.0764805e-08 3.9860345e-08 1.7754296e-08 -330.4556 0 107546 -330.4556 -330.4556 -7.0465727e-10 -1.0402932e-09 -1.5490078e-09 4.7532921e-10 -330.4556 0 Loop time of 1.91607 on 1 procs for 1143 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 = -330.447631395 -330.455604048 -330.455604048 Force two-norm initial, final = 1.1517 5.59303e-12 Force max component initial, final = 1.07754 1.91808e-12 Final line search alpha, max atom move = 1 1.91808e-12 Iterations, force evaluations = 1143 2286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5642 | 1.5642 | 1.5642 | 0.0 | 81.63 Neigh | 0.089594 | 0.089594 | 0.089594 | 0.0 | 4.68 Comm | 0.048175 | 0.048175 | 0.048175 | 0.0 | 2.51 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.01 Modify | 0.0012631 | 0.0012631 | 0.0012631 | 0.0 | 0.07 Other | | 0.2126 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 Neighbor list builds = 140 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 : 107546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107546 -330.50772 -330.50772 -204.58927 -187.31151 147.817 -574.27329 -330.50772 0 107600 -330.51175 -330.51175 24.736519 25.866747 20.611966 27.730844 -330.51175 0 107700 -330.51185 -330.51185 -3.1481821 -9.596511 -0.19459035 0.34655515 -330.51185 0 107800 -330.51185 -330.51185 0.29431788 0.020557052 0.51246764 0.34992895 -330.51185 0 107900 -330.51185 -330.51185 -2.222328 -2.6473606 -1.2358272 -2.7837962 -330.51185 0 108000 -330.51185 -330.51185 0.0053649975 0.0072555683 -0.0014544651 0.010293889 -330.51185 0 108100 -330.51185 -330.51185 -0.0012991046 -0.0036803042 0.0018360593 -0.0020530689 -330.51185 0 108200 -330.51185 -330.51185 -8.3452627e-05 -7.3760871e-05 -8.9294943e-05 -8.7302067e-05 -330.51185 0 108300 -330.51185 -330.51185 -6.7709757e-09 7.0080445e-08 -1.1793865e-07 2.7545278e-08 -330.51185 0 108345 -330.51185 -330.51185 -2.6838856e-09 -2.9111527e-08 -1.2054985e-08 3.3114856e-08 -330.51185 0 Loop time of 1.26146 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 = -330.50771538 -330.511853321 -330.511853321 Force two-norm initial, final = 0.801253 5.79717e-11 Force max component initial, final = 0.711255 4.10233e-11 Final line search alpha, max atom move = 1 4.10233e-11 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.103 | 1.103 | 1.103 | 0.0 | 87.44 Neigh | 0.033511 | 0.033511 | 0.033511 | 0.0 | 2.66 Comm | 0.020004 | 0.020004 | 0.020004 | 0.0 | 1.59 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.01 Modify | 0.00077224 | 0.00077224 | 0.00077224 | 0.0 | 0.06 Other | | 0.104 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 90 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 108345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108345 -330.54064 -330.54064 -80.030972 -183.08531 184.08576 -241.09336 -330.54064 0 108400 -330.54151 -330.54151 -19.782518 -31.859233 -15.400533 -12.087789 -330.54151 0 108500 -330.54154 -330.54154 -0.79746569 -0.31634854 -0.87077441 -1.2052741 -330.54154 0 108600 -330.54154 -330.54154 -0.031281231 -0.0060465404 -0.46618058 0.37838343 -330.54154 0 108700 -330.54154 -330.54154 -0.049704857 -0.072870788 -0.10214777 0.025903988 -330.54154 0 108800 -330.54154 -330.54154 -0.27142181 -0.5744687 -0.019990722 -0.21980602 -330.54154 0 108900 -330.54154 -330.54154 -0.067339012 -0.11374702 -0.0071113854 -0.081158632 -330.54154 0 109000 -330.54154 -330.54154 -0.062776304 -0.041023826 -0.070910497 -0.076394588 -330.54154 0 109078 -330.54154 -330.54154 0.0012125653 -0.00095317348 -0.0035099034 0.0081007728 -330.54154 0 Loop time of 1.13249 on 1 procs for 733 steps with 116 atoms 48.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.540638601 -330.541536531 -330.541536531 Force two-norm initial, final = 0.449903 2.75782e-05 Force max component initial, final = 0.298544 1.00323e-05 Final line search alpha, max atom move = 1 1.00323e-05 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97472 | 0.97472 | 0.97472 | 0.0 | 86.07 Neigh | 0.057846 | 0.057846 | 0.057846 | 0.0 | 5.11 Comm | 0.032904 | 0.032904 | 0.032904 | 0.0 | 2.91 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.01 Modify | 0.00065708 | 0.00065708 | 0.00065708 | 0.0 | 0.06 Other | | 0.06624 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 68 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 : 109078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109078 -330.5475 -330.5475 -9.4265689 -201.69918 207.47628 -34.056808 -330.5475 0 109100 -330.54761 -330.54761 -3.0041834 7.197441 -6.7225999 -9.4873914 -330.54761 0 109200 -330.54761 -330.54761 0.066236176 0.21656378 0.069745105 -0.087600353 -330.54761 0 109300 -330.54761 -330.54761 0.28301865 0.00089820327 0.41382934 0.4343284 -330.54761 0 109400 -330.54761 -330.54761 0.70573821 1.3073836 0.47577103 0.33405999 -330.54761 0 109500 -330.54761 -330.54761 0.20017757 0.2362627 0.17918234 0.18508769 -330.54761 0 109600 -330.54761 -330.54761 -0.033450461 -0.047434455 -0.025029868 -0.02788706 -330.54761 0 109700 -330.54761 -330.54761 -0.01087577 -0.0047160323 -0.0033819557 -0.024529322 -330.54761 0 109800 -330.54761 -330.54761 8.0900147e-06 4.2240772e-05 -0.00010938275 9.1412026e-05 -330.54761 0 109801 -330.54761 -330.54761 -0.00013292313 -0.00020493149 -0.00011452698 -7.9310922e-05 -330.54761 0 Loop time of 1.02832 on 1 procs for 723 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 = -330.547500087 -330.547608192 -330.547608192 Force two-norm initial, final = 0.361378 6.97073e-07 Force max component initial, final = 0.256896 2.53812e-07 Final line search alpha, max atom move = 1 2.53812e-07 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89484 | 0.89484 | 0.89484 | 0.0 | 87.02 Neigh | 0.020524 | 0.020524 | 0.020524 | 0.0 | 2.00 Comm | 0.016441 | 0.016441 | 0.016441 | 0.0 | 1.60 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.02 Modify | 0.00071931 | 0.00071931 | 0.00071931 | 0.0 | 0.07 Other | | 0.09563 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 109801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109801 -330.53042 -330.53042 44.915311 9.5711205 -11.393131 136.56794 -330.53042 0 109900 -330.53065 -330.53065 1.6770946 2.329593 0.79042727 1.9112635 -330.53065 0 110000 -330.53065 -330.53065 0.89447262 0.64872886 0.99868168 1.0360073 -330.53065 0 110100 -330.53066 -330.53066 0.8828209 0.93802065 0.57049082 1.1399512 -330.53066 0 110200 -330.53066 -330.53066 -0.1738132 -0.21186816 0.18614906 -0.49572051 -330.53066 0 110300 -330.53066 -330.53066 -0.11397982 -0.14455925 -0.32461343 0.12723322 -330.53066 0 110400 -330.53066 -330.53066 0.18912562 0.11736218 0.10702269 0.34299198 -330.53066 0 110500 -330.53066 -330.53066 -0.0055416979 0.076133623 -0.025512883 -0.067245834 -330.53066 0 110600 -330.53066 -330.53066 -9.9026618e-05 -0.00038929682 6.2258583e-08 9.2154711e-05 -330.53066 0 110700 -330.53066 -330.53066 7.5305961e-06 2.3731657e-05 -8.5624938e-05 8.4485069e-05 -330.53066 0 110800 -330.53066 -330.53066 8.7219452e-08 -5.8225374e-07 -4.0691351e-07 1.2508256e-06 -330.53066 0 110836 -330.53066 -330.53066 5.4296523e-09 -1.9686865e-08 7.94917e-08 -4.3515878e-08 -330.53066 0 Loop time of 1.30973 on 1 procs for 1035 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 = -330.530424564 -330.530655898 -330.530655898 Force two-norm initial, final = 0.178829 1.32611e-10 Force max component initial, final = 0.169096 9.84336e-11 Final line search alpha, max atom move = 1 9.84336e-11 Iterations, force evaluations = 1035 2070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1568 | 1.1568 | 1.1568 | 0.0 | 88.32 Neigh | 0.015671 | 0.015671 | 0.015671 | 0.0 | 1.20 Comm | 0.024538 | 0.024538 | 0.024538 | 0.0 | 1.87 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.02 Modify | 0.0010788 | 0.0010788 | 0.0010788 | 0.0 | 0.08 Other | | 0.1115 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 110836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110836 -330.51282 -330.51282 85.362628 -209.51151 239.3439 226.2555 -330.51282 0 110900 -330.51343 -330.51343 1.0307142 0.94268741 -3.3118943 5.4613496 -330.51343 0 111000 -330.51344 -330.51344 -0.081344498 -0.65138554 -0.19526547 0.60261751 -330.51344 0 111100 -330.51344 -330.51344 -0.018111943 -0.053536708 -0.051071973 0.05027285 -330.51344 0 111200 -330.51344 -330.51344 -0.032036944 0.028047203 -0.023019381 -0.10113865 -330.51344 0 111300 -330.51344 -330.51344 -3.0547846e-06 5.4517816e-05 -9.7182106e-07 -6.2710348e-05 -330.51344 0 111400 -330.51344 -330.51344 -3.7161164e-06 -9.6192976e-06 -5.089233e-06 3.5601815e-06 -330.51344 0 111500 -330.51344 -330.51344 -5.2369818e-09 -2.5378913e-08 -9.3255776e-09 1.8993545e-08 -330.51344 0 111543 -330.51344 -330.51344 4.8308116e-09 4.3512156e-09 4.0168584e-09 6.1243609e-09 -330.51344 0 Loop time of 1.12044 on 1 procs for 707 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 = -330.512820624 -330.513437131 -330.513437131 Force two-norm initial, final = 0.491494 1.37453e-11 Force max component initial, final = 0.296362 7.58276e-12 Final line search alpha, max atom move = 1 7.58276e-12 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98887 | 0.98887 | 0.98887 | 0.0 | 88.26 Neigh | 0.0311 | 0.0311 | 0.0311 | 0.0 | 2.78 Comm | 0.016763 | 0.016763 | 0.016763 | 0.0 | 1.50 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00068688 | 0.00068688 | 0.00068688 | 0.0 | 0.06 Other | | 0.08288 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 111543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111543 -330.4809 -330.4809 138.5299 -212.54005 251.09199 377.03776 -330.4809 0 111600 -330.48226 -330.48226 12.007386 6.6389301 15.822492 13.560736 -330.48226 0 111700 -330.48229 -330.48229 0.40229516 -0.93703612 0.23660876 1.9073129 -330.48229 0 111800 -330.48229 -330.48229 0.18755858 0.56634292 0.12757167 -0.13123886 -330.48229 0 111900 -330.48229 -330.48229 -0.079448172 0.24342107 -0.62533488 0.1435693 -330.48229 0 112000 -330.48229 -330.48229 0.0021340433 0.0012694856 0.0034223825 0.0017102619 -330.48229 0 112100 -330.48229 -330.48229 -6.2513143e-06 -5.4568654e-06 -8.0456553e-07 -1.2492512e-05 -330.48229 0 112200 -330.48229 -330.48229 -6.7407123e-09 -1.0912263e-07 6.2517417e-08 2.6383075e-08 -330.48229 0 112300 -330.48229 -330.48229 -4.0322112e-09 7.0793874e-11 -1.0708796e-08 -1.4586311e-09 -330.48229 0 112400 -330.48229 -330.48229 5.77458e-10 8.4187279e-10 4.5376436e-10 4.3673685e-10 -330.48229 0 112418 -330.48229 -330.48229 9.3953313e-09 1.6134711e-08 2.1640906e-09 9.8871923e-09 -330.48229 0 Loop time of 1.05925 on 1 procs for 875 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 = -330.480898461 -330.482286796 -330.482286796 Force two-norm initial, final = 0.636285 2.3842e-11 Force max component initial, final = 0.466889 1.99885e-11 Final line search alpha, max atom move = 1 1.99885e-11 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8752 | 0.8752 | 0.8752 | 0.0 | 82.62 Neigh | 0.015317 | 0.015317 | 0.015317 | 0.0 | 1.45 Comm | 0.031353 | 0.031353 | 0.031353 | 0.0 | 2.96 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.00085807 | 0.00085807 | 0.00085807 | 0.0 | 0.08 Other | | 0.1364 | | | 12.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 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 : 112418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112418 -330.4418 -330.4418 154.78055 -202.06518 234.88996 431.51687 -330.4418 0 112500 -330.44349 -330.44349 -3.0215358 -8.1293471 -0.40543921 -0.52982101 -330.44349 0 112600 -330.44349 -330.44349 -0.14860885 -0.097184818 -0.56611436 0.21747262 -330.44349 0 112700 -330.44349 -330.44349 -0.063713459 0.016001829 -0.2787882 0.071645993 -330.44349 0 112800 -330.44349 -330.44349 -0.044846549 -0.10124826 0.029343717 -0.062635102 -330.44349 0 112900 -330.44349 -330.44349 -0.0015978691 -0.0013070187 -0.0020818126 -0.0014047759 -330.44349 0 112988 -330.44349 -330.44349 -5.3149738e-05 -1.3170297e-05 -6.1006834e-05 -8.5272083e-05 -330.44349 0 Loop time of 0.414981 on 1 procs for 570 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.441798836 -330.443493623 -330.443493623 Force two-norm initial, final = 0.678202 1.95051e-07 Force max component initial, final = 0.534401 1.05589e-07 Final line search alpha, max atom move = 1 1.05589e-07 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34962 | 0.34962 | 0.34962 | 0.0 | 84.25 Neigh | 0.013531 | 0.013531 | 0.013531 | 0.0 | 3.26 Comm | 0.01241 | 0.01241 | 0.01241 | 0.0 | 2.99 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.03 Modify | 0.00050068 | 0.00050068 | 0.00050068 | 0.0 | 0.12 Other | | 0.03881 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14820 ave 14820 max 14820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14820 Ave neighs/atom = 127.759 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 : 112988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112988 -330.4012 -330.4012 150.72814 -171.26569 203.03962 420.41051 -330.4012 0 113000 -330.40258 -330.40258 -19.735955 -24.288518 -12.01761 -22.901738 -330.40258 0 113100 -330.40275 -330.40275 1.0763222 1.3435424 -0.42802738 2.3134515 -330.40275 0 113200 -330.40275 -330.40275 0.77049275 0.76717236 1.1012179 0.44308804 -330.40275 0 113300 -330.40275 -330.40275 0.21038846 0.093857423 0.22571144 0.31159652 -330.40275 0 113400 -330.40275 -330.40275 -0.10040973 -0.081632712 -0.050351747 -0.16924474 -330.40275 0 113500 -330.40275 -330.40275 -0.055810098 -0.023472195 -0.097598843 -0.046359256 -330.40275 0 113600 -330.40275 -330.40275 -0.042067047 -0.053818114 -0.056371751 -0.016011277 -330.40275 0 113700 -330.40275 -330.40275 0.012666187 0.015456842 0.015988595 0.0065531237 -330.40275 0 113800 -330.40275 -330.40275 3.280037e-05 -3.8556733e-05 9.6235859e-05 4.0721984e-05 -330.40275 0 113900 -330.40275 -330.40275 -5.0528446e-09 2.9934254e-08 1.3214589e-08 -5.8307377e-08 -330.40275 0 113943 -330.40275 -330.40275 3.1123175e-08 2.8072934e-08 3.3395557e-08 3.1901035e-08 -330.40275 0 Loop time of 0.852563 on 1 procs for 955 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 = -330.401195586 -330.40275046 -330.40275046 Force two-norm initial, final = 0.63642 7.87769e-11 Force max component initial, final = 0.520701 4.13613e-11 Final line search alpha, max atom move = 1 4.13613e-11 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70887 | 0.70887 | 0.70887 | 0.0 | 83.15 Neigh | 0.019836 | 0.019836 | 0.019836 | 0.0 | 2.33 Comm | 0.038405 | 0.038405 | 0.038405 | 0.0 | 4.50 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.02 Modify | 0.00086641 | 0.00086641 | 0.00086641 | 0.0 | 0.10 Other | | 0.08439 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 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 : 113943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113943 -330.36366 -330.36366 138.78785 -114.28421 163.79342 366.85434 -330.36366 0 114000 -330.36481 -330.36481 2.9280516 2.1884841 3.6322262 2.9634443 -330.36481 0 114100 -330.36483 -330.36483 0.15106772 -0.035842161 0.5670406 -0.077995272 -330.36483 0 114200 -330.36483 -330.36483 1.0868583 1.1783337 2.0275208 0.05472032 -330.36483 0 114300 -330.36483 -330.36483 -0.21524896 0.10788903 -0.01849045 -0.73514546 -330.36483 0 114400 -330.36483 -330.36483 0.0037391278 0.018761671 -0.043990684 0.036446396 -330.36483 0 114500 -330.36483 -330.36483 -0.00016969311 -0.0033757286 0.00019627657 0.0026703727 -330.36483 0 114600 -330.36483 -330.36483 -4.9352116e-05 -4.4590472e-05 -5.7854213e-05 -4.5611664e-05 -330.36483 0 114700 -330.36483 -330.36483 -3.6433911e-08 -2.2453443e-07 1.078955e-07 7.3371954e-09 -330.36483 0 114784 -330.36483 -330.36483 -7.9477442e-09 4.8686443e-08 1.9421636e-08 -9.1951311e-08 -330.36483 0 Loop time of 1.33735 on 1 procs for 841 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 = -330.36365955 -330.36483146 -330.36483146 Force two-norm initial, final = 0.536114 1.33523e-10 Force max component initial, final = 0.454415 1.13888e-10 Final line search alpha, max atom move = 1 1.13888e-10 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.123 | 1.123 | 1.123 | 0.0 | 83.97 Neigh | 0.029951 | 0.029951 | 0.029951 | 0.0 | 2.24 Comm | 0.037203 | 0.037203 | 0.037203 | 0.0 | 2.78 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.00087619 | 0.00087619 | 0.00087619 | 0.0 | 0.07 Other | | 0.1462 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 114784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114784 -330.33296 -330.33296 121.87762 -40.112047 120.7425 285.0024 -330.33296 0 114800 -330.33361 -330.33361 -41.570943 -35.849824 -4.4474047 -84.415602 -330.33361 0 114900 -330.33368 -330.33368 0.10632777 0.23071363 0.069399197 0.018870493 -330.33368 0 115000 -330.33368 -330.33368 -0.15625656 -0.55680156 0.18391967 -0.095887776 -330.33368 0 115100 -330.33368 -330.33368 0.0406691 0.047863588 -0.0435802 0.11772391 -330.33368 0 115200 -330.33368 -330.33368 0.17417137 0.058918487 0.067222444 0.39637318 -330.33368 0 115300 -330.33368 -330.33368 -0.010158526 -0.050204353 0.016129194 0.0035995826 -330.33368 0 115346 -330.33368 -330.33368 -0.0065154468 -0.031824177 -0.0040262245 0.016304061 -330.33368 0 Loop time of 0.956893 on 1 procs for 562 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 = -330.332961376 -330.33368147 -330.33368147 Force two-norm initial, final = 0.40223 4.8081e-05 Force max component initial, final = 0.353061 3.94301e-05 Final line search alpha, max atom move = 1 3.94301e-05 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7992 | 0.7992 | 0.7992 | 0.0 | 83.52 Neigh | 0.02018 | 0.02018 | 0.02018 | 0.0 | 2.11 Comm | 0.030565 | 0.030565 | 0.030565 | 0.0 | 3.19 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.0006032 | 0.0006032 | 0.0006032 | 0.0 | 0.06 Other | | 0.1062 | | | 11.10 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: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 115346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115346 -330.31187 -330.31187 88.357072 12.959953 73.330887 178.78038 -330.31187 0 115400 -330.31218 -330.31218 -2.7256243 -4.5231034 -4.8645963 1.2108269 -330.31218 0 115500 -330.31218 -330.31218 -0.065602642 -0.051025339 -0.06741823 -0.078364356 -330.31218 0 115600 -330.31218 -330.31218 -0.046489553 -0.0069954012 -0.083383408 -0.049089852 -330.31218 0 115700 -330.31218 -330.31218 -0.044945376 -0.051736845 -0.046692125 -0.036407159 -330.31218 0 115800 -330.31218 -330.31218 0.00029031568 0.00026323333 0.00032735766 0.00028035606 -330.31218 0 115900 -330.31218 -330.31218 9.5058252e-06 7.8394549e-06 9.7081749e-06 1.0969846e-05 -330.31218 0 115989 -330.31218 -330.31218 4.3984886e-09 1.1553273e-08 3.1012589e-09 -1.4590659e-09 -330.31218 0 Loop time of 0.684047 on 1 procs for 643 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 = -330.311874834 -330.31218342 -330.31218342 Force two-norm initial, final = 0.250829 1.99221e-11 Force max component initial, final = 0.221494 1.43145e-11 Final line search alpha, max atom move = 1 1.43145e-11 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56558 | 0.56558 | 0.56558 | 0.0 | 82.68 Neigh | 0.025872 | 0.025872 | 0.025872 | 0.0 | 3.78 Comm | 0.016396 | 0.016396 | 0.016396 | 0.0 | 2.40 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00073409 | 0.00073409 | 0.00073409 | 0.0 | 0.11 Other | | 0.07534 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 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 : 115989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115989 -330.30178 -330.30178 28.214318 12.150258 21.156998 51.335698 -330.30178 0 116000 -330.30182 -330.30182 -10.693232 -13.862706 -7.1330281 -11.083961 -330.30182 0 116100 -330.30182 -330.30182 -0.27531867 -0.15352655 -0.22469901 -0.44773044 -330.30182 0 116200 -330.30182 -330.30182 -0.050857041 -0.096611488 0.15319355 -0.20915318 -330.30182 0 116300 -330.30182 -330.30182 -0.022632585 -0.025222261 0.0040788764 -0.046754369 -330.30182 0 116400 -330.30182 -330.30182 0.014935761 -0.0046054274 -0.021356841 0.07076955 -330.30182 0 116500 -330.30182 -330.30182 -4.5497246e-07 8.0205042e-06 -1.1698527e-05 2.3131054e-06 -330.30182 0 116600 -330.30182 -330.30182 -5.252318e-08 -5.2049026e-08 -5.0335604e-08 -5.5184908e-08 -330.30182 0 116669 -330.30182 -330.30182 3.7556303e-09 2.996979e-10 8.5928368e-09 2.3743561e-09 -330.30182 0 Loop time of 1.09259 on 1 procs for 680 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 = -330.301776779 -330.301824639 -330.301824639 Force two-norm initial, final = 0.076384 1.11102e-11 Force max component initial, final = 0.0636051 1.06468e-11 Final line search alpha, max atom move = 1 1.06468e-11 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9747 | 0.9747 | 0.9747 | 0.0 | 89.21 Neigh | 0.0061915 | 0.0061915 | 0.0061915 | 0.0 | 0.57 Comm | 0.02854 | 0.02854 | 0.02854 | 0.0 | 2.61 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.00072408 | 0.00072408 | 0.00072408 | 0.0 | 0.07 Other | | 0.08227 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 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 : 116669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116669 -330.30298 -330.30298 -46.271985 -22.027253 -32.66132 -84.127381 -330.30298 0 116700 -330.30302 -330.30302 4.0286604 4.3285548 4.7418537 3.0155726 -330.30302 0 116800 -330.30303 -330.30303 -0.097131585 0.6029001 -0.66486221 -0.22943265 -330.30303 0 116900 -330.30303 -330.30303 -0.12121181 -0.21891054 -0.1327579 -0.011966994 -330.30303 0 117000 -330.30303 -330.30303 -0.056971589 -0.04050963 -0.050404807 -0.08000033 -330.30303 0 117100 -330.30303 -330.30303 0.0075736847 0.0077821606 0.0059236605 0.0090152332 -330.30303 0 117200 -330.30303 -330.30303 0.00047087058 0.00048118162 0.00046649246 0.00046493768 -330.30303 0 117300 -330.30303 -330.30303 -1.2256986e-06 -6.0705267e-07 -2.8022169e-06 -2.6782619e-07 -330.30303 0 117384 -330.30303 -330.30303 2.2150786e-08 2.185676e-08 2.260158e-08 2.199402e-08 -330.30303 0 Loop time of 1.11354 on 1 procs for 715 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 = -330.302977096 -330.303029137 -330.303029137 Force two-norm initial, final = 0.118092 5.65316e-11 Force max component initial, final = 0.104236 2.80027e-11 Final line search alpha, max atom move = 1 2.80027e-11 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93018 | 0.93018 | 0.93018 | 0.0 | 83.53 Neigh | 0.041795 | 0.041795 | 0.041795 | 0.0 | 3.75 Comm | 0.037835 | 0.037835 | 0.037835 | 0.0 | 3.40 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.01 Modify | 0.00068665 | 0.00068665 | 0.00068665 | 0.0 | 0.06 Other | | 0.1029 | | | 9.24 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: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 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 : 117384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117384 -330.31531 -330.31531 -109.03907 -34.025664 -83.439685 -209.65186 -330.31531 0 117400 -330.3156 -330.3156 30.55507 17.021248 47.241722 27.402241 -330.3156 0 117500 -330.31564 -330.31564 0.57119971 0.41672257 0.8542975 0.44257904 -330.31564 0 117600 -330.31564 -330.31564 0.12107805 -0.25241367 0.42223269 0.19341513 -330.31564 0 117700 -330.31564 -330.31564 0.20097403 0.52138965 -0.22422514 0.30575758 -330.31564 0 117800 -330.31564 -330.31564 -0.42055755 -0.6278059 -0.48233879 -0.15152797 -330.31564 0 117900 -330.31564 -330.31564 -0.016503797 -0.013830547 -0.01913579 -0.016545054 -330.31564 0 118000 -330.31564 -330.31564 0.0010085782 0.0029919845 -0.0028067843 0.0028405344 -330.31564 0 118100 -330.31564 -330.31564 6.6072176e-05 -0.00049726708 3.8712644e-05 0.00065677096 -330.31564 0 118180 -330.31564 -330.31564 -8.5705782e-05 -7.3944029e-05 -9.6551249e-05 -8.6622067e-05 -330.31564 0 Loop time of 0.688963 on 1 procs for 796 steps with 116 atoms 83.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.315313001 -330.315640362 -330.315640362 Force two-norm initial, final = 0.290977 1.85229e-07 Force max component initial, final = 0.259755 1.19613e-07 Final line search alpha, max atom move = 1 1.19613e-07 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59143 | 0.59143 | 0.59143 | 0.0 | 85.84 Neigh | 0.011872 | 0.011872 | 0.011872 | 0.0 | 1.72 Comm | 0.016901 | 0.016901 | 0.016901 | 0.0 | 2.45 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00070286 | 0.00070286 | 0.00070286 | 0.0 | 0.10 Other | | 0.06792 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 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 : 118180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118180 -330.33785 -330.33785 -145.81249 5.66283 -128.34606 -314.75424 -330.33785 0 118200 -330.33854 -330.33854 -24.220953 -17.503455 -16.994986 -38.164418 -330.33854 0 118300 -330.33862 -330.33862 -1.2564491 0.31406355 3.8499372 -7.9333481 -330.33862 0 118400 -330.33862 -330.33862 -0.59505101 -0.80654578 -0.86079173 -0.11781551 -330.33862 0 118500 -330.33862 -330.33862 0.061770458 -0.026056658 -0.10901564 0.32038368 -330.33862 0 118600 -330.33862 -330.33862 0.022669204 0.027990496 -0.015155719 0.055172835 -330.33862 0 118700 -330.33862 -330.33862 0.0015067354 -0.0025440976 0.0015874864 0.0054768173 -330.33862 0 118800 -330.33862 -330.33862 1.9305029e-05 6.1767787e-05 3.1312211e-05 -3.5164911e-05 -330.33862 0 118900 -330.33862 -330.33862 -1.9796518e-07 -4.6503817e-07 -2.2650105e-07 9.7643688e-08 -330.33862 0 118967 -330.33862 -330.33862 3.8716258e-08 5.0919807e-08 2.1595014e-08 4.3633953e-08 -330.33862 0 Loop time of 0.986595 on 1 procs for 787 steps with 116 atoms 59.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.337848364 -330.338617953 -330.338617953 Force two-norm initial, final = 0.434123 8.83252e-11 Force max component initial, final = 0.389939 6.30719e-11 Final line search alpha, max atom move = 1 6.30719e-11 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84123 | 0.84123 | 0.84123 | 0.0 | 85.27 Neigh | 0.019436 | 0.019436 | 0.019436 | 0.0 | 1.97 Comm | 0.029463 | 0.029463 | 0.029463 | 0.0 | 2.99 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00073671 | 0.00073671 | 0.00073671 | 0.0 | 0.07 Other | | 0.0956 | | | 9.69 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: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 57 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 118967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118967 -330.36841 -330.36841 -165.26752 72.372462 -168.21324 -399.96179 -330.36841 0 119000 -330.3696 -330.3696 -8.3984809 -4.7283842 -11.561776 -8.9052823 -330.3696 0 119100 -330.36969 -330.36969 3.5340618 0.79365684 6.0196111 3.7889176 -330.36969 0 119200 -330.36969 -330.36969 0.1947433 0.099569387 0.15098877 0.33367173 -330.36969 0 119300 -330.36969 -330.36969 0.050701008 0.036247604 0.072022944 0.043832474 -330.36969 0 119400 -330.36969 -330.36969 -0.060448356 -0.072547529 -0.054465213 -0.054332327 -330.36969 0 119500 -330.36969 -330.36969 0.00014409742 0.00015533816 0.0001499579 0.00012699619 -330.36969 0 119600 -330.36969 -330.36969 -3.1139207e-07 -2.6572193e-07 -5.2838218e-07 -1.400721e-07 -330.36969 0 119675 -330.36969 -330.36969 4.9010802e-08 7.9943415e-08 7.6468659e-08 -9.3796682e-09 -330.36969 0 Loop time of 0.550233 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 = -330.368410501 -330.36969465 -330.36969465 Force two-norm initial, final = 0.561038 1.78557e-10 Force max component initial, final = 0.495439 9.89994e-11 Final line search alpha, max atom move = 1 9.89994e-11 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45864 | 0.45864 | 0.45864 | 0.0 | 83.35 Neigh | 0.023055 | 0.023055 | 0.023055 | 0.0 | 4.19 Comm | 0.01651 | 0.01651 | 0.01651 | 0.0 | 3.00 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00063944 | 0.00063944 | 0.00063944 | 0.0 | 0.12 Other | | 0.05127 | | | 9.32 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: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 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 : 119675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119675 -330.40389 -330.40389 -180.67411 127.17989 -204.83345 -464.36878 -330.40389 0 119700 -330.40548 -330.40548 -36.307782 -41.367064 -53.442886 -14.113397 -330.40548 0 119800 -330.40566 -330.40566 -1.6434354 4.6502406 -0.50856765 -9.0719792 -330.40566 0 119900 -330.40567 -330.40567 -1.4102327 -0.81784242 -1.9267085 -1.4861472 -330.40567 0 120000 -330.40568 -330.40568 -0.68099248 -1.3009945 -0.30458174 -0.43740115 -330.40568 0 120100 -330.40568 -330.40568 0.15209972 0.15519986 0.15706134 0.14403796 -330.40568 0 120200 -330.40568 -330.40568 -0.0031066959 -0.0075651988 0.0011189637 -0.0028738526 -330.40568 0 120300 -330.40568 -330.40568 -0.00010273959 2.2380983e-05 0.00044737834 -0.0007779781 -330.40568 0 120400 -330.40568 -330.40568 -9.923628e-07 -2.7846409e-06 -2.7589714e-06 2.5665239e-06 -330.40568 0 120500 -330.40568 -330.40568 4.5543386e-09 9.1961315e-09 6.3244266e-09 -1.8575423e-09 -330.40568 0 120547 -330.40568 -330.40568 5.7801758e-09 1.0383201e-08 -1.6531958e-10 7.1226466e-09 -330.40568 0 Loop time of 0.943732 on 1 procs for 872 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 = -330.403890259 -330.405676136 -330.405676136 Force two-norm initial, final = 0.665989 1.56924e-11 Force max component initial, final = 0.575142 1.28552e-11 Final line search alpha, max atom move = 1 1.28552e-11 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80183 | 0.80183 | 0.80183 | 0.0 | 84.96 Neigh | 0.056802 | 0.056802 | 0.056802 | 0.0 | 6.02 Comm | 0.022545 | 0.022545 | 0.022545 | 0.0 | 2.39 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.00081491 | 0.00081491 | 0.00081491 | 0.0 | 0.09 Other | | 0.06157 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14789 ave 14789 max 14789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14789 Ave neighs/atom = 127.491 Neighbor list builds = 146 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 : 120547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120547 -330.44048 -330.44048 -189.2294 160.49216 -236.59108 -491.58927 -330.44048 0 120600 -330.44244 -330.44244 -25.351348 13.898275 -40.343153 -49.609166 -330.44244 0 120700 -330.44256 -330.44256 -32.054948 -40.675165 -31.623939 -23.86574 -330.44256 0 120800 -330.44256 -330.44256 -0.27490731 -0.39425654 -0.16672637 -0.26373902 -330.44256 0 120900 -330.44256 -330.44256 0.0044842405 -0.077213011 0.26622426 -0.17555853 -330.44256 0 121000 -330.44256 -330.44256 9.6332369e-05 -0.0018155881 0.0012199418 0.00088464342 -330.44256 0 121100 -330.44256 -330.44256 3.32249e-06 -5.232126e-05 4.8639094e-05 1.3649636e-05 -330.44256 0 121200 -330.44256 -330.44256 2.6147884e-07 4.5877786e-07 -5.2858877e-08 3.7851754e-07 -330.44256 0 121281 -330.44256 -330.44256 -4.6026041e-09 -3.4980042e-09 -1.8206042e-09 -8.4892038e-09 -330.44256 0 Loop time of 0.825 on 1 procs for 734 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 = -330.440476806 -330.442561867 -330.442561867 Force two-norm initial, final = 0.722443 1.60186e-11 Force max component initial, final = 0.608764 1.05144e-11 Final line search alpha, max atom move = 1 1.05144e-11 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71873 | 0.71873 | 0.71873 | 0.0 | 87.12 Neigh | 0.033515 | 0.033515 | 0.033515 | 0.0 | 4.06 Comm | 0.018235 | 0.018235 | 0.018235 | 0.0 | 2.21 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.02 Modify | 0.00066042 | 0.00066042 | 0.00066042 | 0.0 | 0.08 Other | | 0.0537 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 92 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 121281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121281 -330.47311 -330.47311 -175.20148 182.87518 -257.71213 -450.76748 -330.47311 0 121300 -330.47463 -330.47463 33.375166 -24.331897 80.113826 44.343568 -330.47463 0 121400 -330.47498 -330.47498 4.9739111 -0.10286772 8.7018184 6.3227825 -330.47498 0 121500 -330.475 -330.475 -0.56830264 -0.61168962 -0.52770869 -0.56550961 -330.475 0 121600 -330.475 -330.475 0.021856154 0.061159985 0.018100395 -0.013691917 -330.475 0 121670 -330.475 -330.475 0.00073603031 0.0008166265 0.00062404936 0.00076741506 -330.475 0 Loop time of 0.567453 on 1 procs for 389 steps with 116 atoms 57.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.473105785 -330.47499686 -330.47499686 Force two-norm initial, final = 0.697626 1.78686e-06 Force max component initial, final = 0.558122 1.0106e-06 Final line search alpha, max atom move = 1 1.0106e-06 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38036 | 0.38036 | 0.38036 | 0.0 | 67.03 Neigh | 0.072105 | 0.072105 | 0.072105 | 0.0 | 12.71 Comm | 0.010903 | 0.010903 | 0.010903 | 0.0 | 1.92 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.01 Modify | 0.00037956 | 0.00037956 | 0.00037956 | 0.0 | 0.07 Other | | 0.1036 | | | 18.26 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: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 121670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121670 -330.49488 -330.49488 -121.81728 202.83305 -259.44257 -308.84233 -330.49488 0 121700 -330.49586 -330.49586 1.0954599 -11.883543 6.3635967 8.8063259 -330.49586 0 121800 -330.49595 -330.49595 -0.60238043 0.17687256 -0.66120862 -1.3228052 -330.49595 0 121900 -330.49595 -330.49595 0.45197709 1.5597376 -0.18466904 -0.019137243 -330.49595 0 122000 -330.49595 -330.49595 -0.33644716 -0.62586285 -0.15294621 -0.23053244 -330.49595 0 122100 -330.49595 -330.49595 0.0018417231 0.0028100976 0.00038405147 0.0023310201 -330.49595 0 122200 -330.49595 -330.49595 0.00042776355 0.00081629908 0.00084105545 -0.00037406388 -330.49595 0 122300 -330.49595 -330.49595 -4.825094e-06 3.7160307e-05 1.1074765e-05 -6.2710353e-05 -330.49595 0 122400 -330.49595 -330.49595 1.1718662e-07 -8.9727331e-08 4.5631869e-07 -1.5031483e-08 -330.49595 0 122434 -330.49595 -330.49595 2.1122862e-08 4.5462629e-09 1.6211097e-08 4.2611225e-08 -330.49595 0 Loop time of 0.708319 on 1 procs for 764 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 = -330.494878904 -330.495947855 -330.495947855 Force two-norm initial, final = 0.568916 7.59419e-11 Force max component initial, final = 0.382336 5.27576e-11 Final line search alpha, max atom move = 1 5.27576e-11 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61044 | 0.61044 | 0.61044 | 0.0 | 86.18 Neigh | 0.026252 | 0.026252 | 0.026252 | 0.0 | 3.71 Comm | 0.017739 | 0.017739 | 0.017739 | 0.0 | 2.50 Output | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 0.02 Modify | 0.00067973 | 0.00067973 | 0.00067973 | 0.0 | 0.10 Other | | 0.05306 | | | 7.49 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: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 122434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122434 -330.49798 -330.49798 -23.868424 220.45392 -235.19444 -56.864754 -330.49798 0 122500 -330.49819 -330.49819 14.579379 14.189641 13.403388 16.145108 -330.49819 0 122600 -330.4982 -330.4982 -2.3863807 -0.10408826 -4.2484024 -2.8066515 -330.4982 0 122700 -330.4982 -330.4982 -0.48959025 -1.1146253 -0.15056572 -0.20357977 -330.4982 0 122800 -330.4982 -330.4982 -0.51123835 -0.79127251 -0.0096088355 -0.73283371 -330.4982 0 122900 -330.4982 -330.4982 -0.064752661 -0.0058268262 -0.086185751 -0.10224541 -330.4982 0 123000 -330.4982 -330.4982 0.00025329039 0.00018440249 0.00020091426 0.00037455442 -330.4982 0 123043 -330.4982 -330.4982 0.00012027248 6.4401559e-05 -4.3441552e-05 0.00033985744 -330.4982 0 Loop time of 0.607839 on 1 procs for 609 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 = -330.49797648 -330.498197633 -330.498197633 Force two-norm initial, final = 0.406931 4.66002e-07 Force max component initial, final = 0.291129 4.20693e-07 Final line search alpha, max atom move = 1 4.20693e-07 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51918 | 0.51918 | 0.51918 | 0.0 | 85.41 Neigh | 0.015078 | 0.015078 | 0.015078 | 0.0 | 2.48 Comm | 0.014462 | 0.014462 | 0.014462 | 0.0 | 2.38 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.02 Modify | 0.00059104 | 0.00059104 | 0.00059104 | 0.0 | 0.10 Other | | 0.0584 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 123043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123043 -330.47603 -330.47603 118.98262 254.88988 -202.04045 304.09843 -330.47603 0 123100 -330.47697 -330.47697 10.390361 9.0200541 18.240638 3.9103912 -330.47697 0 123200 -330.477 -330.477 1.4055957 0.19945448 0.18771232 3.8296202 -330.477 0 123300 -330.47701 -330.47701 -0.25102179 0.035037387 -0.21822019 -0.56988256 -330.47701 0 123400 -330.47701 -330.47701 -0.1815481 0.26366234 -0.13761996 -0.67068667 -330.47701 0 123500 -330.47701 -330.47701 0.015516039 0.017323514 0.094657062 -0.065432459 -330.47701 0 123600 -330.47701 -330.47701 -0.00018065087 -0.00020760411 0.00054552515 -0.00087987364 -330.47701 0 123700 -330.47701 -330.47701 -6.1371742e-07 1.0337073e-07 -3.7913195e-06 1.8467965e-06 -330.47701 0 123800 -330.47701 -330.47701 -5.1205106e-07 -2.0001739e-07 -7.6313314e-07 -5.7300263e-07 -330.47701 0 123824 -330.47701 -330.47701 -8.7945171e-09 9.3955938e-08 -8.3942244e-08 -3.6397246e-08 -330.47701 0 Loop time of 0.810769 on 1 procs for 781 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 = -330.476032206 -330.477006165 -330.477006165 Force two-norm initial, final = 0.561723 1.67134e-10 Force max component initial, final = 0.376411 1.16283e-10 Final line search alpha, max atom move = 1 1.16283e-10 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69318 | 0.69318 | 0.69318 | 0.0 | 85.50 Neigh | 0.026622 | 0.026622 | 0.026622 | 0.0 | 3.28 Comm | 0.018527 | 0.018527 | 0.018527 | 0.0 | 2.29 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00074744 | 0.00074744 | 0.00074744 | 0.0 | 0.09 Other | | 0.07155 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 123824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123824 -330.42379 -330.42379 339.46594 326.86856 -163.40554 854.93481 -330.42379 0 123900 -330.4293 -330.4293 -4.6658996 -3.1399555 -16.532642 5.6748988 -330.4293 0 124000 -330.42936 -330.42936 -0.53670155 0.43887628 -1.0871423 -0.96183861 -330.42936 0 124100 -330.42936 -330.42936 -0.97920339 -2.8482596 0.021367107 -0.11071768 -330.42936 0 124200 -330.42936 -330.42936 0.0048924173 0.069204802 -0.030692244 -0.023835307 -330.42936 0 124300 -330.42936 -330.42936 0.00034010266 -7.2808357e-05 0.00098429278 0.00010882356 -330.42936 0 124400 -330.42936 -330.42936 1.02321e-06 -1.2117109e-07 1.336444e-05 -1.0173639e-05 -330.42936 0 124434 -330.42936 -330.42936 1.2965604e-05 1.504631e-05 6.2709337e-06 1.7579567e-05 -330.42936 0 Loop time of 0.679348 on 1 procs for 610 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 = -330.423791101 -330.429364648 -330.429364648 Force two-norm initial, final = 1.18855 3.00549e-08 Force max component initial, final = 1.05834 2.17566e-08 Final line search alpha, max atom move = 1 2.17566e-08 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51476 | 0.51476 | 0.51476 | 0.0 | 75.77 Neigh | 0.046661 | 0.046661 | 0.046661 | 0.0 | 6.87 Comm | 0.042059 | 0.042059 | 0.042059 | 0.0 | 6.19 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00065255 | 0.00065255 | 0.00065255 | 0.0 | 0.10 Other | | 0.0751 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14789 ave 14789 max 14789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14789 Ave neighs/atom = 127.491 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 : 124434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124434 -330.34751 -330.34751 467.32586 299.4752 -117.80903 1220.3114 -330.34751 0 124500 -330.35777 -330.35777 -6.3277085 5.6100985 -5.0114843 -19.58174 -330.35777 0 124600 -330.35786 -330.35786 2.9096872 2.5552851 2.010638 4.1631385 -330.35786 0 124700 -330.35787 -330.35787 1.7550236 1.143725 0.036153392 4.0851924 -330.35787 0 124800 -330.35787 -330.35787 1.904467 2.2395422 2.0830523 1.3908066 -330.35787 0 124900 -330.35787 -330.35787 0.086847568 0.12965847 0.26887366 -0.13798943 -330.35787 0 124969 -330.35787 -330.35787 -0.007213188 -0.028548606 0.021135272 -0.01422623 -330.35787 0 Loop time of 0.487227 on 1 procs for 535 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.347511358 -330.35786893 -330.35786893 Force two-norm initial, final = 1.61916 6.72381e-05 Force max component initial, final = 1.51102 3.53634e-05 Final line search alpha, max atom move = 1 3.53634e-05 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38015 | 0.38015 | 0.38015 | 0.0 | 78.02 Neigh | 0.04542 | 0.04542 | 0.04542 | 0.0 | 9.32 Comm | 0.016176 | 0.016176 | 0.016176 | 0.0 | 3.32 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.03 Modify | 0.00055575 | 0.00055575 | 0.00055575 | 0.0 | 0.11 Other | | 0.04481 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 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 : 124969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124969 -330.2569 -330.2569 515.84817 221.82445 -71.755039 1397.4751 -330.2569 0 125000 -330.26929 -330.26929 30.931419 49.575539 63.548161 -20.329442 -330.26929 0 125100 -330.26989 -330.26989 5.042211 -9.8379609 20.357176 4.6074181 -330.26989 0 125200 -330.26991 -330.26991 2.9907312 11.665609 -9.3619662 6.6685504 -330.26991 0 125300 -330.26992 -330.26992 -1.0014821 -1.0955421 -0.60408394 -1.3048202 -330.26992 0 125400 -330.26992 -330.26992 -0.15526268 -0.076374624 -0.14619785 -0.24321557 -330.26992 0 125500 -330.26992 -330.26992 0.014894108 0.019285285 0.014909115 0.010487925 -330.26992 0 125600 -330.26992 -330.26992 0.00018511303 0.00020550689 0.00021672652 0.00013310568 -330.26992 0 125700 -330.26992 -330.26992 -3.1728251e-05 -4.393343e-05 -2.0364731e-05 -3.0886593e-05 -330.26992 0 125727 -330.26992 -330.26992 -9.1901987e-09 -2.6789205e-07 -3.562071e-07 5.9652855e-07 -330.26992 0 Loop time of 0.827368 on 1 procs for 758 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 = -330.2569007 -330.269916509 -330.269916509 Force two-norm initial, final = 1.82118 9.60538e-10 Force max component initial, final = 1.73094 7.38633e-10 Final line search alpha, max atom move = 1 7.38633e-10 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69068 | 0.69068 | 0.69068 | 0.0 | 83.48 Neigh | 0.055688 | 0.055688 | 0.055688 | 0.0 | 6.73 Comm | 0.021178 | 0.021178 | 0.021178 | 0.0 | 2.56 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.0007236 | 0.0007236 | 0.0007236 | 0.0 | 0.09 Other | | 0.05893 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3426 ave 3426 max 3426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 Neighbor list builds = 134 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 : 125727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125727 -330.15966 -330.15966 530.08043 148.58907 -28.729393 1470.3816 -330.15966 0 125800 -330.1735 -330.1735 -2.3605166 -0.68164083 1.1903613 -7.5902704 -330.1735 0 125900 -330.17359 -330.17359 -0.31552011 0.40356146 -0.43088724 -0.91923455 -330.17359 0 126000 -330.1736 -330.1736 0.8620008 0.9124442 1.1535259 0.5200323 -330.1736 0 126100 -330.1736 -330.1736 -0.4930149 -1.2426842 -0.11542695 -0.12093359 -330.1736 0 126200 -330.1736 -330.1736 -0.0047278267 0.020854051 -0.04387495 0.0088374189 -330.1736 0 126300 -330.1736 -330.1736 -0.021034421 -0.079999088 -0.027781529 0.044677354 -330.1736 0 126400 -330.1736 -330.1736 0.038343716 0.012550075 0.055449927 0.047031147 -330.1736 0 126500 -330.1736 -330.1736 -0.00026388277 0.00038551137 -0.00034852455 -0.00082863513 -330.1736 0 126600 -330.1736 -330.1736 -3.3736136e-05 -0.0002956689 0.00044500815 -0.00025054766 -330.1736 0 126700 -330.1736 -330.1736 -2.4078893e-05 -1.5494137e-05 -1.8291174e-05 -3.8451368e-05 -330.1736 0 126743 -330.1736 -330.1736 2.7222327e-06 5.4332291e-06 5.9629418e-07 2.1371747e-06 -330.1736 0 Loop time of 0.976897 on 1 procs for 1016 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 = -330.159661221 -330.173595766 -330.173595766 Force two-norm initial, final = 1.90126 7.79495e-09 Force max component initial, final = 1.8219 6.73619e-09 Final line search alpha, max atom move = 1 6.73619e-09 Iterations, force evaluations = 1016 2032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80657 | 0.80657 | 0.80657 | 0.0 | 82.56 Neigh | 0.032551 | 0.032551 | 0.032551 | 0.0 | 3.33 Comm | 0.025637 | 0.025637 | 0.025637 | 0.0 | 2.62 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.02 Modify | 0.0010314 | 0.0010314 | 0.0010314 | 0.0 | 0.11 Other | | 0.1109 | | | 11.35 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: 14737 ave 14737 max 14737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14737 Ave neighs/atom = 127.043 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 : 126743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126743 -330.06259 -330.06259 525.99064 94.97904 6.8173705 1476.1755 -330.06259 0 126800 -330.07591 -330.07591 -2.7832992 -0.48739197 0.74354733 -8.606053 -330.07591 0 126900 -330.07616 -330.07616 1.0067462 -0.48335539 0.65290192 2.850692 -330.07616 0 127000 -330.07617 -330.07617 0.59538984 2.3642055 0.22039714 -0.79843309 -330.07617 0 127100 -330.07617 -330.07617 0.099591786 0.33756427 0.028859044 -0.067647953 -330.07617 0 127200 -330.07617 -330.07617 -0.0017331027 -0.052574671 0.046725004 0.00065035863 -330.07617 0 127300 -330.07617 -330.07617 0.00068273659 0.00073624952 0.00085372549 0.00045823475 -330.07617 0 127400 -330.07617 -330.07617 2.648448e-06 3.1510219e-06 3.4289688e-06 1.3653534e-06 -330.07617 0 127500 -330.07617 -330.07617 -3.7852923e-08 -4.1786931e-08 2.2544093e-07 -2.9721277e-07 -330.07617 0 127512 -330.07617 -330.07617 1.7378706e-08 1.1317632e-08 2.7080596e-08 1.3737889e-08 -330.07617 0 Loop time of 0.93656 on 1 procs for 769 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 = -330.062594835 -330.076170372 -330.076170372 Force two-norm initial, final = 1.90215 1.10793e-10 Force max component initial, final = 1.82976 3.35808e-11 Final line search alpha, max atom move = 1 3.35808e-11 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77539 | 0.77539 | 0.77539 | 0.0 | 82.79 Neigh | 0.050143 | 0.050143 | 0.050143 | 0.0 | 5.35 Comm | 0.034625 | 0.034625 | 0.034625 | 0.0 | 3.70 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.02 Modify | 0.00082493 | 0.00082493 | 0.00082493 | 0.0 | 0.09 Other | | 0.07541 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 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 : 127512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127512 -329.97094 -329.97094 503.74457 55.348328 30.166961 1425.7184 -329.97094 0 127600 -329.9831 -329.9831 -17.229318 -27.418085 -7.3278562 -16.942013 -329.9831 0 127700 -329.98319 -329.98319 2.0378831 1.7320839 4.9321995 -0.5506339 -329.98319 0 127800 -329.98319 -329.98319 0.50591889 0.15830319 1.2233709 0.13608258 -329.98319 0 127900 -329.98319 -329.98319 -0.50781751 -0.35693118 -0.74252207 -0.42399928 -329.98319 0 128000 -329.98319 -329.98319 0.16216173 0.12688329 0.14375217 0.21584974 -329.98319 0 128100 -329.98319 -329.98319 -0.0086269173 -0.048918191 0.0070913397 0.015946099 -329.98319 0 128200 -329.98319 -329.98319 0.06840643 0.075950499 0.077806226 0.051462565 -329.98319 0 128215 -329.98319 -329.98319 -0.015700359 0.016899514 -0.025264863 -0.038735727 -329.98319 0 Loop time of 1.03945 on 1 procs for 703 steps with 116 atoms 59.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.970939774 -329.983193039 -329.983193039 Force two-norm initial, final = 1.83397 7.92062e-05 Force max component initial, final = 1.76791 4.80236e-05 Final line search alpha, max atom move = 1 4.80236e-05 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82135 | 0.82135 | 0.82135 | 0.0 | 79.02 Neigh | 0.054059 | 0.054059 | 0.054059 | 0.0 | 5.20 Comm | 0.019787 | 0.019787 | 0.019787 | 0.0 | 1.90 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.01 Modify | 0.00075817 | 0.00075817 | 0.00075817 | 0.0 | 0.07 Other | | 0.1434 | | | 13.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 Neighbor list builds = 99 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 : 128215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128215 -329.88779 -329.88779 462.20985 20.034608 40.76404 1325.8309 -329.88779 0 128300 -329.89806 -329.89806 19.173743 27.866483 25.699254 3.9554921 -329.89806 0 128400 -329.8981 -329.8981 0.067543631 0.92620369 1.7874329 -2.5110057 -329.8981 0 128500 -329.8981 -329.8981 -0.54441405 1.173296 -1.5253652 -1.281173 -329.8981 0 128600 -329.8981 -329.8981 -0.019432217 -0.019494698 -0.018129926 -0.020672028 -329.8981 0 128700 -329.8981 -329.8981 -0.00010160029 -0.0013590653 -0.0011622446 0.002216509 -329.8981 0 128800 -329.8981 -329.8981 -5.1195116e-06 3.1945514e-05 -3.2167123e-05 -1.5136926e-05 -329.8981 0 128824 -329.8981 -329.8981 -6.0468855e-05 4.1407828e-05 -0.00038010766 0.00015729326 -329.8981 0 Loop time of 0.688486 on 1 procs for 609 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 = -329.887793481 -329.898099952 -329.898099952 Force two-norm initial, final = 1.70382 5.19615e-07 Force max component initial, final = 1.6447 4.71684e-07 Final line search alpha, max atom move = 1 4.71684e-07 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5491 | 0.5491 | 0.5491 | 0.0 | 79.75 Neigh | 0.033585 | 0.033585 | 0.033585 | 0.0 | 4.88 Comm | 0.016659 | 0.016659 | 0.016659 | 0.0 | 2.42 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00070572 | 0.00070572 | 0.00070572 | 0.0 | 0.10 Other | | 0.08832 | | | 12.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 80 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 128824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128824 -329.81431 -329.81431 404.71629 -15.785672 41.36616 1188.5684 -329.81431 0 128900 -329.82228 -329.82228 15.542266 12.988101 20.240952 13.397746 -329.82228 0 129000 -329.82243 -329.82243 2.2143638 2.8714038 1.3650773 2.4066102 -329.82243 0 129100 -329.82243 -329.82243 -0.037627302 -0.38363263 0.1646074 0.10614332 -329.82243 0 129200 -329.82243 -329.82243 -0.1487538 -0.42305318 -0.67203634 0.64882812 -329.82243 0 129300 -329.82243 -329.82243 0.04274171 -0.39412692 0.66646062 -0.14410858 -329.82243 0 129400 -329.82243 -329.82243 0.059983962 0.02358616 0.058375008 0.097990717 -329.82243 0 129500 -329.82243 -329.82243 -0.00099001181 0.015432478 -0.024189181 0.0057866679 -329.82243 0 129600 -329.82243 -329.82243 -9.4756036e-06 -7.3721531e-05 -0.00013020385 0.00017549857 -329.82243 0 129655 -329.82243 -329.82243 2.3544491e-05 2.8862041e-05 2.4569308e-05 1.7202123e-05 -329.82243 0 Loop time of 0.919973 on 1 procs for 831 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 = -329.814314584 -329.822428853 -329.822428853 Force two-norm initial, final = 1.52692 5.21614e-08 Force max component initial, final = 1.47497 3.58345e-08 Final line search alpha, max atom move = 1 3.58345e-08 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79345 | 0.79345 | 0.79345 | 0.0 | 86.25 Neigh | 0.038085 | 0.038085 | 0.038085 | 0.0 | 4.14 Comm | 0.021697 | 0.021697 | 0.021697 | 0.0 | 2.36 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00084448 | 0.00084448 | 0.00084448 | 0.0 | 0.09 Other | | 0.06574 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 95 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 129655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129655 -329.75055 -329.75055 340.47684 -45.185535 37.12113 1029.4949 -329.75055 0 129700 -329.75637 -329.75637 -13.738831 -36.535205 12.818426 -17.499713 -329.75637 0 129800 -329.75655 -329.75655 -0.66608867 -3.6536188 8.7496848 -7.094332 -329.75655 0 129900 -329.75655 -329.75655 -0.11391352 -2.092713 1.397253 0.35371944 -329.75655 0 130000 -329.75655 -329.75655 2.0348116 3.2562112 0.57289099 2.2753325 -329.75655 0 130100 -329.75655 -329.75655 -0.039988869 -0.35667458 0.15425789 0.082450081 -329.75655 0 130200 -329.75655 -329.75655 -0.01037454 -0.01382778 -0.011779634 -0.0055162064 -329.75655 0 130300 -329.75655 -329.75655 0.00010016542 -0.00036755468 0.00037698278 0.00029106815 -329.75655 0 130379 -329.75655 -329.75655 6.0243339e-07 0.00012871925 -9.1360402e-06 -0.00011777591 -329.75655 0 Loop time of 0.959578 on 1 procs for 724 steps with 116 atoms 60.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.7505455 -329.756554662 -329.756554662 Force two-norm initial, final = 1.32333 2.17759e-07 Force max component initial, final = 1.27798 1.59858e-07 Final line search alpha, max atom move = 1 1.59858e-07 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77898 | 0.77898 | 0.77898 | 0.0 | 81.18 Neigh | 0.042361 | 0.042361 | 0.042361 | 0.0 | 4.41 Comm | 0.045775 | 0.045775 | 0.045775 | 0.0 | 4.77 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.01 Modify | 0.00068855 | 0.00068855 | 0.00068855 | 0.0 | 0.07 Other | | 0.09166 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 104 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 130379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130379 -329.69633 -329.69633 277.46412 -59.889154 31.465064 860.81644 -329.69633 0 130400 -329.7002 -329.7002 101.62296 134.06116 -11.154719 181.96243 -329.7002 0 130500 -329.7005 -329.7005 -12.430812 10.772169 -8.9691075 -39.095496 -329.7005 0 130600 -329.7005 -329.7005 1.7616026 3.7444142 1.5048506 0.035542871 -329.7005 0 130700 -329.7005 -329.7005 0.39777846 0.11277105 0.56565492 0.51490939 -329.7005 0 130800 -329.7005 -329.7005 0.020039541 0.057727073 -0.02370861 0.026100159 -329.7005 0 130900 -329.7005 -329.7005 -0.054037102 -0.061320214 -0.047592656 -0.053198438 -329.7005 0 131000 -329.7005 -329.7005 1.7503734e-05 0.0014689804 -0.009444961 0.0080284918 -329.7005 0 131100 -329.7005 -329.7005 -0.00047960508 -0.00044206461 -0.00046136972 -0.00053538092 -329.7005 0 131200 -329.7005 -329.7005 -8.0139262e-07 -7.7134337e-07 -8.1874933e-07 -8.1408516e-07 -329.7005 0 131300 -329.7005 -329.7005 1.2856544e-08 -2.1550452e-08 -7.0372863e-09 6.7157372e-08 -329.7005 0 131319 -329.7005 -329.7005 -9.2788636e-09 -5.9526732e-09 -1.4013732e-08 -7.8701854e-09 -329.7005 0 Loop time of 1.32896 on 1 procs for 940 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 = -329.696326121 -329.70050409 -329.70050409 Force two-norm initial, final = 1.10787 2.33086e-11 Force max component initial, final = 1.06889 1.74045e-11 Final line search alpha, max atom move = 1 1.74045e-11 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0468 | 1.0468 | 1.0468 | 0.0 | 78.77 Neigh | 0.072492 | 0.072492 | 0.072492 | 0.0 | 5.45 Comm | 0.023007 | 0.023007 | 0.023007 | 0.0 | 1.73 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.01 Modify | 0.00093651 | 0.00093651 | 0.00093651 | 0.0 | 0.07 Other | | 0.1856 | | | 13.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 76 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 : 131319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131319 -329.65169 -329.65169 218.77488 -57.447845 24.505497 689.267 -329.65169 0 131400 -329.65436 -329.65436 -3.1507592 -6.126214 6.2461693 -9.5722329 -329.65436 0 131500 -329.65437 -329.65437 -0.21598033 -1.3358908 2.9565455 -2.2685956 -329.65437 0 131600 -329.65437 -329.65437 0.055903256 -0.0041875534 0.14297916 0.028918164 -329.65437 0 131700 -329.65437 -329.65437 0.024190775 0.072580204 -0.0099323021 0.0099244225 -329.65437 0 131800 -329.65437 -329.65437 -0.0002804677 -0.0047948019 0.0013358808 0.002617518 -329.65437 0 131900 -329.65437 -329.65437 5.9127558e-08 -1.516418e-07 6.9254497e-07 -3.635205e-07 -329.65437 0 131912 -329.65437 -329.65437 -9.2086136e-07 4.0452081e-07 -1.6116023e-06 -1.5555026e-06 -329.65437 0 Loop time of 0.475228 on 1 procs for 593 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 = -329.651687301 -329.654370655 -329.654370655 Force two-norm initial, final = 0.887907 2.86589e-09 Force max component initial, final = 0.856078 2.00194e-09 Final line search alpha, max atom move = 1 2.00194e-09 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37918 | 0.37918 | 0.37918 | 0.0 | 79.79 Neigh | 0.023869 | 0.023869 | 0.023869 | 0.0 | 5.02 Comm | 0.025666 | 0.025666 | 0.025666 | 0.0 | 5.40 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00051475 | 0.00051475 | 0.00051475 | 0.0 | 0.11 Other | | 0.0459 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14668 ave 14668 max 14668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14668 Ave neighs/atom = 126.448 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 131912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131912 -329.61695 -329.61695 166.54462 -36.504719 16.545094 519.59348 -329.61695 0 132000 -329.61848 -329.61848 -1.412736 1.7726833 -1.2949446 -4.7159468 -329.61848 0 132100 -329.61849 -329.61849 -0.034955636 -0.063594622 -0.037261645 -0.0040106396 -329.61849 0 132200 -329.61849 -329.61849 0.0016241717 -0.007848474 -0.014553809 0.027274798 -329.61849 0 132300 -329.61849 -329.61849 -0.006407747 -0.017110824 -0.015460244 0.013347827 -329.61849 0 132400 -329.61849 -329.61849 -2.824018e-08 -4.1469052e-06 -4.9425333e-06 9.004718e-06 -329.61849 0 132442 -329.61849 -329.61849 -4.9439019e-08 1.4182763e-07 1.7710059e-07 -4.6724527e-07 -329.61849 0 Loop time of 0.753408 on 1 procs for 530 steps with 116 atoms 56.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.616954002 -329.618493827 -329.618493827 Force two-norm initial, final = 0.668725 7.49563e-10 Force max component initial, final = 0.645464 5.80409e-10 Final line search alpha, max atom move = 1 5.80409e-10 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66507 | 0.66507 | 0.66507 | 0.0 | 88.27 Neigh | 0.022468 | 0.022468 | 0.022468 | 0.0 | 2.98 Comm | 0.013808 | 0.013808 | 0.013808 | 0.0 | 1.83 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.00054955 | 0.00054955 | 0.00054955 | 0.0 | 0.07 Other | | 0.05141 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14669 ave 14669 max 14669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14669 Ave neighs/atom = 126.457 Neighbor list builds = 61 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 : 132442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132442 -329.59282 -329.59282 118.87503 -5.0010654 8.8566409 352.76952 -329.59282 0 132500 -329.59354 -329.59354 -0.79253136 -3.4116107 1.6016155 -0.56759893 -329.59354 0 132600 -329.59355 -329.59355 -0.62685916 -1.1703066 -1.187067 0.47679613 -329.59355 0 132700 -329.59355 -329.59355 0.04261998 0.021818055 0.051277342 0.054764543 -329.59355 0 132800 -329.59355 -329.59355 -0.0031862107 -0.0054211094 -0.0011985132 -0.0029390096 -329.59355 0 132900 -329.59355 -329.59355 -7.3169315e-07 -1.1393444e-05 -8.3860924e-06 1.7584457e-05 -329.59355 0 133000 -329.59355 -329.59355 -1.4697701e-07 -1.1182703e-07 -5.4618011e-07 2.1707613e-07 -329.59355 0 133090 -329.59355 -329.59355 7.2434664e-09 8.4065047e-09 1.0151311e-08 3.172584e-09 -329.59355 0 Loop time of 0.868991 on 1 procs for 648 steps with 116 atoms 61.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.592821026 -329.593546572 -329.593546572 Force two-norm initial, final = 0.453132 1.73176e-11 Force max component initial, final = 0.438292 1.26137e-11 Final line search alpha, max atom move = 1 1.26137e-11 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7177 | 0.7177 | 0.7177 | 0.0 | 82.59 Neigh | 0.025505 | 0.025505 | 0.025505 | 0.0 | 2.94 Comm | 0.028451 | 0.028451 | 0.028451 | 0.0 | 3.27 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00071621 | 0.00071621 | 0.00071621 | 0.0 | 0.08 Other | | 0.0965 | | | 11.11 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: 14669 ave 14669 max 14669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14669 Ave neighs/atom = 126.457 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 : 133090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133090 -329.58015 -329.58015 66.816737 13.223432 3.0766474 184.15013 -329.58015 0 133100 -329.58033 -329.58033 -14.586225 53.101425 -81.549534 -15.310567 -329.58033 0 133200 -329.58036 -329.58036 -1.1095492 -1.049209 -1.2850038 -0.99443474 -329.58036 0 133300 -329.58036 -329.58036 -0.018263146 0.12547031 -0.28061157 0.10035182 -329.58036 0 133400 -329.58036 -329.58036 0.00029191015 0.00044080998 0.00065512506 -0.0002202046 -329.58036 0 133464 -329.58036 -329.58036 8.1869799e-05 -0.00030482423 0.0006400254 -8.9591772e-05 -329.58036 0 Loop time of 0.46179 on 1 procs for 374 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 = -329.580149704 -329.58036113 -329.58036113 Force two-norm initial, final = 0.237484 8.93814e-07 Force max component initial, final = 0.228819 7.9533e-07 Final line search alpha, max atom move = 1 7.9533e-07 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39896 | 0.39896 | 0.39896 | 0.0 | 86.40 Neigh | 0.0096979 | 0.0096979 | 0.0096979 | 0.0 | 2.10 Comm | 0.0096209 | 0.0096209 | 0.0096209 | 0.0 | 2.08 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.00037837 | 0.00037837 | 0.00037837 | 0.0 | 0.08 Other | | 0.04305 | | | 9.32 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: 14673 ave 14673 max 14673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14673 Ave neighs/atom = 126.491 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 : 133464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133464 -329.57947 -329.57947 4.1635722 2.3020935 -0.91703179 11.105655 -329.57947 0 133500 -329.57948 -329.57948 -1.510397 0.12905926 1.102566 -5.7628163 -329.57948 0 133600 -329.57948 -329.57948 0.54122012 0.25600819 0.66202621 0.70562596 -329.57948 0 133700 -329.57948 -329.57948 0.16847639 0.066582826 0.21496984 0.22387649 -329.57948 0 133800 -329.57948 -329.57948 0.084454108 -0.051312755 0.28692507 0.017750008 -329.57948 0 133900 -329.57948 -329.57948 -0.0066185426 -0.025278229 0.0027188955 0.0027037061 -329.57948 0 134000 -329.57948 -329.57948 0.00047483035 0.00056260254 0.00051653197 0.00034535653 -329.57948 0 134100 -329.57948 -329.57948 -1.2561699e-05 2.3253229e-06 -5.0889362e-05 1.0878942e-05 -329.57948 0 134200 -329.57948 -329.57948 -1.9174411e-07 -1.6797556e-06 1.4200479e-06 -3.1552463e-07 -329.57948 0 134300 -329.57948 -329.57948 -7.3354823e-10 2.0504168e-08 2.3955766e-08 -4.6660579e-08 -329.57948 0 134307 -329.57948 -329.57948 -1.3122229e-08 -1.5369041e-08 -9.1991065e-09 -1.4798539e-08 -329.57948 0 Loop time of 0.866363 on 1 procs for 843 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 = -329.579465462 -329.579479952 -329.579479952 Force two-norm initial, final = 0.0213571 3.25342e-11 Force max component initial, final = 0.0138004 1.90983e-11 Final line search alpha, max atom move = 1 1.90983e-11 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75921 | 0.75921 | 0.75921 | 0.0 | 87.63 Neigh | 0.0033443 | 0.0033443 | 0.0033443 | 0.0 | 0.39 Comm | 0.019749 | 0.019749 | 0.019749 | 0.0 | 2.28 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.02 Modify | 0.00088167 | 0.00088167 | 0.00088167 | 0.0 | 0.10 Other | | 0.08298 | | | 9.58 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: 14657 ave 14657 max 14657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14657 Ave neighs/atom = 126.353 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 : 134307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134307 -329.59079 -329.59079 -58.171041 -12.275281 -4.7950988 -157.44274 -329.59079 0 134400 -329.59095 -329.59095 -2.1817624 -3.0654878 -1.972131 -1.5076684 -329.59095 0 134500 -329.59095 -329.59095 0.53708727 0.0034344 0.46591822 1.1419092 -329.59095 0 134600 -329.59095 -329.59095 0.32727504 0.16059832 -0.37401009 1.1952369 -329.59095 0 134700 -329.59095 -329.59095 -0.020123437 0.23955473 -0.20203165 -0.097893386 -329.59095 0 134731 -329.59095 -329.59095 0.00083655285 0.020111734 -0.013097106 -0.0045049699 -329.59095 0 Loop time of 0.315584 on 1 procs for 424 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.590788278 -329.590950239 -329.590950239 Force two-norm initial, final = 0.20324 3.05172e-05 Force max component initial, final = 0.195646 2.49906e-05 Final line search alpha, max atom move = 1 2.49906e-05 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26423 | 0.26423 | 0.26423 | 0.0 | 83.73 Neigh | 0.0098562 | 0.0098562 | 0.0098562 | 0.0 | 3.12 Comm | 0.0098569 | 0.0098569 | 0.0098569 | 0.0 | 3.12 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00039744 | 0.00039744 | 0.00039744 | 0.0 | 0.13 Other | | 0.03116 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14657 ave 14657 max 14657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14657 Ave neighs/atom = 126.353 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 : 134731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134731 -329.61371 -329.61371 -107.53824 0.03129135 -10.236587 -312.40943 -329.61371 0 134800 -329.61431 -329.61431 -5.8338308 -17.869309 7.2824567 -6.91464 -329.61431 0 134900 -329.61432 -329.61432 1.512859 1.2879981 2.3231084 0.92747052 -329.61432 0 135000 -329.61432 -329.61432 1.0192914 1.8516455 0.67132925 0.5348994 -329.61432 0 135100 -329.61432 -329.61432 -0.07933835 -0.074139334 -0.22343779 0.059562071 -329.61432 0 135199 -329.61432 -329.61432 0.0016430594 -0.0067200044 0.013585119 -0.0019359366 -329.61432 0 Loop time of 0.723584 on 1 procs for 468 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 = -329.613707599 -329.614320371 -329.614320371 Force two-norm initial, final = 0.401447 2.83784e-05 Force max component initial, final = 0.388194 1.68789e-05 Final line search alpha, max atom move = 1 1.68789e-05 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54893 | 0.54893 | 0.54893 | 0.0 | 75.86 Neigh | 0.034718 | 0.034718 | 0.034718 | 0.0 | 4.80 Comm | 0.029013 | 0.029013 | 0.029013 | 0.0 | 4.01 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.01 Modify | 0.00052547 | 0.00052547 | 0.00052547 | 0.0 | 0.07 Other | | 0.1103 | | | 15.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14657 ave 14657 max 14657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14657 Ave neighs/atom = 126.353 Neighbor list builds = 47 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 135199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135199 -329.64749 -329.64749 -148.66134 29.123756 -17.425948 -457.68182 -329.64749 0 135200 -329.64758 -329.64758 138.98118 211.96909 185.30855 19.665902 -329.64758 0 135300 -329.64882 -329.64882 -4.5090524 1.0529511 -6.9600733 -7.6200348 -329.64882 0 135400 -329.64882 -329.64882 1.6439335 0.5260041 1.6611328 2.7446635 -329.64882 0 135500 -329.64882 -329.64882 -0.76006279 -0.90601019 -1.5312019 0.15702375 -329.64882 0 135600 -329.64882 -329.64882 -0.046041974 -0.22833362 -0.048162148 0.13836985 -329.64882 0 135700 -329.64882 -329.64882 0.047009085 0.052640842 0.043031265 0.045355149 -329.64882 0 135800 -329.64882 -329.64882 -0.0014489414 0.010712202 -0.0032024574 -0.011856569 -329.64882 0 135900 -329.64882 -329.64882 -0.0018882688 -0.0080529597 -0.00024721091 0.0026353642 -329.64882 0 136000 -329.64882 -329.64882 -1.921444e-05 6.4229699e-06 -4.8232884e-05 -1.5833404e-05 -329.64882 0 136087 -329.64882 -329.64882 -9.1445254e-09 -5.0789738e-09 -2.2179418e-09 -2.0136661e-08 -329.64882 0 Loop time of 1.10933 on 1 procs for 888 steps with 116 atoms 67.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.647490195 -329.648820575 -329.648820575 Force two-norm initial, final = 0.589126 3.35632e-11 Force max component initial, final = 0.568648 2.50198e-11 Final line search alpha, max atom move = 1 2.50198e-11 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89498 | 0.89498 | 0.89498 | 0.0 | 80.68 Neigh | 0.052796 | 0.052796 | 0.052796 | 0.0 | 4.76 Comm | 0.039841 | 0.039841 | 0.039841 | 0.0 | 3.59 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.00097418 | 0.00097418 | 0.00097418 | 0.0 | 0.09 Other | | 0.1206 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14666 ave 14666 max 14666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14666 Ave neighs/atom = 126.431 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 : 136087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136087 -329.69152 -329.69152 -192.4283 49.56277 -24.917537 -601.93013 -329.69152 0 136100 -329.69362 -329.69362 -69.490864 -5.2774746 -38.537889 -164.65723 -329.69362 0 136200 -329.69386 -329.69386 -3.566574 -7.7181543 -10.891599 7.9100316 -329.69386 0 136300 -329.69387 -329.69387 1.605817 2.0949598 1.1307157 1.5917753 -329.69387 0 136400 -329.69387 -329.69387 -0.0579388 -0.064221256 0.010885571 -0.12048071 -329.69387 0 136500 -329.69387 -329.69387 0.040875362 0.45860488 -0.1504634 -0.18551539 -329.69387 0 136597 -329.69387 -329.69387 -0.00087738714 -0.00097261662 -0.00068389208 -0.00097565271 -329.69387 0 Loop time of 0.869681 on 1 procs for 510 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 = -329.691524114 -329.693866555 -329.693866555 Force two-norm initial, final = 0.77559 2.7018e-06 Force max component initial, final = 0.747763 1.21211e-06 Final line search alpha, max atom move = 1 1.21211e-06 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70692 | 0.70692 | 0.70692 | 0.0 | 81.28 Neigh | 0.094485 | 0.094485 | 0.094485 | 0.0 | 10.86 Comm | 0.014347 | 0.014347 | 0.014347 | 0.0 | 1.65 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.00052571 | 0.00052571 | 0.00052571 | 0.0 | 0.06 Other | | 0.05332 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 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 : 136597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136597 -329.74567 -329.74567 -242.74084 51.133736 -31.137844 -748.21841 -329.74567 0 136600 -329.74619 -329.74619 252.46035 20.748352 137.03637 599.59634 -329.74619 0 136700 -329.74935 -329.74935 -3.3005041 -1.5504765 -4.533125 -3.8179109 -329.74935 0 136800 -329.74936 -329.74936 -0.44674084 -0.60351334 -1.8136787 1.0769695 -329.74936 0 136900 -329.74936 -329.74936 1.406329 2.0944924 0.81713169 1.307363 -329.74936 0 137000 -329.74936 -329.74936 -0.044308784 -0.043791114 -0.042422979 -0.04671226 -329.74936 0 137100 -329.74936 -329.74936 0.0034972554 -2.0597316e-05 0.0080883811 0.0024239825 -329.74936 0 137179 -329.74936 -329.74936 -0.0066518511 -0.0066265577 -0.0046490251 -0.0086799705 -329.74936 0 Loop time of 0.669368 on 1 procs for 582 steps with 116 atoms 75.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.745671544 -329.749359262 -329.749359262 Force two-norm initial, final = 0.962688 1.60756e-05 Force max component initial, final = 0.929322 1.07819e-05 Final line search alpha, max atom move = 1 1.07819e-05 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50521 | 0.50521 | 0.50521 | 0.0 | 75.48 Neigh | 0.086811 | 0.086811 | 0.086811 | 0.0 | 12.97 Comm | 0.01684 | 0.01684 | 0.01684 | 0.0 | 2.52 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.02 Modify | 0.00057983 | 0.00057983 | 0.00057983 | 0.0 | 0.09 Other | | 0.0598 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 104 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 137179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137179 -329.81028 -329.81028 -297.25824 36.312511 -35.508408 -892.57881 -329.81028 0 137200 -329.81524 -329.81524 -22.81675 -21.557507 -30.328173 -16.564571 -329.81524 0 137300 -329.81563 -329.81563 -22.700985 -15.682183 -30.478293 -21.94248 -329.81563 0 137400 -329.81564 -329.81564 -1.3645418 -0.44079399 -1.5108819 -2.1419495 -329.81564 0 137500 -329.81564 -329.81564 -0.26794397 -0.72889516 0.106943 -0.18187974 -329.81564 0 137600 -329.81564 -329.81564 0.046035807 0.048973906 0.040890966 0.048242549 -329.81564 0 137631 -329.81564 -329.81564 -0.049713254 -0.050833135 -0.0099550483 -0.088351578 -329.81564 0 Loop time of 0.785076 on 1 procs for 452 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 = -329.810277565 -329.815637411 -329.815637411 Force two-norm initial, final = 1.14628 0.000137528 Force max component initial, final = 1.10836 0.000109723 Final line search alpha, max atom move = 1 0.000109723 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63305 | 0.63305 | 0.63305 | 0.0 | 80.64 Neigh | 0.060181 | 0.060181 | 0.060181 | 0.0 | 7.67 Comm | 0.025661 | 0.025661 | 0.025661 | 0.0 | 3.27 Output | 0.00010943 | 0.00010943 | 0.00010943 | 0.0 | 0.01 Modify | 0.00048256 | 0.00048256 | 0.00048256 | 0.0 | 0.06 Other | | 0.06559 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 137631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137631 -329.8859 -329.8859 -350.54768 10.033399 -38.140457 -1023.536 -329.8859 0 137700 -329.89299 -329.89299 -13.536738 11.285458 -55.937406 4.0417339 -329.89299 0 137800 -329.89314 -329.89314 -0.86934837 -1.6950497 -0.0087298377 -0.90426556 -329.89314 0 137900 -329.89314 -329.89314 0.093018678 -0.058577612 0.55188365 -0.21425 -329.89314 0 138000 -329.89314 -329.89314 -0.34656303 -0.40267441 -0.43942953 -0.19758514 -329.89314 0 138100 -329.89314 -329.89314 -0.0098302185 -0.03179051 0.00037900346 0.0019208509 -329.89314 0 138200 -329.89314 -329.89314 -0.0051745876 -0.012544305 -0.049064471 0.046085013 -329.89314 0 138300 -329.89314 -329.89314 -0.0077260872 0.0068749629 0.022002676 -0.052055901 -329.89314 0 138316 -329.89314 -329.89314 -5.5123691e-05 0.0087396244 -0.0022075537 -0.0066974418 -329.89314 0 Loop time of 0.750532 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 = -329.885895345 -329.893138825 -329.893138825 Force two-norm initial, final = 1.31345 2.02897e-05 Force max component initial, final = 1.27062 1.0844e-05 Final line search alpha, max atom move = 1 1.0844e-05 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56819 | 0.56819 | 0.56819 | 0.0 | 75.70 Neigh | 0.098005 | 0.098005 | 0.098005 | 0.0 | 13.06 Comm | 0.017634 | 0.017634 | 0.017634 | 0.0 | 2.35 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.00063705 | 0.00063705 | 0.00063705 | 0.0 | 0.08 Other | | 0.06596 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 108 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 : 138316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138316 -329.97259 -329.97259 -393.04901 -18.958018 -37.271995 -1122.917 -329.97259 0 138400 -329.98158 -329.98158 14.314501 18.916289 3.9332118 20.094003 -329.98158 0 138500 -329.98165 -329.98165 2.4476852 7.2820189 -1.0257014 1.0867382 -329.98165 0 138600 -329.98165 -329.98165 -0.6691677 -0.75423121 -1.2633511 0.010079258 -329.98165 0 138700 -329.98165 -329.98165 0.045184751 0.059706341 0.068161755 0.0076861561 -329.98165 0 138800 -329.98165 -329.98165 -0.020915192 -0.022587078 -0.036901896 -0.0032566004 -329.98165 0 138900 -329.98165 -329.98165 1.5508013e-05 -0.00075288476 0.00014403663 0.00065537216 -329.98165 0 139000 -329.98165 -329.98165 0.00012771286 -0.00052459649 7.2125862e-05 0.00083560919 -329.98165 0 139100 -329.98165 -329.98165 1.3029078e-08 -1.1232773e-08 7.3053349e-09 4.3014671e-08 -329.98165 0 139158 -329.98165 -329.98165 -1.629967e-08 -2.8556243e-08 2.282767e-08 -4.3170436e-08 -329.98165 0 Loop time of 0.734095 on 1 procs for 842 steps with 116 atoms 86.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.972588193 -329.981651764 -329.981651764 Force two-norm initial, final = 1.44207 7.48678e-11 Force max component initial, final = 1.39352 5.35823e-11 Final line search alpha, max atom move = 1 5.35823e-11 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58653 | 0.58653 | 0.58653 | 0.0 | 79.90 Neigh | 0.05551 | 0.05551 | 0.05551 | 0.0 | 7.56 Comm | 0.032698 | 0.032698 | 0.032698 | 0.0 | 4.45 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00072765 | 0.00072765 | 0.00072765 | 0.0 | 0.10 Other | | 0.05848 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 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 : 139158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139158 -330.06883 -330.06883 -416.27753 -42.992444 -28.54894 -1177.2912 -330.06883 0 139200 -330.07897 -330.07897 14.989552 12.017095 4.8256598 28.125902 -330.07897 0 139300 -330.0793 -330.0793 -19.793519 3.7983056 -16.532864 -46.646 -330.0793 0 139400 -330.07931 -330.07931 2.0908133 3.1022856 3.5368183 -0.36666391 -330.07931 0 139500 -330.07931 -330.07931 0.25660863 0.21172114 0.027597095 0.53050766 -330.07931 0 139600 -330.07931 -330.07931 0.024317139 0.020783929 0.027566062 0.024601427 -330.07931 0 139700 -330.07931 -330.07931 0.0067970115 0.0051376304 0.011006671 0.0042467334 -330.07931 0 139800 -330.07931 -330.07931 0.0029139161 0.0049647907 0.0021746463 0.0016023112 -330.07931 0 139900 -330.07931 -330.07931 7.1875139e-08 7.8041047e-05 9.8648901e-05 -0.00017647432 -330.07931 0 139982 -330.07931 -330.07931 5.205039e-09 -6.7696815e-08 5.3706867e-09 7.7941245e-08 -330.07931 0 Loop time of 1.22927 on 1 procs for 824 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 = -330.068826227 -330.079312981 -330.079312981 Force two-norm initial, final = 1.5145 1.29538e-10 Force max component initial, final = 1.46046 9.67067e-11 Final line search alpha, max atom move = 1 9.67067e-11 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0315 | 1.0315 | 1.0315 | 0.0 | 83.91 Neigh | 0.039673 | 0.039673 | 0.039673 | 0.0 | 3.23 Comm | 0.03863 | 0.03863 | 0.03863 | 0.0 | 3.14 Output | 0.00023246 | 0.00023246 | 0.00023246 | 0.0 | 0.02 Modify | 0.00093484 | 0.00093484 | 0.00093484 | 0.0 | 0.08 Other | | 0.1183 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 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 : 139982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139982 -330.17083 -330.17083 -419.51636 -65.432343 -9.2308178 -1183.8859 -330.17083 0 140000 -330.18115 -330.18115 160.21928 166.13415 -42.337736 356.86143 -330.18115 0 140100 -330.18204 -330.18204 26.946416 17.156808 3.0874524 60.594987 -330.18204 0 140200 -330.18211 -330.18211 0.56522084 -0.12171454 1.149133 0.66824406 -330.18211 0 140300 -330.18211 -330.18211 0.97271189 0.35346445 1.4886665 1.0760047 -330.18211 0 140400 -330.18211 -330.18211 0.12995961 0.2614792 0.05700433 0.071395312 -330.18211 0 140500 -330.18211 -330.18211 0.041973429 -0.023591222 0.11551096 0.034000548 -330.18211 0 140600 -330.18211 -330.18211 0.062829606 0.021589347 0.086344597 0.080554875 -330.18211 0 140700 -330.18211 -330.18211 0.0043399747 0.0030716335 0.0061583546 0.0037899358 -330.18211 0 140800 -330.18211 -330.18211 3.3519353e-07 -6.9997285e-06 5.409399e-06 2.5959101e-06 -330.18211 0 140900 -330.18211 -330.18211 7.4120111e-09 -1.9395478e-07 -7.4290114e-08 2.9048092e-07 -330.18211 0 140952 -330.18211 -330.18211 -3.2595335e-09 -3.8054548e-09 -4.1032372e-09 -1.8699085e-09 -330.18211 0 Loop time of 1.1855 on 1 procs for 970 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 = -330.170825864 -330.182106651 -330.182106651 Force two-norm initial, final = 1.52644 9.04114e-12 Force max component initial, final = 1.46809 5.08634e-12 Final line search alpha, max atom move = 1 5.08634e-12 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96722 | 0.96722 | 0.96722 | 0.0 | 81.59 Neigh | 0.054642 | 0.054642 | 0.054642 | 0.0 | 4.61 Comm | 0.02852 | 0.02852 | 0.02852 | 0.0 | 2.41 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.02 Modify | 0.0011084 | 0.0011084 | 0.0011084 | 0.0 | 0.09 Other | | 0.1338 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 Neighbor list builds = 128 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 140952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140952 -330.27275 -330.27275 -403.38402 -92.97283 21.278276 -1138.4575 -330.27275 0 141000 -330.28373 -330.28373 -6.6300598 3.9921356 -4.7887497 -19.093565 -330.28373 0 141100 -330.28395 -330.28395 -6.4780504 -6.8032482 3.3629297 -15.993833 -330.28395 0 141200 -330.28396 -330.28396 -0.84228721 -0.96537659 -1.4553767 -0.10610838 -330.28396 0 141300 -330.28396 -330.28396 0.0024639779 0.018103006 0.010875421 -0.021586494 -330.28396 0 141400 -330.28396 -330.28396 -0.0002022852 -0.00018118481 -0.00021703657 -0.00020863422 -330.28396 0 141500 -330.28396 -330.28396 -3.9875439e-07 -8.6101262e-07 1.6621891e-06 -1.9974397e-06 -330.28396 0 141526 -330.28396 -330.28396 -7.2635258e-07 -5.0024045e-07 -9.7599631e-07 -7.0282099e-07 -330.28396 0 Loop time of 0.725848 on 1 procs for 574 steps with 116 atoms 71.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.272752035 -330.283956994 -330.283956994 Force two-norm initial, final = 1.47289 1.62136e-09 Force max component initial, final = 1.41125 1.20938e-09 Final line search alpha, max atom move = 1 1.20938e-09 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59529 | 0.59529 | 0.59529 | 0.0 | 82.01 Neigh | 0.041135 | 0.041135 | 0.041135 | 0.0 | 5.67 Comm | 0.017359 | 0.017359 | 0.017359 | 0.0 | 2.39 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.02 Modify | 0.00064969 | 0.00064969 | 0.00064969 | 0.0 | 0.09 Other | | 0.07129 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14793 ave 14793 max 14793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14793 Ave neighs/atom = 127.526 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 : 141526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141526 -330.36711 -330.36711 -365.12082 -128.4443 59.989145 -1026.9073 -330.36711 0 141600 -330.37687 -330.37687 -32.006021 -45.638706 -16.92538 -33.453977 -330.37687 0 141700 -330.37707 -330.37707 0.18502915 0.16380152 0.58018155 -0.1888956 -330.37707 0 141800 -330.37707 -330.37707 0.14503984 1.5474902 0.47517481 -1.5875455 -330.37707 0 141900 -330.37707 -330.37707 -0.013075806 0.11005177 -0.13431748 -0.014961709 -330.37707 0 142000 -330.37707 -330.37707 -0.0016232407 -0.0015960897 -0.0018727777 -0.0014008547 -330.37707 0 142100 -330.37707 -330.37707 -0.00014797518 -0.00020833561 -9.3811736e-05 -0.00014177819 -330.37707 0 142200 -330.37707 -330.37707 -1.3693142e-05 -0.00015420486 0.00012164342 -8.5179826e-06 -330.37707 0 142251 -330.37707 -330.37707 2.1900627e-08 6.0927748e-08 8.3703041e-09 -3.5961698e-09 -330.37707 0 Loop time of 1.31142 on 1 procs for 725 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 = -330.36711436 -330.37707249 -330.37707249 Force two-norm initial, final = 1.33786 2.78157e-09 Force max component initial, final = 1.27254 6.87575e-10 Final line search alpha, max atom move = 1 6.87575e-10 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0826 | 1.0826 | 1.0826 | 0.0 | 82.55 Neigh | 0.10268 | 0.10268 | 0.10268 | 0.0 | 7.83 Comm | 0.048801 | 0.048801 | 0.048801 | 0.0 | 3.72 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.01 Modify | 0.00077629 | 0.00077629 | 0.00077629 | 0.0 | 0.06 Other | | 0.07636 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 142251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142251 -330.44556 -330.44556 -295.91407 -164.3125 101.62557 -825.05529 -330.44556 0 142300 -330.45264 -330.45264 2.0890397 -6.0575124 3.0569377 9.2676937 -330.45264 0 142400 -330.45284 -330.45284 1.656556 3.4788543 -7.2995433 8.790357 -330.45284 0 142500 -330.45284 -330.45284 1.6249654 -0.033066349 -0.39671083 5.3046733 -330.45284 0 142600 -330.45284 -330.45284 0.72473991 0.21807492 0.19729555 1.7588493 -330.45284 0 142700 -330.45284 -330.45284 0.036629617 0.4413585 -0.44149009 0.11002045 -330.45284 0 142800 -330.45284 -330.45284 -0.0025723221 0.010920642 0.0058218579 -0.024459466 -330.45284 0 142899 -330.45284 -330.45284 0.00058962959 -0.0045143761 -0.0014294815 0.0077127464 -330.45284 0 Loop time of 0.838386 on 1 procs for 648 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 = -330.445555323 -330.452843338 -330.452843338 Force two-norm initial, final = 1.09385 1.12616e-05 Force max component initial, final = 1.0221 9.55748e-06 Final line search alpha, max atom move = 1 9.55748e-06 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66097 | 0.66097 | 0.66097 | 0.0 | 78.84 Neigh | 0.058446 | 0.058446 | 0.058446 | 0.0 | 6.97 Comm | 0.057812 | 0.057812 | 0.057812 | 0.0 | 6.90 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00070214 | 0.00070214 | 0.00070214 | 0.0 | 0.08 Other | | 0.06033 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14822 ave 14822 max 14822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14822 Ave neighs/atom = 127.776 Neighbor list builds = 84 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 142899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142899 -330.50057 -330.50057 -182.64022 -177.0255 142.93926 -513.83442 -330.50057 0 142900 -330.50071 -330.50071 191.37819 173.12924 338.54589 62.459433 -330.50071 0 143000 -330.50397 -330.50397 7.9404149 12.59651 12.331671 -1.1069369 -330.50397 0 143100 -330.50398 -330.50398 0.8221136 1.7429752 1.0669476 -0.34358205 -330.50398 0 143200 -330.50398 -330.50398 0.45599321 0.64918004 0.13237901 0.58642057 -330.50398 0 143300 -330.50398 -330.50398 -0.7567313 -0.35538071 -0.72078281 -1.1940304 -330.50398 0 143400 -330.50398 -330.50398 0.0028283441 0.013692433 -0.032412331 0.02720493 -330.50398 0 143493 -330.50398 -330.50398 -0.0009210555 -0.001265952 3.0326213e-05 -0.0015275407 -330.50398 0 Loop time of 0.745085 on 1 procs for 594 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 = -330.500567142 -330.503982379 -330.503982379 Force two-norm initial, final = 0.72385 2.46265e-06 Force max component initial, final = 0.636392 1.89228e-06 Final line search alpha, max atom move = 1 1.89228e-06 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59601 | 0.59601 | 0.59601 | 0.0 | 79.99 Neigh | 0.027279 | 0.027279 | 0.027279 | 0.0 | 3.66 Comm | 0.047266 | 0.047266 | 0.047266 | 0.0 | 6.34 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.01 Modify | 0.00057077 | 0.00057077 | 0.00057077 | 0.0 | 0.08 Other | | 0.07385 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 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 : 143493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143493 -330.5282 -330.5282 -60.697234 -173.7875 179.64249 -187.94669 -330.5282 0 143500 -330.52864 -330.52864 -11.016896 -21.340185 -9.7163692 -1.9941339 -330.52864 0 143600 -330.5288 -330.5288 -1.5387274 -4.7891334 -1.9480299 2.1209813 -330.5288 0 143700 -330.5288 -330.5288 -0.42310958 -0.10415357 0.3647781 -1.5299533 -330.5288 0 143800 -330.5288 -330.5288 -0.50680339 0.64209634 -0.71619371 -1.4463128 -330.5288 0 143900 -330.5288 -330.5288 0.013467737 0.16350913 -0.11347111 -0.0096348051 -330.5288 0 144000 -330.5288 -330.5288 0.0031649653 0.013926961 -0.0043209684 -0.00011109698 -330.5288 0 144100 -330.5288 -330.5288 -0.0011656419 0.0013916491 -0.0079400229 0.0030514482 -330.5288 0 144200 -330.5288 -330.5288 -1.0331495e-06 -1.3575492e-05 -1.3849118e-05 2.4325162e-05 -330.5288 0 144300 -330.5288 -330.5288 3.8022725e-09 1.0469004e-08 8.4326457e-09 -7.4948324e-09 -330.5288 0 144326 -330.5288 -330.5288 1.3219463e-09 3.2609216e-09 -1.5038794e-09 2.2087966e-09 -330.5288 0 Loop time of 0.848352 on 1 procs for 833 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 = -330.528204859 -330.528799756 -330.528799756 Force two-norm initial, final = 0.395379 1.21508e-11 Force max component initial, final = 0.232734 4.0385e-12 Final line search alpha, max atom move = 1 4.0385e-12 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69465 | 0.69465 | 0.69465 | 0.0 | 81.88 Neigh | 0.044577 | 0.044577 | 0.044577 | 0.0 | 5.25 Comm | 0.031568 | 0.031568 | 0.031568 | 0.0 | 3.72 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.02 Modify | 0.00080085 | 0.00080085 | 0.00080085 | 0.0 | 0.09 Other | | 0.07657 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 144326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144326 -330.53034 -330.53034 8.0999405 -196.46393 206.19155 14.572195 -330.53034 0 144400 -330.53044 -330.53044 -1.0264064 -1.9552328 -0.4982211 -0.62576538 -330.53044 0 144500 -330.53045 -330.53045 0.10906459 0.22093497 -0.10464732 0.21090611 -330.53045 0 144577 -330.53045 -330.53045 -0.023473623 0.069652962 -0.043489016 -0.096584816 -330.53045 0 Loop time of 0.208627 on 1 procs for 251 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 = -330.530340017 -330.530445471 -330.530445471 Force two-norm initial, final = 0.353806 0.00016005 Force max component initial, final = 0.255311 0.000119593 Final line search alpha, max atom move = 1 0.000119593 Iterations, force evaluations = 251 502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17878 | 0.17878 | 0.17878 | 0.0 | 85.69 Neigh | 0.0045166 | 0.0045166 | 0.0045166 | 0.0 | 2.16 Comm | 0.0058558 | 0.0058558 | 0.0058558 | 0.0 | 2.81 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.02 Modify | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.12 Other | | 0.01919 | | | 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: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 144577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144577 -330.50632 -330.50632 90.001769 20.747078 -0.95606289 250.21429 -330.50632 0 144600 -330.50694 -330.50694 -27.69927 3.0163777 -32.915726 -53.198463 -330.50694 0 144700 -330.50698 -330.50698 0.10777681 -0.40136035 1.1480332 -0.42334247 -330.50698 0 144800 -330.50698 -330.50698 0.032448868 -0.0094149653 -0.034676727 0.1414383 -330.50698 0 144900 -330.50698 -330.50698 0.22179973 0.20091546 0.099898404 0.36458533 -330.50698 0 145000 -330.50698 -330.50698 -0.00066548726 -0.0024871368 0.00055713082 -6.6455812e-05 -330.50698 0 145100 -330.50698 -330.50698 -0.0001624364 -0.00022506609 -8.519784e-05 -0.00017704528 -330.50698 0 145200 -330.50698 -330.50698 4.7901282e-08 -1.5667986e-07 3.1268188e-06 -2.8264351e-06 -330.50698 0 145216 -330.50698 -330.50698 -5.148016e-07 -1.3086893e-07 1.2430496e-07 -1.5378408e-06 -330.50698 0 Loop time of 0.965486 on 1 procs for 639 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 = -330.506318185 -330.506979697 -330.506979697 Force two-norm initial, final = 0.326125 1.92035e-09 Force max component initial, final = 0.309823 1.90402e-09 Final line search alpha, max atom move = 1 1.90402e-09 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77516 | 0.77516 | 0.77516 | 0.0 | 80.29 Neigh | 0.029426 | 0.029426 | 0.029426 | 0.0 | 3.05 Comm | 0.031427 | 0.031427 | 0.031427 | 0.0 | 3.26 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00063372 | 0.00063372 | 0.00063372 | 0.0 | 0.07 Other | | 0.1287 | | | 13.33 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: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 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 -330.48291 -330.48291 137.08031 -193.34645 248.43095 356.15643 -330.48291 0 145300 -330.48413 -330.48413 8.5821161 20.963601 -6.7341085 11.516856 -330.48413 0 145400 -330.48414 -330.48414 0.37021476 0.28194054 0.46960067 0.35910306 -330.48414 0 145500 -330.48414 -330.48414 0.007649324 -0.017828978 0.11689275 -0.076115797 -330.48414 0 145600 -330.48414 -330.48414 -0.0093274487 -0.15009774 -0.00015581618 0.12227121 -330.48414 0 145700 -330.48414 -330.48414 -0.024285244 -0.0028032124 -0.050211109 -0.019841411 -330.48414 0 145800 -330.48414 -330.48414 -1.9186037e-05 0.00014666019 -0.00014352542 -6.0692879e-05 -330.48414 0 145897 -330.48414 -330.48414 2.6812337e-05 0.0002158814 -0.00037819044 0.00024274605 -330.48414 0 Loop time of 0.724882 on 1 procs for 681 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 = -330.482914572 -330.484140651 -330.484140651 Force two-norm initial, final = 0.603973 6.36435e-07 Force max component initial, final = 0.441033 4.68256e-07 Final line search alpha, max atom move = 1 4.68256e-07 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61915 | 0.61915 | 0.61915 | 0.0 | 85.41 Neigh | 0.018305 | 0.018305 | 0.018305 | 0.0 | 2.53 Comm | 0.017787 | 0.017787 | 0.017787 | 0.0 | 2.45 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00068831 | 0.00068831 | 0.00068831 | 0.0 | 0.09 Other | | 0.06884 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 145897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145897 -330.44661 -330.44661 173.24908 -198.78637 248.77454 469.75907 -330.44661 0 145900 -330.44689 -330.44689 168.12659 130.02743 98.299989 276.05236 -330.44689 0 146000 -330.44854 -330.44854 1.9946114 3.2700486 3.5663519 -0.85256619 -330.44854 0 146100 -330.44855 -330.44855 -0.083375313 -0.27195611 0.086998251 -0.065168082 -330.44855 0 146200 -330.44855 -330.44855 -0.0048423665 0.016337481 -0.030675052 -0.00018952831 -330.44855 0 146264 -330.44855 -330.44855 -0.024996776 -0.066760485 -0.0065087541 -0.0017210882 -330.44855 0 Loop time of 0.308621 on 1 procs for 367 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.446606603 -330.448546684 -330.448546684 Force two-norm initial, final = 0.724855 8.82451e-05 Force max component initial, final = 0.581765 8.27152e-05 Final line search alpha, max atom move = 1 8.27152e-05 Iterations, force evaluations = 367 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24721 | 0.24721 | 0.24721 | 0.0 | 80.10 Neigh | 0.02194 | 0.02194 | 0.02194 | 0.0 | 7.11 Comm | 0.0099671 | 0.0099671 | 0.0099671 | 0.0 | 3.23 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.03 Modify | 0.0003655 | 0.0003655 | 0.0003655 | 0.0 | 0.12 Other | | 0.02906 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 Neighbor list builds = 59 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 146264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146264 -330.40459 -330.40459 178.73627 -188.6611 227.4079 497.46202 -330.40459 0 146300 -330.4066 -330.4066 -3.0195508 -4.9840546 -2.7334916 -1.3411061 -330.4066 0 146400 -330.40667 -330.40667 1.6821814 1.66262 2.0276117 1.3563124 -330.40667 0 146500 -330.40667 -330.40667 -0.046396914 0.43183802 -0.50548275 -0.065546005 -330.40667 0 146600 -330.40667 -330.40667 -0.05141939 0.46980248 -0.52773899 -0.09632166 -330.40667 0 146700 -330.40667 -330.40667 0.015613383 0.039339957 -0.056884592 0.064384785 -330.40667 0 146800 -330.40667 -330.40667 -0.0028268387 0.020090857 0.015177859 -0.043749232 -330.40667 0 146900 -330.40667 -330.40667 -0.00076281228 -0.020951496 0.009894114 0.0087689453 -330.40667 0 147000 -330.40667 -330.40667 -0.00029201548 0.0006470118 -0.0010251976 -0.00049786065 -330.40667 0 147100 -330.40667 -330.40667 -1.1017772e-07 -2.1734504e-05 1.8673346e-05 2.7306248e-06 -330.40667 0 147200 -330.40667 -330.40667 7.2823053e-09 -1.5668599e-08 -3.4586648e-08 7.2102163e-08 -330.40667 0 147243 -330.40667 -330.40667 1.0518738e-08 1.410217e-08 -5.6071147e-09 2.3061159e-08 -330.40667 0 Loop time of 0.84315 on 1 procs for 979 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 = -330.404589601 -330.406666751 -330.406666751 Force two-norm initial, final = 0.740624 3.47796e-11 Force max component initial, final = 0.616143 2.85588e-11 Final line search alpha, max atom move = 1 2.85588e-11 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68236 | 0.68236 | 0.68236 | 0.0 | 80.93 Neigh | 0.040388 | 0.040388 | 0.040388 | 0.0 | 4.79 Comm | 0.024919 | 0.024919 | 0.024919 | 0.0 | 2.96 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.03 Modify | 0.0010231 | 0.0010231 | 0.0010231 | 0.0 | 0.12 Other | | 0.09424 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 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 : 147243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147243 -330.36225 -330.36225 168.71986 -156.66258 194.67801 468.14415 -330.36225 0 147300 -330.364 -330.364 -10.795917 -2.1097848 -23.230599 -7.0473663 -330.364 0 147400 -330.36404 -330.36404 4.054548 -4.0863957 8.3309366 7.9191031 -330.36404 0 147500 -330.36404 -330.36404 0.48415825 1.9114053 0.072972535 -0.53190305 -330.36404 0 147600 -330.36404 -330.36404 -0.15612122 0.0431729 0.20015838 -0.71169494 -330.36404 0 147700 -330.36404 -330.36404 -0.066168559 0.012439321 -0.13479257 -0.076152424 -330.36404 0 147800 -330.36404 -330.36404 -0.015886503 -0.011330868 -0.023373839 -0.012954801 -330.36404 0 147900 -330.36404 -330.36404 -0.014674689 0.0048045019 -0.034363098 -0.01446547 -330.36404 0 148000 -330.36404 -330.36404 0.049214169 0.069103248 0.0095706743 0.068968585 -330.36404 0 148100 -330.36404 -330.36404 1.2773354e-05 9.0392022e-06 1.7396451e-05 1.1884411e-05 -330.36404 0 148200 -330.36404 -330.36404 1.1145529e-08 4.5088017e-09 1.1072759e-08 1.7855027e-08 -330.36404 0 148247 -330.36404 -330.36404 -2.5883003e-08 -2.8832787e-08 -3.920723e-08 -9.6089918e-09 -330.36404 0 Loop time of 0.985691 on 1 procs for 1004 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 = -330.362250134 -330.364044242 -330.364044242 Force two-norm initial, final = 0.680361 6.28666e-11 Force max component initial, final = 0.579899 4.85671e-11 Final line search alpha, max atom move = 1 4.85671e-11 Iterations, force evaluations = 1004 2008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8305 | 0.8305 | 0.8305 | 0.0 | 84.26 Neigh | 0.041847 | 0.041847 | 0.041847 | 0.0 | 4.25 Comm | 0.027507 | 0.027507 | 0.027507 | 0.0 | 2.79 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.02 Modify | 0.0010431 | 0.0010431 | 0.0010431 | 0.0 | 0.11 Other | | 0.08458 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 Neighbor list builds = 96 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 148247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148247 -330.32393 -330.32393 152.62457 -99.849156 156.61572 401.10714 -330.32393 0 148300 -330.32522 -330.32522 28.8546 29.331945 29.700531 27.531323 -330.32522 0 148400 -330.32524 -330.32524 -1.0495087 -0.90992978 -0.85535896 -1.3832374 -330.32524 0 148500 -330.32524 -330.32524 0.23158946 0.88528029 0.12804592 -0.31855783 -330.32524 0 148600 -330.32524 -330.32524 0.18487062 -0.065019299 1.1588811 -0.5392499 -330.32524 0 148636 -330.32524 -330.32524 0.05649788 0.07348739 0.043521432 0.052484819 -330.32524 0 Loop time of 0.395516 on 1 procs for 389 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 = -330.323929355 -330.32523701 -330.32523701 Force two-norm initial, final = 0.567977 0.000144833 Force max component initial, final = 0.496915 9.10636e-05 Final line search alpha, max atom move = 1 9.10636e-05 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33611 | 0.33611 | 0.33611 | 0.0 | 84.98 Neigh | 0.018208 | 0.018208 | 0.018208 | 0.0 | 4.60 Comm | 0.010237 | 0.010237 | 0.010237 | 0.0 | 2.59 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.00036788 | 0.00036788 | 0.00036788 | 0.0 | 0.09 Other | | 0.03051 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 148636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148636 -330.29312 -330.29312 130.42437 -31.755108 115.17738 307.85083 -330.29312 0 148700 -330.29389 -330.29389 8.3234416 13.352593 12.693276 -1.0755441 -330.29389 0 148800 -330.2939 -330.2939 -1.118342 -0.47235075 -1.8007881 -1.0818872 -330.2939 0 148900 -330.2939 -330.2939 -0.22497581 -0.31382515 -0.545866 0.18476371 -330.2939 0 149000 -330.2939 -330.2939 0.026566891 0.027249595 0.029053529 0.023397548 -330.2939 0 149075 -330.2939 -330.2939 0.0075403505 0.0073438653 0.0080545059 0.0072226804 -330.2939 0 Loop time of 0.447518 on 1 procs for 439 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 = -330.293119551 -330.293901706 -330.293901706 Force two-norm initial, final = 0.42556 1.817e-05 Force max component initial, final = 0.381425 9.98024e-06 Final line search alpha, max atom move = 1 9.98024e-06 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37112 | 0.37112 | 0.37112 | 0.0 | 82.93 Neigh | 0.01228 | 0.01228 | 0.01228 | 0.0 | 2.74 Comm | 0.011458 | 0.011458 | 0.011458 | 0.0 | 2.56 Output | 6.9618e-05 | 6.9618e-05 | 6.9618e-05 | 0.0 | 0.02 Modify | 0.00046086 | 0.00046086 | 0.00046086 | 0.0 | 0.10 Other | | 0.05213 | | | 11.65 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: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 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 : 149075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149075 -330.27224 -330.27224 91.335713 12.685304 69.48525 191.83658 -330.27224 0 149100 -330.27255 -330.27255 -8.4692192 -5.6299158 -10.584898 -9.1928444 -330.27255 0 149200 -330.27257 -330.27257 -2.9564159 -5.4776355 -4.4176791 1.0260669 -330.27257 0 149300 -330.27257 -330.27257 -0.39368735 -0.55702207 -0.094105114 -0.52993488 -330.27257 0 149400 -330.27257 -330.27257 -0.20367162 0.17660612 -0.21997185 -0.56764914 -330.27257 0 149500 -330.27257 -330.27257 0.066487858 0.06301681 0.069004581 0.067442183 -330.27257 0 149600 -330.27257 -330.27257 -3.4075236e-05 0.00022894149 0.00071605293 -0.0010472201 -330.27257 0 149700 -330.27257 -330.27257 2.6772311e-06 -1.0087173e-05 -2.3743354e-06 2.0493202e-05 -330.27257 0 149742 -330.27257 -330.27257 9.2528683e-08 -3.4274815e-07 6.258122e-07 -5.4780029e-09 -330.27257 0 Loop time of 0.580387 on 1 procs for 667 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.272241503 -330.272567779 -330.272567779 Force two-norm initial, final = 0.264434 9.71314e-10 Force max component initial, final = 0.237707 7.75511e-10 Final line search alpha, max atom move = 1 7.75511e-10 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49273 | 0.49273 | 0.49273 | 0.0 | 84.90 Neigh | 0.011081 | 0.011081 | 0.011081 | 0.0 | 1.91 Comm | 0.017396 | 0.017396 | 0.017396 | 0.0 | 3.00 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.02 Modify | 0.00068545 | 0.00068545 | 0.00068545 | 0.0 | 0.12 Other | | 0.05836 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 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 : 149742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149742 -330.26243 -330.26243 29.170664 9.8529349 20.028534 57.630524 -330.26243 0 149800 -330.26248 -330.26248 -5.1387268 -3.7166044 -5.4005797 -6.2989963 -330.26248 0 149900 -330.26248 -330.26248 -0.124646 -0.26940675 -0.090128314 -0.014402939 -330.26248 0 150000 -330.26248 -330.26248 -0.34077224 -0.17045548 -0.59578408 -0.25607714 -330.26248 0 150100 -330.26248 -330.26248 -0.00185223 0.0060416445 0.0013451954 -0.01294353 -330.26248 0 150158 -330.26248 -330.26248 2.5775316e-05 0.0073140356 -0.0093532887 0.002116579 -330.26248 0 Loop time of 0.361516 on 1 procs for 416 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.262426847 -330.262476087 -330.262476087 Force two-norm initial, final = 0.0822907 2.04425e-05 Force max component initial, final = 0.0714159 1.15909e-05 Final line search alpha, max atom move = 1 1.15909e-05 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30635 | 0.30635 | 0.30635 | 0.0 | 84.74 Neigh | 0.0076859 | 0.0076859 | 0.0076859 | 0.0 | 2.13 Comm | 0.010817 | 0.010817 | 0.010817 | 0.0 | 2.99 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00045204 | 0.00045204 | 0.00045204 | 0.0 | 0.13 Other | | 0.03614 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 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 : 150158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150158 -330.26393 -330.26393 -44.557845 -20.616679 -30.39099 -82.665867 -330.26393 0 150200 -330.26397 -330.26397 1.3092508 4.0761094 0.22441292 -0.37276977 -330.26397 0 150300 -330.26398 -330.26398 1.6177938 -1.1328091 2.4001592 3.5860312 -330.26398 0 150400 -330.26398 -330.26398 0.57131478 0.80520552 1.0165094 -0.10777058 -330.26398 0 150500 -330.26398 -330.26398 0.35832835 0.95905786 -0.45091858 0.56684577 -330.26398 0 150600 -330.26398 -330.26398 -0.11583964 -0.10710917 -0.13097788 -0.10943188 -330.26398 0 150700 -330.26398 -330.26398 -0.0045157917 -0.0038056738 -0.0037456458 -0.0059960556 -330.26398 0 150800 -330.26398 -330.26398 -0.00035668146 -0.00039211609 -0.00034382486 -0.00033410342 -330.26398 0 150900 -330.26398 -330.26398 -1.770361e-07 1.879029e-06 1.6963883e-06 -4.1065256e-06 -330.26398 0 150999 -330.26398 -330.26398 2.978046e-09 1.1699505e-08 -4.4614009e-10 -2.3192268e-09 -330.26398 0 Loop time of 0.953195 on 1 procs for 841 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 = -330.263925422 -330.263977899 -330.263977899 Force two-norm initial, final = 0.115461 1.53227e-11 Force max component initial, final = 0.102442 1.4498e-11 Final line search alpha, max atom move = 1 1.4498e-11 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77837 | 0.77837 | 0.77837 | 0.0 | 81.66 Neigh | 0.022582 | 0.022582 | 0.022582 | 0.0 | 2.37 Comm | 0.021333 | 0.021333 | 0.021333 | 0.0 | 2.24 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00089955 | 0.00089955 | 0.00089955 | 0.0 | 0.09 Other | | 0.1299 | | | 13.62 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: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 150999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150999 -330.2766 -330.2766 -107.42059 -30.976751 -78.134104 -213.15093 -330.2766 0 151000 -330.27661 -330.27661 36.845458 83.137643 52.47099 -25.072258 -330.27661 0 151100 -330.27694 -330.27694 0.30933222 0.97111442 1.4468615 -1.4899793 -330.27694 0 151200 -330.27694 -330.27694 0.30351158 0.1773869 0.98982891 -0.25668108 -330.27694 0 151300 -330.27694 -330.27694 -0.083558557 0.16246006 0.21212964 -0.62526538 -330.27694 0 151400 -330.27694 -330.27694 0.0083382985 0.032169836 0.0041266054 -0.011281546 -330.27694 0 151500 -330.27694 -330.27694 0.08524161 0.087583557 0.14937449 0.018766787 -330.27694 0 151600 -330.27694 -330.27694 0.0047370915 0.0052549064 -0.018961124 0.027917493 -330.27694 0 151700 -330.27694 -330.27694 0.0010167225 -0.0001993747 0.0017751524 0.0014743899 -330.27694 0 151780 -330.27694 -330.27694 -0.00069815163 -0.0006488818 -0.00068822635 -0.00075734674 -330.27694 0 Loop time of 0.889234 on 1 procs for 781 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 = -330.276598959 -330.276936619 -330.276936619 Force two-norm initial, final = 0.29289 1.50436e-06 Force max component initial, final = 0.264133 9.38493e-07 Final line search alpha, max atom move = 1 9.38493e-07 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74795 | 0.74795 | 0.74795 | 0.0 | 84.11 Neigh | 0.054472 | 0.054472 | 0.054472 | 0.0 | 6.13 Comm | 0.019738 | 0.019738 | 0.019738 | 0.0 | 2.22 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00086164 | 0.00086164 | 0.00086164 | 0.0 | 0.10 Other | | 0.06606 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 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 : 151780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151780 -330.29965 -330.29965 -147.29489 3.4989382 -120.85799 -324.5256 -330.29965 0 151800 -330.30035 -330.30035 -25.599888 -76.798992 -4.3736582 4.3729873 -330.30035 0 151900 -330.30046 -330.30046 2.3538269 1.1573595 1.8640217 4.0400995 -330.30046 0 152000 -330.30046 -330.30046 0.86333048 0.62369913 1.0632923 0.90300003 -330.30046 0 152100 -330.30046 -330.30046 -0.17839911 -0.11362978 -0.22748992 -0.19407763 -330.30046 0 152200 -330.30046 -330.30046 -0.17021291 -0.0034431145 -0.25562545 -0.25157017 -330.30046 0 152300 -330.30046 -330.30046 -0.018565846 -0.073563317 -0.065645387 0.083511166 -330.30046 0 152400 -330.30046 -330.30046 -0.039043467 -0.034690056 -0.01888338 -0.063556965 -330.30046 0 152500 -330.30046 -330.30046 0.0034333417 0.066266503 -0.090827531 0.034861054 -330.30046 0 152600 -330.30046 -330.30046 0.00049356916 0.002586389 0.00050565617 -0.0016113377 -330.30046 0 152700 -330.30046 -330.30046 1.1942534e-06 -1.2789616e-05 -3.5216285e-06 1.9894005e-05 -330.30046 0 152800 -330.30046 -330.30046 2.9764418e-08 -6.3889914e-07 -1.7073021e-07 8.9892261e-07 -330.30046 0 152900 -330.30046 -330.30046 5.9092344e-09 5.8348107e-09 7.1029381e-09 4.7899545e-09 -330.30046 0 152908 -330.30046 -330.30046 2.9586663e-08 6.265015e-08 3.5888473e-08 -9.7786347e-09 -330.30046 0 Loop time of 1.2929 on 1 procs for 1128 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 = -330.299651844 -330.30046107 -330.30046107 Force two-norm initial, final = 0.443216 9.0721e-11 Force max component initial, final = 0.402111 7.76151e-11 Final line search alpha, max atom move = 1 7.76151e-11 Iterations, force evaluations = 1128 2256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0407 | 1.0407 | 1.0407 | 0.0 | 80.50 Neigh | 0.05029 | 0.05029 | 0.05029 | 0.0 | 3.89 Comm | 0.043359 | 0.043359 | 0.043359 | 0.0 | 3.35 Output | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.02 Modify | 0.0011537 | 0.0011537 | 0.0011537 | 0.0 | 0.09 Other | | 0.1571 | | | 12.15 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: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 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 : 152908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152908 -330.33117 -330.33117 -170.36125 64.135855 -158.68197 -416.53764 -330.33117 0 153000 -330.33252 -330.33252 -4.1391011 12.010456 -36.426112 11.998352 -330.33252 0 153100 -330.33254 -330.33254 -1.4884594 -1.275071 -1.5452499 -1.6450575 -330.33254 0 153200 -330.33254 -330.33254 0.44425625 0.72314356 0.59032317 0.019302003 -330.33254 0 153300 -330.33254 -330.33254 -0.0074743747 -0.013634644 -0.017988539 0.0092000589 -330.33254 0 153400 -330.33254 -330.33254 0.014242901 0.0087117663 0.016833095 0.017183842 -330.33254 0 153500 -330.33254 -330.33254 -2.7249527e-05 -6.5514654e-06 -1.7571509e-05 -5.7625606e-05 -330.33254 0 153600 -330.33254 -330.33254 1.3025624e-07 2.2456502e-07 -9.5749322e-09 1.7577864e-07 -330.33254 0 153700 -330.33254 -330.33254 -4.8124866e-08 -4.647973e-08 -4.8834829e-08 -4.9060039e-08 -330.33254 0 153711 -330.33254 -330.33254 8.0122338e-10 1.5626433e-08 1.1421475e-08 -2.4644237e-08 -330.33254 0 Loop time of 0.666371 on 1 procs for 803 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 = -330.331168884 -330.332541687 -330.332541687 Force two-norm initial, final = 0.575769 7.21716e-11 Force max component initial, final = 0.516058 3.05349e-11 Final line search alpha, max atom move = 1 3.05349e-11 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54937 | 0.54937 | 0.54937 | 0.0 | 82.44 Neigh | 0.033796 | 0.033796 | 0.033796 | 0.0 | 5.07 Comm | 0.020534 | 0.020534 | 0.020534 | 0.0 | 3.08 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.00077963 | 0.00077963 | 0.00077963 | 0.0 | 0.12 Other | | 0.06173 | | | 9.26 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: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 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 : 153711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153711 -330.36826 -330.36826 -188.04857 117.5575 -193.18985 -488.51335 -330.36826 0 153800 -330.37018 -330.37018 -9.9965933 -22.105841 5.3916793 -13.275619 -330.37018 0 153900 -330.3702 -330.3702 3.0004578 0.0075215602 5.6046515 3.3892004 -330.3702 0 154000 -330.3702 -330.3702 -0.23718073 -0.40780458 -0.16956403 -0.13417358 -330.3702 0 154100 -330.3702 -330.3702 0.0091601395 -0.37457773 0.49767716 -0.095619011 -330.3702 0 154200 -330.3702 -330.3702 -0.00060190768 -0.0038578535 0.0026917021 -0.00063957174 -330.3702 0 154300 -330.3702 -330.3702 -2.8423978e-05 -0.00016292094 -7.645556e-06 8.5294567e-05 -330.3702 0 154400 -330.3702 -330.3702 -4.2099411e-07 -1.8879757e-06 -2.7869951e-06 3.4119885e-06 -330.3702 0 154500 -330.3702 -330.3702 3.0044132e-09 3.4692632e-08 -7.0802253e-08 4.5122861e-08 -330.3702 0 154552 -330.3702 -330.3702 3.5939156e-08 4.1574949e-08 6.8879526e-09 5.9354567e-08 -330.3702 0 Loop time of 0.829357 on 1 procs for 841 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 = -330.36826124 -330.370204417 -330.370204417 Force two-norm initial, final = 0.687066 9.19206e-11 Force max component initial, final = 0.605146 7.35353e-11 Final line search alpha, max atom move = 1 7.35353e-11 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66178 | 0.66178 | 0.66178 | 0.0 | 79.79 Neigh | 0.047882 | 0.047882 | 0.047882 | 0.0 | 5.77 Comm | 0.037288 | 0.037288 | 0.037288 | 0.0 | 4.50 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.00082731 | 0.00082731 | 0.00082731 | 0.0 | 0.10 Other | | 0.08142 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14785 ave 14785 max 14785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14785 Ave neighs/atom = 127.457 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 : 154552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154552 -330.40729 -330.40729 -200.22068 150.57844 -223.9078 -527.33268 -330.40729 0 154600 -330.40952 -330.40952 -16.296143 -19.865314 -14.211116 -14.811999 -330.40952 0 154700 -330.40964 -330.40964 -0.26854646 -2.1673315 1.3324405 0.029251683 -330.40964 0 154800 -330.40964 -330.40964 -0.18642382 -0.052990441 -0.16572986 -0.34055116 -330.40964 0 154900 -330.40964 -330.40964 -0.38029967 -0.39143925 -0.038046727 -0.71141304 -330.40964 0 155000 -330.40964 -330.40964 0.041686274 0.047387126 0.053114156 0.02455754 -330.40964 0 155100 -330.40964 -330.40964 2.3265443e-05 -0.00014771183 4.8905853e-05 0.0001686023 -330.40964 0 155200 -330.40964 -330.40964 1.0060228e-06 1.0557201e-05 2.124714e-06 -9.6638469e-06 -330.40964 0 155300 -330.40964 -330.40964 -1.7276966e-09 -2.6325116e-08 4.8873629e-08 -2.7731602e-08 -330.40964 0 155327 -330.40964 -330.40964 9.6810079e-08 2.1567543e-07 1.2683336e-07 -5.2078548e-08 -330.40964 0 Loop time of 0.780355 on 1 procs for 775 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 = -330.407289041 -330.409638205 -330.409638205 Force two-norm initial, final = 0.754836 3.18396e-10 Force max component initial, final = 0.653134 2.67007e-10 Final line search alpha, max atom move = 1 2.67007e-10 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64216 | 0.64216 | 0.64216 | 0.0 | 82.29 Neigh | 0.02774 | 0.02774 | 0.02774 | 0.0 | 3.55 Comm | 0.019722 | 0.019722 | 0.019722 | 0.0 | 2.53 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.013499 | 0.013499 | 0.013499 | 0.0 | 1.73 Other | | 0.07708 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14793 ave 14793 max 14793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14793 Ave neighs/atom = 127.526 Neighbor list builds = 74 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 155327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155327 -330.44344 -330.44344 -194.26287 170.21858 -246.51456 -506.49263 -330.44344 0 155400 -330.4457 -330.4457 21.079696 15.948115 12.740054 34.550917 -330.4457 0 155500 -330.44575 -330.44575 -0.04533578 0.55479813 -0.86682688 0.17602141 -330.44575 0 155600 -330.44575 -330.44575 -0.0057130875 -0.041019901 0.13397499 -0.11009436 -330.44575 0 155700 -330.44575 -330.44575 0.00098884657 -0.016693495 -0.0082392003 0.027899235 -330.44575 0 155754 -330.44575 -330.44575 -0.082599823 -0.12171422 -0.13976161 0.01367636 -330.44575 0 Loop time of 0.553801 on 1 procs for 427 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 = -330.443442662 -330.445749481 -330.445749481 Force two-norm initial, final = 0.74861 0.000231672 Force max component initial, final = 0.627217 0.000173075 Final line search alpha, max atom move = 1 0.000173075 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46026 | 0.46026 | 0.46026 | 0.0 | 83.11 Neigh | 0.028981 | 0.028981 | 0.028981 | 0.0 | 5.23 Comm | 0.012993 | 0.012993 | 0.012993 | 0.0 | 2.35 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Modify | 0.00050116 | 0.00050116 | 0.00050116 | 0.0 | 0.09 Other | | 0.05099 | | | 9.21 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: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 155754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155754 -330.4701 -330.4701 -154.55905 184.71326 -253.63789 -394.75252 -330.4701 0 155800 -330.47159 -330.47159 -7.7622729 2.5232556 -16.495413 -9.3146616 -330.47159 0 155900 -330.47169 -330.47169 4.5513659 12.034528 0.87524985 0.74432029 -330.47169 0 156000 -330.47169 -330.47169 -1.0246593 -0.21271742 -1.8514155 -1.0098452 -330.47169 0 156100 -330.47169 -330.47169 -0.23476174 -0.54451283 -0.20151933 0.041746928 -330.47169 0 156200 -330.47169 -330.47169 0.41427867 0.10715131 0.69039367 0.44529103 -330.47169 0 156300 -330.47169 -330.47169 0.11107233 0.11130488 0.113342 0.10857012 -330.47169 0 156400 -330.47169 -330.47169 0.22215314 0.34027582 -0.00073416147 0.32691777 -330.47169 0 156500 -330.47169 -330.47169 0.042867428 0.064284969 0.071440664 -0.00712335 -330.47169 0 156600 -330.47169 -330.47169 0.0024334881 -0.012034516 0.0020037982 0.017331182 -330.47169 0 156700 -330.47169 -330.47169 0.00067826774 -0.0001337895 0.0012681095 0.00090048319 -330.47169 0 156800 -330.47169 -330.47169 0.0002672504 0.0002583408 0.00034219886 0.00020121155 -330.47169 0 156866 -330.47169 -330.47169 2.6238973e-07 -0.00010213425 0.00012062352 -1.7702104e-05 -330.47169 0 Loop time of 1.13186 on 1 procs for 1112 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 = -330.470096651 -330.471693813 -330.471693813 Force two-norm initial, final = 0.639403 2.0143e-07 Force max component initial, final = 0.488762 1.49363e-07 Final line search alpha, max atom move = 1 1.49363e-07 Iterations, force evaluations = 1112 2224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93319 | 0.93319 | 0.93319 | 0.0 | 82.45 Neigh | 0.067565 | 0.067565 | 0.067565 | 0.0 | 5.97 Comm | 0.043818 | 0.043818 | 0.043818 | 0.0 | 3.87 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.02 Modify | 0.0011311 | 0.0011311 | 0.0011311 | 0.0 | 0.10 Other | | 0.08597 | | | 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: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 156866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156866 -330.47927 -330.47927 -68.735886 197.30361 -235.51685 -167.99442 -330.47927 0 156900 -330.47971 -330.47971 -7.1927373 -3.0823021 0.28157579 -18.777486 -330.47971 0 157000 -330.47975 -330.47975 -2.8943974 -4.677972 -4.7093176 0.70409734 -330.47975 0 157100 -330.47976 -330.47976 -0.074339552 -0.18813614 0.047888666 -0.082771175 -330.47976 0 157200 -330.47976 -330.47976 -1.3222804 -1.0491269 -1.0440182 -1.8736959 -330.47976 0 157300 -330.47976 -330.47976 0.012735554 -0.3832374 0.3468306 0.07461346 -330.47976 0 157400 -330.47976 -330.47976 0.0099669612 -0.012823552 0.0318474 0.010877036 -330.47976 0 157500 -330.47976 -330.47976 0.10135453 0.10558969 0.068022764 0.13045114 -330.47976 0 157568 -330.47976 -330.47976 0.0066143392 0.0075244531 0.0087395008 0.0035790638 -330.47976 0 Loop time of 0.869299 on 1 procs for 702 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 = -330.479271041 -330.479758275 -330.479758275 Force two-norm initial, final = 0.439084 2.86398e-05 Force max component initial, final = 0.291565 1.08216e-05 Final line search alpha, max atom move = 1 1.08216e-05 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71179 | 0.71179 | 0.71179 | 0.0 | 81.88 Neigh | 0.054561 | 0.054561 | 0.054561 | 0.0 | 6.28 Comm | 0.019397 | 0.019397 | 0.019397 | 0.0 | 2.23 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.02 Modify | 0.00069141 | 0.00069141 | 0.00069141 | 0.0 | 0.08 Other | | 0.08269 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 Neighbor list builds = 94 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 157568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157568 -330.46394 -330.46394 74.666923 224.36989 -194.71385 194.34473 -330.46394 0 157600 -330.46443 -330.46443 -0.89953505 -2.7990683 -3.1204676 3.2209308 -330.46443 0 157700 -330.46446 -330.46446 -0.32038371 -0.54853137 -2.0787965 1.6661768 -330.46446 0 157800 -330.46447 -330.46447 0.2685917 0.051238963 -0.26363458 1.0181707 -330.46447 0 157900 -330.46447 -330.46447 0.42239933 -0.0074961614 1.5354071 -0.26071297 -330.46447 0 158000 -330.46447 -330.46447 0.18385753 0.28496749 -0.048212847 0.31481796 -330.46447 0 158100 -330.46447 -330.46447 0.097069806 0.057009759 0.11150873 0.12269093 -330.46447 0 158200 -330.46447 -330.46447 0.090773738 0.13142166 0.084383444 0.056516108 -330.46447 0 158300 -330.46447 -330.46447 -0.0019073014 -0.0089335006 0.00089650599 0.0023150902 -330.46447 0 158400 -330.46447 -330.46447 -0.00037202724 -0.00039586424 -0.00035574123 -0.00036447626 -330.46447 0 158500 -330.46447 -330.46447 -1.6455347e-05 -2.6804209e-05 -5.5736943e-06 -1.6988138e-05 -330.46447 0 158532 -330.46447 -330.46447 2.0653705e-07 2.0443279e-07 2.201268e-07 1.9505155e-07 -330.46447 0 Loop time of 1.05811 on 1 procs for 964 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 = -330.463943202 -330.464465869 -330.464465869 Force two-norm initial, final = 0.445898 7.75419e-10 Force max component initial, final = 0.277746 2.72594e-10 Final line search alpha, max atom move = 1 2.72594e-10 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9177 | 0.9177 | 0.9177 | 0.0 | 86.73 Neigh | 0.023879 | 0.023879 | 0.023879 | 0.0 | 2.26 Comm | 0.024036 | 0.024036 | 0.024036 | 0.0 | 2.27 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.02 Modify | 0.0010262 | 0.0010262 | 0.0010262 | 0.0 | 0.10 Other | | 0.09129 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 158532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158532 -330.41867 -330.41867 293.47886 295.91018 -153.63813 738.16452 -330.41867 0 158600 -330.42289 -330.42289 -5.5434919 -14.648461 -0.29764811 -1.6843666 -330.42289 0 158700 -330.42296 -330.42296 -0.60784079 -0.56061879 0.006717229 -1.2696208 -330.42296 0 158800 -330.42296 -330.42296 1.4719956 4.1118458 0.31943159 -0.015290541 -330.42296 0 158900 -330.42296 -330.42296 -0.10795177 -0.17846953 -0.0071482435 -0.13823752 -330.42296 0 159000 -330.42296 -330.42296 0.18421492 0.18722606 0.053160047 0.31225867 -330.42296 0 159100 -330.42296 -330.42296 0.076971434 0.057757479 0.11148722 0.061669603 -330.42296 0 159200 -330.42296 -330.42296 0.081926124 0.11153712 0.0824705 0.051770751 -330.42296 0 159300 -330.42296 -330.42296 0.0092905458 0.15679383 -0.47560502 0.34668283 -330.42296 0 159400 -330.42296 -330.42296 0.013502378 0.018902209 0.014367606 0.0072373183 -330.42296 0 159500 -330.42296 -330.42296 0.00021383071 -0.0031847153 0.0016523449 0.0021738625 -330.42296 0 159600 -330.42296 -330.42296 -0.0014266115 -0.00093767108 -0.00099236249 -0.002349801 -330.42296 0 159700 -330.42296 -330.42296 2.5240287e-07 2.6222556e-07 2.3613909e-07 2.5884396e-07 -330.42296 0 159800 -330.42296 -330.42296 1.1010584e-08 -2.6762769e-09 2.6071538e-08 9.6364904e-09 -330.42296 0 159900 -330.42296 -330.42296 3.8022539e-09 2.254528e-09 3.205776e-09 5.9464576e-09 -330.42296 0 159908 -330.42296 -330.42296 1.1423909e-08 7.792669e-09 -4.1722553e-09 3.0651314e-08 -330.42296 0 Loop time of 1.74116 on 1 procs for 1376 steps with 116 atoms 62.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.418673229 -330.422963449 -330.422963449 Force two-norm initial, final = 1.03533 4.05129e-11 Force max component initial, final = 0.913829 3.79375e-11 Final line search alpha, max atom move = 1 3.79375e-11 Iterations, force evaluations = 1376 2752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4476 | 1.4476 | 1.4476 | 0.0 | 83.14 Neigh | 0.031141 | 0.031141 | 0.031141 | 0.0 | 1.79 Comm | 0.081446 | 0.081446 | 0.081446 | 0.0 | 4.68 Output | 0.0002687 | 0.0002687 | 0.0002687 | 0.0 | 0.02 Modify | 0.0013578 | 0.0013578 | 0.0013578 | 0.0 | 0.08 Other | | 0.1793 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14789 ave 14789 max 14789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14789 Ave neighs/atom = 127.491 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 : 159908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159908 -330.34758 -330.34758 440.87467 286.3131 -107.56684 1143.8778 -330.34758 0 160000 -330.35675 -330.35675 19.111009 20.22801 43.50935 -6.404334 -330.35675 0 160100 -330.35678 -330.35678 0.23738771 0.96959028 0.25761316 -0.51504031 -330.35678 0 160200 -330.35678 -330.35678 0.08516191 -0.4423411 0.57787671 0.11995012 -330.35678 0 160300 -330.35678 -330.35678 -0.10172313 0.08625176 -0.11245541 -0.27896575 -330.35678 0 160400 -330.35678 -330.35678 0.08366059 0.04354347 0.10171671 0.10572159 -330.35678 0 160440 -330.35678 -330.35678 -0.0041503462 -0.031921186 0.007445628 0.01202452 -330.35678 0 Loop time of 0.606133 on 1 procs for 532 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 = -330.347578319 -330.356777772 -330.356777772 Force two-norm initial, final = 1.51935 4.46538e-05 Force max component initial, final = 1.4164 3.95405e-05 Final line search alpha, max atom move = 1 3.95405e-05 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47694 | 0.47694 | 0.47694 | 0.0 | 78.69 Neigh | 0.067429 | 0.067429 | 0.067429 | 0.0 | 11.12 Comm | 0.01576 | 0.01576 | 0.01576 | 0.0 | 2.60 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.02 Modify | 0.00056052 | 0.00056052 | 0.00056052 | 0.0 | 0.09 Other | | 0.04535 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 Neighbor list builds = 86 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 160440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160440 -330.26084 -330.26084 500.9007 217.75287 -60.878202 1345.8274 -330.26084 0 160500 -330.27279 -330.27279 -102.70057 -178.45853 5.5471738 -135.19035 -330.27279 0 160600 -330.27298 -330.27298 -0.18121548 -0.17238304 -0.33466206 -0.036601328 -330.27298 0 160700 -330.27298 -330.27298 0.6139998 0.19704614 0.12208344 1.5228698 -330.27298 0 160800 -330.27298 -330.27298 0.20372749 0.13739925 0.26987424 0.20390898 -330.27298 0 160900 -330.27298 -330.27298 -0.0031155002 -0.011628135 0.0070412212 -0.0047595872 -330.27298 0 161000 -330.27298 -330.27298 -1.2236965e-05 0.00029137712 -0.00030522244 -2.2865576e-05 -330.27298 0 161023 -330.27298 -330.27298 -0.00028390839 0.0024948948 -0.0014802388 -0.0018663812 -330.27298 0 Loop time of 0.535978 on 1 procs for 583 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.260840002 -330.272980958 -330.272980958 Force two-norm initial, final = 1.75447 4.39849e-06 Force max component initial, final = 1.66697 3.09181e-06 Final line search alpha, max atom move = 1 3.09181e-06 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43058 | 0.43058 | 0.43058 | 0.0 | 80.34 Neigh | 0.037058 | 0.037058 | 0.037058 | 0.0 | 6.91 Comm | 0.01701 | 0.01701 | 0.01701 | 0.0 | 3.17 Output | 0.00012851 | 0.00012851 | 0.00012851 | 0.0 | 0.02 Modify | 0.0006249 | 0.0006249 | 0.0006249 | 0.0 | 0.12 Other | | 0.05058 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3426 ave 3426 max 3426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 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 : 161023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161023 -330.16649 -330.16649 520.08673 146.04933 -18.742033 1432.9529 -330.16649 0 161100 -330.17967 -330.17967 -7.2346217 -69.575175 78.309954 -30.438644 -330.17967 0 161200 -330.17978 -330.17978 -0.80055664 -1.2062947 -1.5901345 0.39475925 -330.17978 0 161300 -330.17978 -330.17978 -1.2977384 -2.0520643 -0.5827427 -1.2584083 -330.17978 0 161400 -330.17978 -330.17978 -0.066304865 -0.037129905 -0.096234649 -0.065550042 -330.17978 0 161500 -330.17978 -330.17978 -0.0074353092 -0.0083419892 -0.0052055661 -0.0087583723 -330.17978 0 161544 -330.17978 -330.17978 -0.00013537651 -4.2205252e-06 -0.00055203633 0.00015012731 -330.17978 0 Loop time of 0.762807 on 1 procs for 521 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 = -330.166487072 -330.179784213 -330.179784213 Force two-norm initial, final = 1.85313 1.79282e-06 Force max component initial, final = 1.7755 6.84295e-07 Final line search alpha, max atom move = 1 6.84295e-07 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59862 | 0.59862 | 0.59862 | 0.0 | 78.48 Neigh | 0.056727 | 0.056727 | 0.056727 | 0.0 | 7.44 Comm | 0.014906 | 0.014906 | 0.014906 | 0.0 | 1.95 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.01 Modify | 0.00052691 | 0.00052691 | 0.00052691 | 0.0 | 0.07 Other | | 0.09194 | | | 12.05 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: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 Neighbor list builds = 113 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 161544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161544 -330.07139 -330.07139 515.36696 86.781817 13.229051 1446.09 -330.07139 0 161600 -330.08431 -330.08431 85.093433 49.90886 105.79749 99.57395 -330.08431 0 161700 -330.08449 -330.08449 -0.74623995 -0.73490547 0.45863314 -1.9624475 -330.08449 0 161800 -330.08449 -330.08449 1.633978 1.9596076 1.7290091 1.2133172 -330.08449 0 161900 -330.08449 -330.08449 -0.13614548 -1.3215218 -0.78224127 1.6953266 -330.08449 0 162000 -330.08449 -330.08449 0.00055070997 0.034215828 -0.038502025 0.0059383271 -330.08449 0 162100 -330.08449 -330.08449 -3.6853784e-06 3.8223398e-05 -8.6837158e-05 3.7557625e-05 -330.08449 0 162200 -330.08449 -330.08449 -1.7976808e-08 -5.7455842e-06 2.7477806e-07 5.4168758e-06 -330.08449 0 162300 -330.08449 -330.08449 1.2548199e-08 1.4910965e-07 2.5206459e-08 -1.3667151e-07 -330.08449 0 162309 -330.08449 -330.08449 -1.154613e-08 2.057758e-07 1.7957542e-07 -4.1998961e-07 -330.08449 0 Loop time of 1.27528 on 1 procs for 765 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 = -330.071391594 -330.08448751 -330.08448751 Force two-norm initial, final = 1.86327 6.25829e-10 Force max component initial, final = 1.79244 5.20453e-10 Final line search alpha, max atom move = 1 5.20453e-10 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98664 | 0.98664 | 0.98664 | 0.0 | 77.37 Neigh | 0.11634 | 0.11634 | 0.11634 | 0.0 | 9.12 Comm | 0.053056 | 0.053056 | 0.053056 | 0.0 | 4.16 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.00076675 | 0.00076675 | 0.00076675 | 0.0 | 0.06 Other | | 0.1183 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 162309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162309 -329.98076 -329.98076 492.80149 42.523199 33.863126 1402.0181 -329.98076 0 162400 -329.99255 -329.99255 -8.4430833 -3.5454613 -12.521251 -9.2625374 -329.99255 0 162500 -329.99267 -329.99267 -0.37324298 0.084873143 -0.89037421 -0.31422787 -329.99267 0 162600 -329.99268 -329.99268 0.57324432 1.1093083 -0.31183322 0.92225782 -329.99268 0 162700 -329.99268 -329.99268 0.011862204 0.11439784 0.12846703 -0.20727826 -329.99268 0 162800 -329.99268 -329.99268 -0.022604407 -0.018817361 -0.036658569 -0.012337291 -329.99268 0 162900 -329.99268 -329.99268 -0.0021873067 -0.0024755112 -0.0014778315 -0.0026085775 -329.99268 0 163000 -329.99268 -329.99268 -7.9986316e-05 -0.00010544994 -9.8807755e-05 -3.5701255e-05 -329.99268 0 163100 -329.99268 -329.99268 2.9687795e-08 3.091202e-07 -2.4803078e-07 2.7973968e-08 -329.99268 0 163148 -329.99268 -329.99268 3.3511058e-08 1.3023561e-08 4.507998e-08 4.2429634e-08 -329.99268 0 Loop time of 1.39736 on 1 procs for 839 steps with 116 atoms 53.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.980757174 -329.992677105 -329.992677105 Force two-norm initial, final = 1.80334 8.21151e-11 Force max component initial, final = 1.73847 5.59184e-11 Final line search alpha, max atom move = 1 5.59184e-11 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1524 | 1.1524 | 1.1524 | 0.0 | 82.47 Neigh | 0.11769 | 0.11769 | 0.11769 | 0.0 | 8.42 Comm | 0.03979 | 0.03979 | 0.03979 | 0.0 | 2.85 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.01 Modify | 0.00091839 | 0.00091839 | 0.00091839 | 0.0 | 0.07 Other | | 0.08636 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 110 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 163148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163148 -329.89799 -329.89799 455.67881 11.088383 45.471857 1310.4762 -329.89799 0 163200 -329.90786 -329.90786 -8.3391574 -8.6116431 -22.284015 5.8781855 -329.90786 0 163300 -329.90811 -329.90811 8.0554199 10.458526 4.5489843 9.158749 -329.90811 0 163400 -329.90812 -329.90812 0.7911429 0.99859357 1.4928292 -0.11799411 -329.90812 0 163500 -329.90812 -329.90812 -0.13968739 -0.064312946 0.069079616 -0.42382884 -329.90812 0 163600 -329.90812 -329.90812 -0.0055569898 -0.005544074 -0.0034732887 -0.0076536069 -329.90812 0 163614 -329.90812 -329.90812 0.0029635071 0.0025987167 0.0042535271 0.0020382775 -329.90812 0 Loop time of 0.723029 on 1 procs for 466 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 = -329.897988241 -329.908119508 -329.908119508 Force two-norm initial, final = 1.68428 7.68315e-06 Force max component initial, final = 1.62558 5.27803e-06 Final line search alpha, max atom move = 1 5.27803e-06 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54834 | 0.54834 | 0.54834 | 0.0 | 75.84 Neigh | 0.12061 | 0.12061 | 0.12061 | 0.0 | 16.68 Comm | 0.014395 | 0.014395 | 0.014395 | 0.0 | 1.99 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.01 Modify | 0.00052476 | 0.00052476 | 0.00052476 | 0.0 | 0.07 Other | | 0.03906 | | | 5.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 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 : 163614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163614 -329.82481 -329.82481 403.17288 -17.574289 47.286439 1179.8065 -329.82481 0 163700 -329.83275 -329.83275 17.01213 2.7124765 19.747592 28.576321 -329.83275 0 163800 -329.83285 -329.83285 0.47491537 0.66526087 -0.53328038 1.2927656 -329.83285 0 163900 -329.83285 -329.83285 0.48510238 0.97127299 0.09160412 0.39243004 -329.83285 0 164000 -329.83285 -329.83285 -0.37901114 -0.46953687 0.84194189 -1.5094384 -329.83285 0 164100 -329.83285 -329.83285 0.017911115 0.04982647 0.020826341 -0.016919466 -329.83285 0 164200 -329.83285 -329.83285 -0.20100269 -0.19883244 -0.31700648 -0.087169136 -329.83285 0 164300 -329.83285 -329.83285 -0.07732757 -0.082685459 -0.13511347 -0.01418378 -329.83285 0 164400 -329.83285 -329.83285 0.00088701324 0.00081266739 0.00094626721 0.00090210512 -329.83285 0 164500 -329.83285 -329.83285 3.0897967e-07 -9.6152516e-08 1.2807848e-06 -2.5769325e-07 -329.83285 0 164600 -329.83285 -329.83285 -1.7631284e-08 2.4222969e-09 -3.3455458e-08 -2.1860691e-08 -329.83285 0 164639 -329.83285 -329.83285 4.830468e-10 -4.161413e-09 -2.3052937e-10 5.8410827e-09 -329.83285 0 Loop time of 1.05302 on 1 procs for 1025 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 = -329.824807811 -329.832849674 -329.832849674 Force two-norm initial, final = 1.51598 9.99788e-12 Force max component initial, final = 1.46403 7.2473e-12 Final line search alpha, max atom move = 1 7.2473e-12 Iterations, force evaluations = 1025 2050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83743 | 0.83743 | 0.83743 | 0.0 | 79.53 Neigh | 0.035958 | 0.035958 | 0.035958 | 0.0 | 3.41 Comm | 0.041264 | 0.041264 | 0.041264 | 0.0 | 3.92 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.02 Modify | 0.0010114 | 0.0010114 | 0.0010114 | 0.0 | 0.10 Other | | 0.1372 | | | 13.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 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 : 164639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164639 -329.76156 -329.76156 339.6758 -44.497874 40.703675 1022.8216 -329.76156 0 164700 -329.76739 -329.76739 6.1591656 6.26882 5.9506435 6.2580334 -329.76739 0 164800 -329.76752 -329.76752 0.35249509 -0.92029208 5.084354 -3.1065766 -329.76752 0 164900 -329.76752 -329.76752 0.66070415 0.57642068 0.48761398 0.9180778 -329.76752 0 165000 -329.76752 -329.76752 -0.67783489 0.74626798 -0.64853693 -2.1312357 -329.76752 0 165100 -329.76752 -329.76752 -0.19013212 -0.46343257 -0.038243289 -0.068720484 -329.76752 0 165200 -329.76752 -329.76752 -0.14850964 0.009421902 -0.23652574 -0.21842508 -329.76752 0 165300 -329.76752 -329.76752 -0.012389666 -0.0020042606 -0.027855489 -0.0073092479 -329.76752 0 165400 -329.76752 -329.76752 -0.00019364674 -0.0019686412 -0.00067494792 0.0020626489 -329.76752 0 165488 -329.76752 -329.76752 -0.00011048593 -0.00016717211 7.9951083e-05 -0.00024423676 -329.76752 0 Loop time of 0.710574 on 1 procs for 849 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 = -329.761563237 -329.767524881 -329.767524881 Force two-norm initial, final = 1.31485 4.01833e-07 Force max component initial, final = 1.26965 3.03142e-07 Final line search alpha, max atom move = 1 3.03142e-07 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57488 | 0.57488 | 0.57488 | 0.0 | 80.90 Neigh | 0.047173 | 0.047173 | 0.047173 | 0.0 | 6.64 Comm | 0.021626 | 0.021626 | 0.021626 | 0.0 | 3.04 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.02 Modify | 0.00081825 | 0.00081825 | 0.00081825 | 0.0 | 0.12 Other | | 0.06592 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 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 : 165488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165488 -329.70805 -329.70805 274.0437 -60.948361 29.934072 853.1454 -329.70805 0 165500 -329.71169 -329.71169 -17.038763 -9.6509875 2.9060881 -44.371388 -329.71169 0 165600 -329.71216 -329.71216 -10.608831 1.4085828 -5.8854103 -27.349666 -329.71216 0 165700 -329.71217 -329.71217 0.29407837 0.86149636 -0.01464222 0.035380975 -329.71217 0 165800 -329.71217 -329.71217 -0.0052234163 -0.012688558 -0.015787921 0.01280623 -329.71217 0 165900 -329.71217 -329.71217 -5.8531663e-06 0.00021017258 -0.00034555279 0.00011782071 -329.71217 0 166000 -329.71217 -329.71217 6.2531712e-08 1.9629193e-07 -2.1947796e-07 2.1078117e-07 -329.71217 0 166100 -329.71217 -329.71217 -7.12119e-09 -1.2780903e-08 -8.1630934e-09 -4.1957406e-10 -329.71217 0 166107 -329.71217 -329.71217 2.328274e-09 1.740145e-10 6.7958734e-10 6.1312202e-09 -329.71217 0 Loop time of 0.48528 on 1 procs for 619 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.708048479 -329.712169206 -329.712169206 Force two-norm initial, final = 1.09801 1.18343e-11 Force max component initial, final = 1.05932 7.61223e-12 Final line search alpha, max atom move = 1 7.61223e-12 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3926 | 0.3926 | 0.3926 | 0.0 | 80.90 Neigh | 0.032091 | 0.032091 | 0.032091 | 0.0 | 6.61 Comm | 0.015629 | 0.015629 | 0.015629 | 0.0 | 3.22 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.03 Modify | 0.00055718 | 0.00055718 | 0.00055718 | 0.0 | 0.11 Other | | 0.04428 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 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 : 166107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166107 -329.66415 -329.66415 212.7353 -60.281191 18.194674 680.29242 -329.66415 0 166200 -329.66676 -329.66676 -17.843608 -38.224272 -2.2354597 -13.071093 -329.66676 0 166300 -329.66677 -329.66677 -0.0747391 -0.38959035 -0.01327979 0.17865284 -329.66677 0 166400 -329.66677 -329.66677 -0.074012304 0.75629864 -0.24239556 -0.73594 -329.66677 0 166500 -329.66677 -329.66677 0.020924374 0.1102916 -0.01471286 -0.032805623 -329.66677 0 166600 -329.66677 -329.66677 0.14038065 0.12491016 0.055315484 0.2409163 -329.66677 0 166700 -329.66677 -329.66677 0.0012483178 0.0010066994 -0.00093476086 0.0036730149 -329.66677 0 166800 -329.66677 -329.66677 0.0076035349 0.0066858495 0.012209192 0.0039155636 -329.66677 0 166822 -329.66677 -329.66677 8.0767254e-05 -0.0062357996 -0.0052659835 0.011744085 -329.66677 0 Loop time of 0.677481 on 1 procs for 715 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 = -329.66414945 -329.666771745 -329.666771745 Force two-norm initial, final = 0.87644 1.78644e-05 Force max component initial, final = 0.844895 1.45846e-05 Final line search alpha, max atom move = 1 1.45846e-05 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54968 | 0.54968 | 0.54968 | 0.0 | 81.14 Neigh | 0.027089 | 0.027089 | 0.027089 | 0.0 | 4.00 Comm | 0.017143 | 0.017143 | 0.017143 | 0.0 | 2.53 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00066662 | 0.00066662 | 0.00066662 | 0.0 | 0.10 Other | | 0.08276 | | | 12.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14668 ave 14668 max 14668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14668 Ave neighs/atom = 126.448 Neighbor list builds = 74 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 166822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166822 -329.6301 -329.6301 159.66483 -39.390427 7.9597934 510.42513 -329.6301 0 166900 -329.63158 -329.63158 -2.5613551 -2.7464136 4.0226028 -8.9602545 -329.63158 0 167000 -329.63159 -329.63159 1.1232754 1.9417165 0.85440613 0.57370344 -329.63159 0 167100 -329.63159 -329.63159 0.6762467 0.6487568 0.53530202 0.84468129 -329.63159 0 167200 -329.63159 -329.63159 0.26424353 0.044604646 -0.51636096 1.2644869 -329.63159 0 167300 -329.63159 -329.63159 -0.0011033684 -0.00090323131 0.0041121982 -0.006519072 -329.63159 0 167400 -329.63159 -329.63159 0.015771272 0.010758262 0.014022097 0.022533458 -329.63159 0 167493 -329.63159 -329.63159 3.2318641e-06 0.00015832549 3.6170633e-05 -0.00018480053 -329.63159 0 Loop time of 0.479094 on 1 procs for 671 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.630103093 -329.631592598 -329.631592598 Force two-norm initial, final = 0.656976 1.01341e-06 Force max component initial, final = 0.634043 2.29545e-07 Final line search alpha, max atom move = 1 2.29545e-07 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39444 | 0.39444 | 0.39444 | 0.0 | 82.33 Neigh | 0.026915 | 0.026915 | 0.026915 | 0.0 | 5.62 Comm | 0.014884 | 0.014884 | 0.014884 | 0.0 | 3.11 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00056386 | 0.00056386 | 0.00056386 | 0.0 | 0.12 Other | | 0.04218 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14677 ave 14677 max 14677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14677 Ave neighs/atom = 126.526 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 : 167493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167493 -329.60656 -329.60656 112.77711 -7.111649 1.0531341 344.38983 -329.60656 0 167500 -329.60704 -329.60704 -16.211595 -9.038233 -12.65438 -26.942173 -329.60704 0 167600 -329.60725 -329.60725 -0.99697236 -1.1130662 0.16694837 -2.0447993 -329.60725 0 167700 -329.60726 -329.60726 0.48665523 0.011283646 -0.33337149 1.7820535 -329.60726 0 167800 -329.60726 -329.60726 0.088567817 0.08992905 0.091010123 0.08476428 -329.60726 0 167900 -329.60726 -329.60726 -0.00020789822 -0.0084205888 -0.0048262144 0.012623109 -329.60726 0 167973 -329.60726 -329.60726 4.1420364e-05 3.6139723e-05 7.029947e-05 1.7821899e-05 -329.60726 0 Loop time of 0.362254 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 = -329.606563721 -329.607256864 -329.607256864 Force two-norm initial, final = 0.442294 2.49233e-07 Force max component initial, final = 0.427857 8.73469e-08 Final line search alpha, max atom move = 1 8.73469e-08 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29463 | 0.29463 | 0.29463 | 0.0 | 81.33 Neigh | 0.022783 | 0.022783 | 0.022783 | 0.0 | 6.29 Comm | 0.011474 | 0.011474 | 0.011474 | 0.0 | 3.17 Output | 8.9407e-05 | 8.9407e-05 | 8.9407e-05 | 0.0 | 0.02 Modify | 0.00041413 | 0.00041413 | 0.00041413 | 0.0 | 0.11 Other | | 0.03286 | | | 9.07 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: 14677 ave 14677 max 14677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14677 Ave neighs/atom = 126.526 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 : 167973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167973 -329.59435 -329.59435 62.379047 11.671888 -1.6532558 177.11851 -329.59435 0 168000 -329.59454 -329.59454 0.47257435 0.05173894 1.5177006 -0.15171649 -329.59454 0 168100 -329.59455 -329.59455 -1.0723366 -2.1826706 -0.93870354 -0.095635657 -329.59455 0 168200 -329.59455 -329.59455 -0.14240084 -0.019852192 -0.22602062 -0.18132972 -329.59455 0 168300 -329.59455 -329.59455 -0.080447187 -0.0051437257 -0.15027149 -0.085926344 -329.59455 0 168400 -329.59455 -329.59455 7.5359147e-05 0.0016060527 0.00093734452 -0.0023173198 -329.59455 0 168500 -329.59455 -329.59455 -2.7413182e-05 -4.0331841e-05 -1.9561785e-05 -2.234592e-05 -329.59455 0 168560 -329.59455 -329.59455 1.9176496e-08 1.0550828e-06 -6.9891595e-07 -2.9863739e-07 -329.59455 0 Loop time of 0.554224 on 1 procs for 587 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 = -329.59435179 -329.594548751 -329.594548751 Force two-norm initial, final = 0.228365 1.62439e-09 Force max component initial, final = 0.220068 1.31099e-09 Final line search alpha, max atom move = 1 1.31099e-09 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48588 | 0.48588 | 0.48588 | 0.0 | 87.67 Neigh | 0.012837 | 0.012837 | 0.012837 | 0.0 | 2.32 Comm | 0.013371 | 0.013371 | 0.013371 | 0.0 | 2.41 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00054049 | 0.00054049 | 0.00054049 | 0.0 | 0.10 Other | | 0.04149 | | | 7.49 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: 14657 ave 14657 max 14657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14657 Ave neighs/atom = 126.353 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 : 168560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168560 -329.59396 -329.59396 2.123087 1.6941597 -1.2698827 5.9449841 -329.59396 0 168600 -329.59397 -329.59397 2.5611387 2.2372536 3.1317708 2.3143917 -329.59397 0 168700 -329.59397 -329.59397 -0.17664065 -0.23557861 -0.11388387 -0.18045946 -329.59397 0 168800 -329.59397 -329.59397 -0.031509959 -0.058951672 -0.010123856 -0.02545435 -329.59397 0 168900 -329.59397 -329.59397 -0.0061679188 -0.0028285351 -0.0099161098 -0.0057591116 -329.59397 0 169000 -329.59397 -329.59397 -1.6572715e-07 4.7472621e-05 -4.9240795e-05 1.270993e-06 -329.59397 0 169100 -329.59397 -329.59397 -4.5522661e-08 -1.8098448e-08 -2.339858e-08 -9.5070955e-08 -329.59397 0 169192 -329.59397 -329.59397 2.5583533e-09 -3.7137544e-10 1.8634645e-08 -1.058821e-08 -329.59397 0 Loop time of 0.541193 on 1 procs for 632 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 = -329.593956992 -329.59397063 -329.59397063 Force two-norm initial, final = 0.0173999 3.59636e-11 Force max component initial, final = 0.007387 2.31548e-11 Final line search alpha, max atom move = 1 2.31548e-11 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46611 | 0.46611 | 0.46611 | 0.0 | 86.13 Neigh | 0.003783 | 0.003783 | 0.003783 | 0.0 | 0.70 Comm | 0.013629 | 0.013629 | 0.013629 | 0.0 | 2.52 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00057626 | 0.00057626 | 0.00057626 | 0.0 | 0.11 Other | | 0.05697 | | | 10.53 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: 14665 ave 14665 max 14665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14665 Ave neighs/atom = 126.422 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 : 169192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169192 -329.60539 -329.60539 -57.234357 -10.878496 -0.58223407 -160.24234 -329.60539 0 169200 -329.60552 -329.60552 2.2925284 2.1460605 8.6621936 -3.930669 -329.60552 0 169300 -329.60555 -329.60555 1.35231 1.1559055 1.275452 1.6255724 -329.60555 0 169400 -329.60555 -329.60555 0.15223369 -0.19018289 -0.10875331 0.75563728 -329.60555 0 169500 -329.60555 -329.60555 0.77951729 1.0008709 1.0754494 0.26223157 -329.60555 0 169600 -329.60555 -329.60555 0.18976496 0.01105814 0.13151687 0.42671986 -329.60555 0 169700 -329.60555 -329.60555 0.0048895809 0.0085360013 -0.00012044045 0.0062531818 -329.60555 0 169800 -329.60555 -329.60555 0.0015528431 0.0022335549 0.0013421065 0.0010828679 -329.60555 0 169900 -329.60555 -329.60555 1.6152586e-07 3.3751221e-05 -2.28657e-05 -1.0400944e-05 -329.60555 0 170000 -329.60555 -329.60555 7.6781411e-07 6.1737135e-07 6.6701713e-07 1.0190538e-06 -329.60555 0 170094 -329.60555 -329.60555 4.8124632e-09 3.4200804e-09 7.0015793e-09 4.0157301e-09 -329.60555 0 Loop time of 0.823856 on 1 procs for 902 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 = -329.605387632 -329.605553805 -329.605553805 Force two-norm initial, final = 0.206542 1.17742e-11 Force max component initial, final = 0.199111 8.69935e-12 Final line search alpha, max atom move = 1 8.69935e-12 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69318 | 0.69318 | 0.69318 | 0.0 | 84.14 Neigh | 0.012493 | 0.012493 | 0.012493 | 0.0 | 1.52 Comm | 0.051931 | 0.051931 | 0.051931 | 0.0 | 6.30 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.02 Modify | 0.00090528 | 0.00090528 | 0.00090528 | 0.0 | 0.11 Other | | 0.0652 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14661 ave 14661 max 14661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14661 Ave neighs/atom = 126.388 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 : 170094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170094 -329.62824 -329.62824 -104.01401 3.4792097 -2.4793695 -313.04187 -329.62824 0 170100 -329.62873 -329.62873 41.570472 -3.49302 27.668976 100.53546 -329.62873 0 170200 -329.62885 -329.62885 0.22336539 -4.8018442 5.788393 -0.31645268 -329.62885 0 170300 -329.62886 -329.62886 -0.063093374 0.066908224 -0.080967303 -0.17522104 -329.62886 0 170400 -329.62886 -329.62886 0.012739724 -0.047931289 0.033492687 0.052657774 -329.62886 0 170500 -329.62886 -329.62886 -0.0011765443 0.00057483943 0.00038869399 -0.0044931662 -329.62886 0 170600 -329.62886 -329.62886 -1.3420054e-05 -0.00020257625 0.0002368972 -7.458111e-05 -329.62886 0 170700 -329.62886 -329.62886 -3.6103296e-07 4.2553368e-06 -5.4696811e-07 -4.7914675e-06 -329.62886 0 170800 -329.62886 -329.62886 1.8221951e-09 -1.2417168e-09 -8.2769091e-09 1.4985211e-08 -329.62886 0 170832 -329.62886 -329.62886 -1.0379135e-08 -1.279185e-08 -3.5279204e-09 -1.4817633e-08 -329.62886 0 Loop time of 1.19131 on 1 procs for 738 steps with 116 atoms 52.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.628242455 -329.628856365 -329.628856365 Force two-norm initial, final = 0.402037 2.77678e-11 Force max component initial, final = 0.388953 1.84112e-11 Final line search alpha, max atom move = 1 1.84112e-11 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0165 | 1.0165 | 1.0165 | 0.0 | 85.33 Neigh | 0.036025 | 0.036025 | 0.036025 | 0.0 | 3.02 Comm | 0.031729 | 0.031729 | 0.031729 | 0.0 | 2.66 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00085568 | 0.00085568 | 0.00085568 | 0.0 | 0.07 Other | | 0.1061 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14675 ave 14675 max 14675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14675 Ave neighs/atom = 126.509 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 : 170832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170832 -329.66182 -329.66182 -143.96385 33.461716 -8.3269001 -457.02637 -329.66182 0 170900 -329.66313 -329.66313 7.7194258 4.5468591 9.6466909 8.9647274 -329.66313 0 171000 -329.66315 -329.66315 -0.26251311 -1.5414594 -0.6408302 1.3947502 -329.66315 0 171100 -329.66315 -329.66315 -0.26507506 -0.2713222 -0.25775281 -0.26615017 -329.66315 0 171200 -329.66315 -329.66315 -0.023489056 -0.016358144 -0.034582014 -0.01952701 -329.66315 0 171300 -329.66315 -329.66315 -0.00029432856 -0.0011978114 0.001642321 -0.0013274953 -329.66315 0 171331 -329.66315 -329.66315 6.6171745e-05 6.3973486e-05 6.2516845e-05 7.2024904e-05 -329.66315 0 Loop time of 0.813112 on 1 procs for 499 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 = -329.661818352 -329.663145295 -329.663145295 Force two-norm initial, final = 0.588287 1.63921e-07 Force max component initial, final = 0.567797 8.94862e-08 Final line search alpha, max atom move = 1 8.94862e-08 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70577 | 0.70577 | 0.70577 | 0.0 | 86.80 Neigh | 0.027125 | 0.027125 | 0.027125 | 0.0 | 3.34 Comm | 0.02634 | 0.02634 | 0.02634 | 0.0 | 3.24 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.0005126 | 0.0005126 | 0.0005126 | 0.0 | 0.06 Other | | 0.05327 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14669 ave 14669 max 14669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14669 Ave neighs/atom = 126.457 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 : 171331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171331 -329.70555 -329.70555 -188.43798 53.095743 -17.378298 -601.0314 -329.70555 0 171400 -329.70786 -329.70786 7.2465496 4.9694814 -6.2101478 22.980315 -329.70786 0 171500 -329.70789 -329.70789 -5.2027465 -8.3595093 -1.5971444 -5.6515859 -329.70789 0 171600 -329.70789 -329.70789 -0.83103803 -2.048108 -0.16872974 -0.27627637 -329.70789 0 171700 -329.70789 -329.70789 -0.2528934 -0.4948543 0.31744593 -0.58127182 -329.70789 0 171800 -329.70789 -329.70789 -0.040933597 -0.074543922 -0.024725836 -0.023531033 -329.70789 0 171900 -329.70789 -329.70789 0.0020019287 0.0022907341 0.00060225441 0.0031127976 -329.70789 0 172000 -329.70789 -329.70789 -0.00023091646 -0.00028435046 -0.00017886662 -0.00022953229 -329.70789 0 172100 -329.70789 -329.70789 -1.7026716e-06 -1.3603173e-06 -2.2887247e-06 -1.4589728e-06 -329.70789 0 172188 -329.70789 -329.70789 -8.8117614e-09 -1.8538149e-09 -1.9594543e-08 -4.9869265e-09 -329.70789 0 Loop time of 0.827826 on 1 procs for 857 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 = -329.705551809 -329.707891327 -329.707891327 Force two-norm initial, final = 0.774439 2.68355e-11 Force max component initial, final = 0.746603 2.43366e-11 Final line search alpha, max atom move = 1 2.43366e-11 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68449 | 0.68449 | 0.68449 | 0.0 | 82.69 Neigh | 0.040577 | 0.040577 | 0.040577 | 0.0 | 4.90 Comm | 0.019731 | 0.019731 | 0.019731 | 0.0 | 2.38 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.02 Modify | 0.00077438 | 0.00077438 | 0.00077438 | 0.0 | 0.09 Other | | 0.08208 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14674 ave 14674 max 14674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14674 Ave neighs/atom = 126.5 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 : 172188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172188 -329.75938 -329.75938 -241.25194 51.959716 -27.815472 -747.90007 -329.75938 0 172200 -329.7625 -329.7625 188.54711 87.076519 418.40223 60.162598 -329.7625 0 172300 -329.76304 -329.76304 -2.6217378 -2.0357453 -2.1757826 -3.6536857 -329.76304 0 172400 -329.76308 -329.76308 -0.3454749 0.30315634 -0.45344573 -0.88613531 -329.76308 0 172500 -329.76308 -329.76308 0.077771658 0.31740442 -0.8162102 0.73212075 -329.76308 0 172600 -329.76308 -329.76308 0.0019500564 -0.035627386 -0.039353963 0.080831517 -329.76308 0 172700 -329.76308 -329.76308 0.0022653214 0.0021471888 0.0021285309 0.0025202445 -329.76308 0 172784 -329.76308 -329.76308 4.7288916e-06 2.8553197e-05 3.3971136e-05 -4.8337658e-05 -329.76308 0 Loop time of 0.526157 on 1 procs for 596 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 = -329.759380424 -329.763076818 -329.763076818 Force two-norm initial, final = 0.962158 9.42349e-08 Force max component initial, final = 0.928877 6.00401e-08 Final line search alpha, max atom move = 1 6.00401e-08 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3898 | 0.3898 | 0.3898 | 0.0 | 74.08 Neigh | 0.056584 | 0.056584 | 0.056584 | 0.0 | 10.75 Comm | 0.041575 | 0.041575 | 0.041575 | 0.0 | 7.90 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00049472 | 0.00049472 | 0.00049472 | 0.0 | 0.09 Other | | 0.03761 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 68 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 172784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172784 -329.82375 -329.82375 -298.64262 34.062639 -37.369696 -892.62079 -329.82375 0 172800 -329.82855 -329.82855 11.354228 1.7418556 0.32231366 31.998516 -329.82855 0 172900 -329.82911 -329.82911 9.3822986 20.071183 42.569889 -34.494176 -329.82911 0 173000 -329.82914 -329.82914 -1.2959319 -2.7730411 -0.94459347 -0.17016103 -329.82914 0 173100 -329.82914 -329.82914 0.82970139 0.9212027 -0.2053467 1.7732482 -329.82914 0 173200 -329.82914 -329.82914 0.03930272 0.043034686 0.032163846 0.042709627 -329.82914 0 173300 -329.82914 -329.82914 0.098137606 0.027228842 0.12845635 0.13872762 -329.82914 0 173400 -329.82914 -329.82914 0.063149652 0.10324362 0.021829945 0.06437539 -329.82914 0 173500 -329.82914 -329.82914 0.016434727 0.026276981 0.033130367 -0.010103167 -329.82914 0 173600 -329.82914 -329.82914 0.0011483001 0.00086907813 0.0015852829 0.0009905393 -329.82914 0 173691 -329.82914 -329.82914 -3.0010843e-05 -6.9812217e-06 -5.7180599e-05 -2.5870709e-05 -329.82914 0 Loop time of 0.97779 on 1 procs for 907 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 = -329.823753988 -329.829137698 -329.829137698 Force two-norm initial, final = 1.14633 8.01526e-08 Force max component initial, final = 1.10836 7.0982e-08 Final line search alpha, max atom move = 1 7.0982e-08 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82236 | 0.82236 | 0.82236 | 0.0 | 84.10 Neigh | 0.043558 | 0.043558 | 0.043558 | 0.0 | 4.45 Comm | 0.046849 | 0.046849 | 0.046849 | 0.0 | 4.79 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.02 Modify | 0.00087714 | 0.00087714 | 0.00087714 | 0.0 | 0.09 Other | | 0.06398 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 173691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173691 -329.89925 -329.89925 -352.15255 8.2829163 -43.296482 -1021.4441 -329.89925 0 173700 -329.90492 -329.90492 -82.766065 -47.401977 -172.68012 -28.216096 -329.90492 0 173800 -329.90648 -329.90648 -9.088271 0.53868026 -5.3030635 -22.50043 -329.90648 0 173900 -329.9065 -329.9065 -0.27070461 -0.40587388 -0.30587031 -0.10036966 -329.9065 0 174000 -329.9065 -329.9065 0.035883539 0.45055284 -0.18577623 -0.157126 -329.9065 0 174100 -329.9065 -329.9065 0.010407928 -0.016643963 0.027000632 0.020867115 -329.9065 0 174200 -329.9065 -329.9065 0.010543205 0.018689047 -0.0061569558 0.019097525 -329.9065 0 174300 -329.9065 -329.9065 0.0027015641 0.0017159106 0.0042993639 0.0020894178 -329.9065 0 174357 -329.9065 -329.9065 -0.00029440477 -0.00026797174 -0.00029539716 -0.00031984543 -329.9065 0 Loop time of 0.545209 on 1 procs for 666 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 = -329.899251319 -329.906502551 -329.906502551 Force two-norm initial, final = 1.31107 7.76991e-07 Force max component initial, final = 1.26795 3.97088e-07 Final line search alpha, max atom move = 1 3.97088e-07 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43338 | 0.43338 | 0.43338 | 0.0 | 79.49 Neigh | 0.046719 | 0.046719 | 0.046719 | 0.0 | 8.57 Comm | 0.016645 | 0.016645 | 0.016645 | 0.0 | 3.05 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.00059175 | 0.00059175 | 0.00059175 | 0.0 | 0.11 Other | | 0.04775 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 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 : 174357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174357 -329.98567 -329.98567 -390.45444 -14.524164 -42.033791 -1114.8054 -329.98567 0 174400 -329.99432 -329.99432 3.8153418 6.5150912 -5.1537647 10.084699 -329.99432 0 174500 -329.99465 -329.99465 0.73934211 0.83252766 1.0247142 0.36078449 -329.99465 0 174600 -329.99465 -329.99465 -0.0097390819 -0.043081532 0.1396824 -0.12581812 -329.99465 0 174700 -329.99465 -329.99465 -0.052308855 -0.10884787 0.11180699 -0.15988569 -329.99465 0 174800 -329.99465 -329.99465 0.001549739 -0.030628326 0.011371426 0.023906117 -329.99465 0 174845 -329.99465 -329.99465 0.0044971824 0.049811167 -0.0048825981 -0.031437022 -329.99465 0 Loop time of 0.371926 on 1 procs for 488 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.985667675 -329.994648755 -329.994648755 Force two-norm initial, final = 1.43195 7.41953e-05 Force max component initial, final = 1.38337 6.17776e-05 Final line search alpha, max atom move = 1 6.17776e-05 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29338 | 0.29338 | 0.29338 | 0.0 | 78.88 Neigh | 0.033152 | 0.033152 | 0.033152 | 0.0 | 8.91 Comm | 0.012326 | 0.012326 | 0.012326 | 0.0 | 3.31 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00045586 | 0.00045586 | 0.00045586 | 0.0 | 0.12 Other | | 0.03252 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 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 : 174845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174845 -330.0809 -330.0809 -408.49125 -32.743179 -31.758097 -1160.9725 -330.0809 0 174900 -330.09093 -330.09093 42.878868 99.858517 64.887759 -36.109673 -330.09093 0 175000 -330.09115 -330.09115 14.142047 9.544383 11.852401 21.029356 -330.09115 0 175100 -330.09116 -330.09116 -1.4153039 -2.9050939 -0.36592085 -0.97489714 -330.09116 0 175200 -330.09116 -330.09116 -0.21739404 -0.63531389 0.18875721 -0.20562545 -330.09116 0 175300 -330.09117 -330.09117 0.11066794 0.075442502 0.094544692 0.16201661 -330.09117 0 175400 -330.09117 -330.09117 0.20945947 0.17926697 0.24758208 0.20152934 -330.09117 0 175500 -330.09117 -330.09117 0.045148871 0.01971967 0.0079314826 0.10779546 -330.09117 0 175600 -330.09117 -330.09117 -0.0064189091 -0.0051195241 -0.0065848797 -0.0075523236 -330.09117 0 175699 -330.09117 -330.09117 1.595682e-05 -0.001190761 0.0013240187 -8.5387233e-05 -330.09117 0 Loop time of 0.814706 on 1 procs for 854 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 = -330.080899754 -330.091165179 -330.091165179 Force two-norm initial, final = 1.49347 2.21864e-06 Force max component initial, final = 1.44014 1.64181e-06 Final line search alpha, max atom move = 1 1.64181e-06 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67254 | 0.67254 | 0.67254 | 0.0 | 82.55 Neigh | 0.055588 | 0.055588 | 0.055588 | 0.0 | 6.82 Comm | 0.022589 | 0.022589 | 0.022589 | 0.0 | 2.77 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.02 Modify | 0.00079679 | 0.00079679 | 0.00079679 | 0.0 | 0.10 Other | | 0.06302 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 143 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 : 175699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175699 -330.18072 -330.18072 -410.47008 -57.529334 -13.786723 -1160.0942 -330.18072 0 175700 -330.18127 -330.18127 344.955 500.47524 516.81751 17.572265 -330.18127 0 175800 -330.19162 -330.19162 -2.6451888 -3.2167076 -12.916014 8.1971557 -330.19162 0 175900 -330.19165 -330.19165 -3.5807374 -4.6085608 -9.013909 2.8802578 -330.19165 0 176000 -330.19165 -330.19165 0.47967016 0.52516169 0.40212719 0.5117216 -330.19165 0 176100 -330.19165 -330.19165 0.011874965 0.012456052 0.010357223 0.012811621 -330.19165 0 176200 -330.19165 -330.19165 3.9787273e-07 4.1975179e-07 2.3135262e-06 -1.5396598e-06 -330.19165 0 176300 -330.19165 -330.19165 5.9946592e-10 6.6346048e-09 -3.0083424e-09 -1.8278647e-09 -330.19165 0 176400 -330.19165 -330.19165 1.3636876e-09 -4.0567901e-10 -5.2632641e-09 9.7600058e-09 -330.19165 0 176444 -330.19165 -330.19165 -7.7797174e-10 -1.8217015e-09 1.0428499e-09 -1.5550637e-09 -330.19165 0 Loop time of 1.02184 on 1 procs for 745 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 = -330.18072355 -330.191648214 -330.191648214 Force two-norm initial, final = 1.49568 5.01564e-12 Force max component initial, final = 1.43853 2.25763e-12 Final line search alpha, max atom move = 1 2.25763e-12 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86699 | 0.86699 | 0.86699 | 0.0 | 84.85 Neigh | 0.054889 | 0.054889 | 0.054889 | 0.0 | 5.37 Comm | 0.018675 | 0.018675 | 0.018675 | 0.0 | 1.83 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.00066853 | 0.00066853 | 0.00066853 | 0.0 | 0.07 Other | | 0.08047 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 176444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176444 -330.27924 -330.27924 -394.82387 -91.246215 13.542444 -1106.7678 -330.27924 0 176500 -330.2898 -330.2898 84.176579 15.884531 112.56641 124.07879 -330.2898 0 176600 -330.28994 -330.28994 0.71085458 -1.0272465 1.7295342 1.430276 -330.28994 0 176700 -330.28995 -330.28995 1.9045377 0.92020418 1.6065209 3.1868879 -330.28995 0 176800 -330.28995 -330.28995 0.36227338 -0.17074788 -0.30621271 1.5637807 -330.28995 0 176900 -330.28995 -330.28995 -0.14414492 0.07746864 -0.1399572 -0.3699462 -330.28995 0 177000 -330.28995 -330.28995 -0.087090752 -0.11643589 -0.015937234 -0.12889913 -330.28995 0 177100 -330.28995 -330.28995 -0.0045350406 -0.016414963 -0.00010077918 0.0029106206 -330.28995 0 177200 -330.28995 -330.28995 0.00036217075 0.00034570084 0.00026959953 0.00047121189 -330.28995 0 177300 -330.28995 -330.28995 1.0492641e-09 8.9787124e-09 5.8749278e-10 -6.4184129e-09 -330.28995 0 177341 -330.28995 -330.28995 -4.274102e-09 -8.1652402e-10 -2.702245e-09 -9.3035369e-09 -330.28995 0 Loop time of 0.948183 on 1 procs for 897 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 = -330.279241493 -330.289947048 -330.289947048 Force two-norm initial, final = 1.43212 1.69615e-11 Force max component initial, final = 1.37192 1.15355e-11 Final line search alpha, max atom move = 1 1.15355e-11 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70618 | 0.70618 | 0.70618 | 0.0 | 74.48 Neigh | 0.10578 | 0.10578 | 0.10578 | 0.0 | 11.16 Comm | 0.050586 | 0.050586 | 0.050586 | 0.0 | 5.34 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.02 Modify | 0.00081706 | 0.00081706 | 0.00081706 | 0.0 | 0.09 Other | | 0.08466 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14785 ave 14785 max 14785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14785 Ave neighs/atom = 127.457 Neighbor list builds = 110 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 : 177341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177341 -330.369 -330.369 -353.58362 -128.25245 50.88763 -983.38605 -330.369 0 177400 -330.37811 -330.37811 -6.8928162 -15.297996 42.511655 -47.892107 -330.37811 0 177500 -330.37826 -330.37826 1.770998 0.25227997 4.6665424 0.39417176 -330.37826 0 177600 -330.37827 -330.37827 -0.93944587 -0.73297111 0.11440438 -2.1997709 -330.37827 0 177700 -330.37827 -330.37827 -2.6484856 -2.3078397 -4.4297416 -1.2078756 -330.37827 0 177800 -330.37827 -330.37827 0.0001483006 0.0023618979 -1.8571315e-05 -0.0018984248 -330.37827 0 177900 -330.37827 -330.37827 0.00026868516 5.0260412e-05 0.00040059489 0.00035520018 -330.37827 0 178000 -330.37827 -330.37827 2.1770677e-08 -1.5834319e-08 -1.3686624e-07 2.1801259e-07 -330.37827 0 178100 -330.37827 -330.37827 -1.6980598e-07 -2.0151546e-07 -1.2716178e-07 -1.807407e-07 -330.37827 0 178122 -330.37827 -330.37827 5.1937559e-08 1.6199484e-08 3.4639237e-08 1.0497396e-07 -330.37827 0 Loop time of 1.03028 on 1 procs for 781 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 = -330.369003381 -330.378266628 -330.378266628 Force two-norm initial, final = 1.28176 1.39114e-10 Force max component initial, final = 1.21858 1.30117e-10 Final line search alpha, max atom move = 1 1.30117e-10 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87598 | 0.87598 | 0.87598 | 0.0 | 85.02 Neigh | 0.033954 | 0.033954 | 0.033954 | 0.0 | 3.30 Comm | 0.047558 | 0.047558 | 0.047558 | 0.0 | 4.62 Output | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 0.01 Modify | 0.00079203 | 0.00079203 | 0.00079203 | 0.0 | 0.08 Other | | 0.07186 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 88 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 178122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178122 -330.44163 -330.44163 -276.35719 -158.91538 93.376033 -763.53223 -330.44163 0 178200 -330.44794 -330.44794 0.36490761 2.1302097 -1.8733006 0.83781377 -330.44794 0 178300 -330.44801 -330.44801 -1.296317 -3.0556045 -2.5477868 1.7144404 -330.44801 0 178400 -330.44801 -330.44801 0.1002247 -0.87733289 -0.36165118 1.5396582 -330.44801 0 178500 -330.44801 -330.44801 -0.046243609 -0.07172746 -0.030150529 -0.036852836 -330.44801 0 178600 -330.44801 -330.44801 0.00011066725 0.0057686156 -0.0012034148 -0.0042331991 -330.44801 0 178700 -330.44801 -330.44801 0.00016464135 0.00034258659 0.00015801682 -6.6793716e-06 -330.44801 0 178800 -330.44801 -330.44801 1.468272e-06 1.3395318e-06 2.4831443e-06 5.8213999e-07 -330.44801 0 178900 -330.44801 -330.44801 -6.4287783e-09 -1.7442226e-08 4.9041389e-09 -6.7482473e-09 -330.44801 0 178903 -330.44801 -330.44801 1.301904e-09 8.8470861e-09 3.345368e-09 -8.2867421e-09 -330.44801 0 Loop time of 1.0477 on 1 procs for 781 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 = -330.441633368 -330.448013664 -330.448013664 Force two-norm initial, final = 1.01402 2.78697e-11 Force max component initial, final = 0.945866 1.09565e-11 Final line search alpha, max atom move = 1 1.09565e-11 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84842 | 0.84842 | 0.84842 | 0.0 | 80.98 Neigh | 0.081412 | 0.081412 | 0.081412 | 0.0 | 7.77 Comm | 0.036902 | 0.036902 | 0.036902 | 0.0 | 3.52 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.02 Modify | 0.00080943 | 0.00080943 | 0.00080943 | 0.0 | 0.08 Other | | 0.07998 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14814 ave 14814 max 14814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14814 Ave neighs/atom = 127.707 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 : 178903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178903 -330.4899 -330.4899 -155.50499 -164.50689 135.76933 -437.77741 -330.4899 0 179000 -330.49243 -330.49243 22.692403 20.315544 22.98956 24.772104 -330.49243 0 179100 -330.49245 -330.49245 0.54734179 -0.15846411 1.5049747 0.29551482 -330.49245 0 179200 -330.49245 -330.49245 1.5209727 1.8423733 1.763967 0.95657769 -330.49245 0 179300 -330.49245 -330.49245 0.010767459 0.013410567 0.30075702 -0.28186521 -330.49245 0 179399 -330.49245 -330.49245 0.0017968074 -0.0031129326 0.010899189 -0.0023958336 -330.49245 0 Loop time of 0.813077 on 1 procs for 496 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 = -330.489904775 -330.492446136 -330.492446136 Force two-norm initial, final = 0.626893 1.43966e-05 Force max component initial, final = 0.542188 1.34931e-05 Final line search alpha, max atom move = 1 1.34931e-05 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66972 | 0.66972 | 0.66972 | 0.0 | 82.37 Neigh | 0.03792 | 0.03792 | 0.03792 | 0.0 | 4.66 Comm | 0.025264 | 0.025264 | 0.025264 | 0.0 | 3.11 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.00052619 | 0.00052619 | 0.00052619 | 0.0 | 0.06 Other | | 0.07956 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 Neighbor list builds = 53 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 179399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179399 -330.51068 -330.51068 -37.390572 -163.14225 173.27962 -122.30909 -330.51068 0 179400 -330.51074 -330.51074 97.26035 66.187256 121.43922 104.15457 -330.51074 0 179500 -330.51099 -330.51099 -3.843517 -6.0577274 -2.0094506 -3.463373 -330.51099 0 179600 -330.51099 -330.51099 -0.44007406 -0.070758447 0.090849468 -1.3403132 -330.51099 0 179700 -330.51099 -330.51099 -0.21104189 -0.30614464 0.13667263 -0.46365367 -330.51099 0 179800 -330.51099 -330.51099 -0.030987674 -0.039910962 0.017929819 -0.070981879 -330.51099 0 179890 -330.51099 -330.51099 0.01350843 0.014015619 0.017097587 0.0094120821 -330.51099 0 Loop time of 0.768391 on 1 procs for 491 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 = -330.510684068 -330.510989053 -330.510989053 Force two-norm initial, final = 0.33595 3.74326e-05 Force max component initial, final = 0.214574 2.11658e-05 Final line search alpha, max atom move = 1 2.11658e-05 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6284 | 0.6284 | 0.6284 | 0.0 | 81.78 Neigh | 0.012053 | 0.012053 | 0.012053 | 0.0 | 1.57 Comm | 0.011756 | 0.011756 | 0.011756 | 0.0 | 1.53 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.01 Modify | 0.00048828 | 0.00048828 | 0.00048828 | 0.0 | 0.06 Other | | 0.1156 | | | 15.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 Neighbor list builds = 34 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 179890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179890 -330.50633 -330.50633 55.997371 -180.89412 215.53497 133.35126 -330.50633 0 179900 -330.50657 -330.50657 -2.4983657 30.536247 -15.653962 -22.377382 -330.50657 0 180000 -330.50662 -330.50662 1.4220365 2.6194128 3.4073511 -1.7606544 -330.50662 0 180100 -330.50662 -330.50662 -0.24378917 -1.2013641 0.066094373 0.40390226 -330.50662 0 180200 -330.50662 -330.50662 0.9959593 0.79214084 1.6266133 0.56912375 -330.50662 0 180300 -330.50662 -330.50662 0.22371799 0.24109603 0.31227613 0.11778183 -330.50662 0 180400 -330.50662 -330.50662 -0.20163507 -0.0032056372 -0.084223633 -0.51747595 -330.50662 0 180500 -330.50662 -330.50662 -0.14433314 -0.10829738 -0.18010632 -0.14459571 -330.50662 0 180600 -330.50662 -330.50662 -0.0010350368 -0.028378135 -0.032752547 0.058025572 -330.50662 0 180700 -330.50662 -330.50662 -1.1654715e-05 -3.5397546e-05 1.1046464e-05 -1.0613064e-05 -330.50662 0 180800 -330.50662 -330.50662 -2.9016319e-07 -2.6580075e-07 -1.1781043e-08 -5.9290777e-07 -330.50662 0 180827 -330.50662 -330.50662 4.9647356e-09 -1.2979522e-07 1.5527297e-07 -1.058354e-08 -330.50662 0 Loop time of 0.818198 on 1 procs for 937 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 = -330.506330185 -330.506618108 -330.506618108 Force two-norm initial, final = 0.38976 2.79861e-10 Force max component initial, final = 0.266889 1.92228e-10 Final line search alpha, max atom move = 1 1.92228e-10 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6605 | 0.6605 | 0.6605 | 0.0 | 80.73 Neigh | 0.023335 | 0.023335 | 0.023335 | 0.0 | 2.85 Comm | 0.020047 | 0.020047 | 0.020047 | 0.0 | 2.45 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.00083208 | 0.00083208 | 0.00083208 | 0.0 | 0.10 Other | | 0.1133 | | | 13.85 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: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 180827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180827 -330.47576 -330.47576 133.45542 31.786298 6.3676726 362.21229 -330.47576 0 180900 -330.47698 -330.47698 -6.2930656 -4.1607843 -2.8743151 -11.844097 -330.47698 0 181000 -330.47699 -330.47699 -0.18914855 -0.10331204 0.60903591 -1.0731695 -330.47699 0 181100 -330.47699 -330.47699 -0.27009957 -0.21392717 -0.32374379 -0.27262775 -330.47699 0 181200 -330.47699 -330.47699 -0.032440073 0.12551827 -0.31036425 0.087525759 -330.47699 0 181300 -330.47699 -330.47699 -0.0084508746 -0.0031421383 0.014262937 -0.036473423 -330.47699 0 181323 -330.47699 -330.47699 0.012312804 0.0028287097 0.004717644 0.029392057 -330.47699 0 Loop time of 0.474748 on 1 procs for 496 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 = -330.47576423 -330.476992395 -330.476992395 Force two-norm initial, final = 0.471372 6.44326e-05 Force max component initial, final = 0.448533 3.63923e-05 Final line search alpha, max atom move = 1 3.63923e-05 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38034 | 0.38034 | 0.38034 | 0.0 | 80.11 Neigh | 0.019086 | 0.019086 | 0.019086 | 0.0 | 4.02 Comm | 0.023983 | 0.023983 | 0.023983 | 0.0 | 5.05 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00046086 | 0.00046086 | 0.00046086 | 0.0 | 0.10 Other | | 0.05079 | | | 10.70 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: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 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 : 181323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181323 -330.44588 -330.44588 178.28622 -177.96951 244.26015 468.56802 -330.44588 0 181400 -330.44776 -330.44776 -4.4505281 -24.947156 6.0665958 5.5289759 -330.44776 0 181500 -330.44778 -330.44778 -0.056513137 -0.10013008 0.0035200786 -0.072929413 -330.44778 0 181600 -330.44778 -330.44778 0.20084802 0.0437036 0.25269223 0.30614824 -330.44778 0 181700 -330.44778 -330.44778 -0.03648828 -0.11258877 0.023388184 -0.020264258 -330.44778 0 181800 -330.44778 -330.44778 -4.4384561e-05 0.0037532528 -0.00096510279 -0.0029213037 -330.44778 0 181883 -330.44778 -330.44778 4.9046002e-05 0.0010879549 -0.0014256235 0.00048480654 -330.44778 0 Loop time of 0.453556 on 1 procs for 560 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 = -330.445878185 -330.447783711 -330.447783711 Force two-norm initial, final = 0.712439 2.30892e-06 Force max component initial, final = 0.580289 1.7654e-06 Final line search alpha, max atom move = 1 1.7654e-06 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35862 | 0.35862 | 0.35862 | 0.0 | 79.07 Neigh | 0.031496 | 0.031496 | 0.031496 | 0.0 | 6.94 Comm | 0.014004 | 0.014004 | 0.014004 | 0.0 | 3.09 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00044203 | 0.00044203 | 0.00044203 | 0.0 | 0.10 Other | | 0.0489 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 181883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181883 -330.40503 -330.40503 200.16464 -184.83297 237.13151 548.19537 -330.40503 0 181900 -330.40728 -330.40728 25.86572 156.71889 -43.264196 -35.857534 -330.40728 0 182000 -330.40749 -330.40749 -0.27100498 1.2960213 2.5430139 -4.6520502 -330.40749 0 182100 -330.40749 -330.40749 0.31867304 0.31797338 0.30602307 0.33202268 -330.40749 0 182200 -330.40749 -330.40749 0.052369063 0.14628231 0.064555266 -0.053730382 -330.40749 0 182300 -330.40749 -330.40749 0.00023170574 -0.00032753573 -0.00078963565 0.0018122886 -330.40749 0 182400 -330.40749 -330.40749 7.4600697e-06 2.3906549e-05 1.7368353e-05 -1.8894693e-05 -330.40749 0 182500 -330.40749 -330.40749 2.9582211e-06 1.1662875e-06 1.5060252e-06 6.2023505e-06 -330.40749 0 182586 -330.40749 -330.40749 -1.4134598e-08 -2.2639981e-08 -2.0108303e-08 3.4449076e-10 -330.40749 0 Loop time of 0.54486 on 1 procs for 703 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 = -330.405029233 -330.407490121 -330.407490121 Force two-norm initial, final = 0.800919 5.3753e-11 Force max component initial, final = 0.678984 2.8054e-11 Final line search alpha, max atom move = 1 2.8054e-11 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45071 | 0.45071 | 0.45071 | 0.0 | 82.72 Neigh | 0.025457 | 0.025457 | 0.025457 | 0.0 | 4.67 Comm | 0.017285 | 0.017285 | 0.017285 | 0.0 | 3.17 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00062966 | 0.00062966 | 0.00062966 | 0.0 | 0.12 Other | | 0.05065 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 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 : 182586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182586 -330.36006 -330.36006 197.84038 -174.00349 213.82347 553.70115 -330.36006 0 182600 -330.36223 -330.36223 -5.2715178 -0.058174719 -32.490719 16.73434 -330.36223 0 182700 -330.36248 -330.36248 1.2704356 0.15248228 1.4654084 2.193416 -330.36248 0 182800 -330.36249 -330.36249 -0.071554759 -0.23745099 0.34915765 -0.32637094 -330.36249 0 182900 -330.36249 -330.36249 0.24368887 -0.34093061 0.55238554 0.51961168 -330.36249 0 183000 -330.36249 -330.36249 -0.054721383 0.22739586 0.0095894011 -0.40114941 -330.36249 0 183100 -330.36249 -330.36249 0.043013559 0.059760275 0.024484198 0.044796203 -330.36249 0 183110 -330.36249 -330.36249 -0.0083723184 -0.0050473921 -0.011883356 -0.0081862073 -330.36249 0 Loop time of 0.386373 on 1 procs for 524 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 = -330.360063786 -330.362487676 -330.362487676 Force two-norm initial, final = 0.79325 2.61684e-05 Force max component initial, final = 0.685893 1.47204e-05 Final line search alpha, max atom move = 1 1.47204e-05 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31817 | 0.31817 | 0.31817 | 0.0 | 82.35 Neigh | 0.021686 | 0.021686 | 0.021686 | 0.0 | 5.61 Comm | 0.01177 | 0.01177 | 0.01177 | 0.0 | 3.05 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.03 Modify | 0.0004499 | 0.0004499 | 0.0004499 | 0.0 | 0.12 Other | | 0.03419 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 183110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183110 -330.31606 -330.31606 183.50247 -140.5467 182.19922 508.85489 -330.31606 0 183200 -330.31805 -330.31805 -0.18259013 0.076522607 0.35044597 -0.97473897 -330.31805 0 183300 -330.31807 -330.31807 0.45273101 0.73956734 1.5633756 -0.9447499 -330.31807 0 183400 -330.31807 -330.31807 -0.0080716069 -0.07191324 -0.017845771 0.065544191 -330.31807 0 183500 -330.31807 -330.31807 0.037812854 0.23938959 0.088257084 -0.21420811 -330.31807 0 183600 -330.31807 -330.31807 0.00016065586 0.0014512533 0.00099958103 -0.0019688668 -330.31807 0 183700 -330.31807 -330.31807 -0.00087451573 0.0011959605 -0.0043699572 0.00055044954 -330.31807 0 183800 -330.31807 -330.31807 -5.527089e-06 -0.0001573373 -0.00010609736 0.00024685339 -330.31807 0 Loop time of 0.775964 on 1 procs for 690 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 = -330.316060131 -330.31806629 -330.31806629 Force two-norm initial, final = 0.716981 7.88322e-07 Force max component initial, final = 0.630421 3.0579e-07 Final line search alpha, max atom move = 1 3.0579e-07 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64927 | 0.64927 | 0.64927 | 0.0 | 83.67 Neigh | 0.023786 | 0.023786 | 0.023786 | 0.0 | 3.07 Comm | 0.016101 | 0.016101 | 0.016101 | 0.0 | 2.08 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.000633 | 0.000633 | 0.000633 | 0.0 | 0.08 Other | | 0.08606 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 Neighbor list builds = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 183800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183800 -330.27708 -330.27708 163.80894 -85.093846 146.51918 430.00148 -330.27708 0 183900 -330.2785 -330.2785 0.64755027 -0.12594013 11.699678 -9.6310874 -330.2785 0 184000 -330.2785 -330.2785 -1.196927 -1.7198685 -1.4643745 -0.40653814 -330.2785 0 184100 -330.2785 -330.2785 -0.14395003 0.068100299 -0.32970144 -0.17024894 -330.2785 0 184200 -330.2785 -330.2785 -0.0044332033 -0.0044614333 -0.0040096279 -0.0048285486 -330.2785 0 184300 -330.2785 -330.2785 -2.3715249e-05 -1.3975531e-05 -3.3150466e-05 -2.4019751e-05 -330.2785 0 184400 -330.2785 -330.2785 -8.4843636e-09 1.832724e-08 -2.2574782e-08 -2.1205548e-08 -330.2785 0 184436 -330.2785 -330.2785 7.211964e-09 9.4259057e-09 5.908868e-09 6.3011183e-09 -330.2785 0 Loop time of 0.497062 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 = -330.277078817 -330.278502935 -330.278502935 Force two-norm initial, final = 0.594329 1.95703e-11 Force max component initial, final = 0.532796 1.16821e-11 Final line search alpha, max atom move = 1 1.16821e-11 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41474 | 0.41474 | 0.41474 | 0.0 | 83.44 Neigh | 0.019051 | 0.019051 | 0.019051 | 0.0 | 3.83 Comm | 0.015335 | 0.015335 | 0.015335 | 0.0 | 3.09 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00060606 | 0.00060606 | 0.00060606 | 0.0 | 0.12 Other | | 0.04722 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 184436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184436 -330.24626 -330.24626 136.20388 -25.131065 107.30778 326.43494 -330.24626 0 184500 -330.24708 -330.24708 4.1509592 4.2975975 4.3333069 3.8219732 -330.24708 0 184600 -330.24709 -330.24709 1.4361889 2.3583882 1.5102822 0.43989648 -330.24709 0 184700 -330.24709 -330.24709 0.64453536 1.2250928 0.40757268 0.30094061 -330.24709 0 184800 -330.24709 -330.24709 -0.30347344 -0.21938651 -0.18871046 -0.50232335 -330.24709 0 184900 -330.24709 -330.24709 -0.07025542 -0.13486571 -0.020834352 -0.055066201 -330.24709 0 185000 -330.24709 -330.24709 -0.079681796 -0.096369857 -0.092027701 -0.05064783 -330.24709 0 185100 -330.24709 -330.24709 -0.06648856 -0.060215345 -0.079863726 -0.05938661 -330.24709 0 185200 -330.24709 -330.24709 0.0024478553 0.0013717579 0.0001912321 0.0057805758 -330.24709 0 185273 -330.24709 -330.24709 0.00045682091 0.00034846265 0.00034232591 0.00067967415 -330.24709 0 Loop time of 0.604618 on 1 procs for 837 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.246260164 -330.247092014 -330.247092014 Force two-norm initial, final = 0.443952 1.04306e-06 Force max component initial, final = 0.404518 8.42222e-07 Final line search alpha, max atom move = 1 8.42222e-07 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51422 | 0.51422 | 0.51422 | 0.0 | 85.05 Neigh | 0.014664 | 0.014664 | 0.014664 | 0.0 | 2.43 Comm | 0.018072 | 0.018072 | 0.018072 | 0.0 | 2.99 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00070047 | 0.00070047 | 0.00070047 | 0.0 | 0.12 Other | | 0.05682 | | | 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: 14759 ave 14759 max 14759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14759 Ave neighs/atom = 127.233 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 : 185273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185273 -330.22565 -330.22565 92.546717 10.98523 64.218811 202.43611 -330.22565 0 185300 -330.22597 -330.22597 -6.0805862 -2.1060305 -16.389012 0.25328362 -330.22597 0 185400 -330.22599 -330.22599 -1.7436961 -2.3688557 -0.51664332 -2.3455893 -330.22599 0 185500 -330.22599 -330.22599 -1.5698495 -0.48431328 -2.2642466 -1.9609885 -330.22599 0 185600 -330.22599 -330.22599 -0.39519009 -0.56847524 -0.079216612 -0.53787841 -330.22599 0 185700 -330.22599 -330.22599 -0.016170242 0.23300671 -0.15624946 -0.12526798 -330.22599 0 185800 -330.22599 -330.22599 -0.0011624394 0.0077844823 -0.0085128513 -0.0027589492 -330.22599 0 185900 -330.22599 -330.22599 -0.00016449487 -0.00038528401 1.9603813e-05 -0.00012780443 -330.22599 0 186000 -330.22599 -330.22599 1.1939831e-05 1.2047944e-05 1.1772396e-05 1.1999153e-05 -330.22599 0 186081 -330.22599 -330.22599 -8.9973453e-10 5.5560781e-10 -6.0217962e-09 2.7669848e-09 -330.22599 0 Loop time of 0.663989 on 1 procs for 808 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 = -330.225647442 -330.225985821 -330.225985821 Force two-norm initial, final = 0.274763 1.69232e-11 Force max component initial, final = 0.250884 7.46356e-12 Final line search alpha, max atom move = 1 7.46356e-12 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56467 | 0.56467 | 0.56467 | 0.0 | 85.04 Neigh | 0.012057 | 0.012057 | 0.012057 | 0.0 | 1.82 Comm | 0.017689 | 0.017689 | 0.017689 | 0.0 | 2.66 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.02 Modify | 0.0007503 | 0.0007503 | 0.0007503 | 0.0 | 0.11 Other | | 0.06867 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 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 : 186081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186081 -330.21617 -330.21617 29.85324 7.5912938 18.511856 63.456569 -330.21617 0 186100 -330.21622 -330.21622 -1.0634186 -1.3248429 -1.508623 -0.35678994 -330.21622 0 186200 -330.21622 -330.21622 0.29784409 0.44796826 -0.11608731 0.56165133 -330.21622 0 186300 -330.21622 -330.21622 0.29867729 0.30771731 0.11059207 0.4777225 -330.21622 0 186400 -330.21622 -330.21622 0.16302744 -0.15575553 0.3276231 0.31721474 -330.21622 0 186500 -330.21622 -330.21622 -0.0091585499 -0.18037752 0.13559818 0.017303696 -330.21622 0 186600 -330.21622 -330.21622 -0.0036551738 0.0057250857 -0.065997834 0.049307227 -330.21622 0 186700 -330.21622 -330.21622 -0.0029469037 -0.0029763885 -0.0080059981 0.0021416754 -330.21622 0 186800 -330.21622 -330.21622 -0.0008266201 -0.00062046211 -0.00082444958 -0.0010349486 -330.21622 0 186900 -330.21622 -330.21622 1.8898111e-07 -1.0687514e-06 1.8412116e-06 -2.0551684e-07 -330.21622 0 187000 -330.21622 -330.21622 1.2731865e-07 1.3093165e-07 8.1643977e-08 1.6938031e-07 -330.21622 0 187039 -330.21622 -330.21622 -4.8818417e-09 -1.6079372e-08 -1.2359661e-08 1.3793507e-08 -330.21622 0 Loop time of 0.810613 on 1 procs for 958 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 = -330.216171626 -330.216221605 -330.216221605 Force two-norm initial, final = 0.087837 5.42147e-11 Force max component initial, final = 0.0786491 1.99294e-11 Final line search alpha, max atom move = 1 1.99294e-11 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71873 | 0.71873 | 0.71873 | 0.0 | 88.67 Neigh | 0.0055845 | 0.0055845 | 0.0055845 | 0.0 | 0.69 Comm | 0.020031 | 0.020031 | 0.020031 | 0.0 | 2.47 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.03 Modify | 0.00086355 | 0.00086355 | 0.00086355 | 0.0 | 0.11 Other | | 0.06519 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 Neighbor list builds = 16 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 : 187039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187039 -330.21805 -330.21805 -41.920638 -18.403314 -27.511763 -79.846836 -330.21805 0 187100 -330.2181 -330.2181 0.24932302 1.3324221 -0.86455382 0.28010076 -330.2181 0 187200 -330.2181 -330.2181 -0.0050410477 0.0033242298 0.020690343 -0.039137715 -330.2181 0 187300 -330.2181 -330.2181 -0.16956838 -0.27058165 -0.13386347 -0.10426003 -330.2181 0 187400 -330.2181 -330.2181 0.18524382 0.25089975 0.11477949 0.19005223 -330.2181 0 187500 -330.2181 -330.2181 -0.0032570681 -0.0040017823 -0.0029138121 -0.0028556098 -330.2181 0 187564 -330.2181 -330.2181 -8.6707747e-05 -0.0011584886 -0.00013020523 0.0010285706 -330.2181 0 Loop time of 0.512529 on 1 procs for 525 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 = -330.218051884 -330.218104203 -330.218104203 Force two-norm initial, final = 0.1109 2.18442e-06 Force max component initial, final = 0.0989659 1.43585e-06 Final line search alpha, max atom move = 1 1.43585e-06 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44208 | 0.44208 | 0.44208 | 0.0 | 86.26 Neigh | 0.0065787 | 0.0065787 | 0.0065787 | 0.0 | 1.28 Comm | 0.011954 | 0.011954 | 0.011954 | 0.0 | 2.33 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00048852 | 0.00048852 | 0.00048852 | 0.0 | 0.10 Other | | 0.05133 | | | 10.02 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: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 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 : 187564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187564 -330.23116 -330.23116 -103.87 -26.460889 -71.35146 -213.79766 -330.23116 0 187600 -330.23149 -330.23149 4.1909705 -0.73833734 -1.8523215 15.16357 -330.23149 0 187700 -330.2315 -330.2315 0.12049203 0.032633196 0.82106096 -0.49221807 -330.2315 0 187800 -330.2315 -330.2315 0.059183959 0.063386317 0.094309104 0.019856454 -330.2315 0 187900 -330.2315 -330.2315 0.00051810026 -8.8888973e-05 0.00037490351 0.0012682862 -330.2315 0 188000 -330.2315 -330.2315 -2.2170828e-05 -3.0185246e-05 -4.0770238e-05 4.4430007e-06 -330.2315 0 188030 -330.2315 -330.2315 -1.8349972e-05 -1.126864e-05 -2.5661367e-05 -1.8119909e-05 -330.2315 0 Loop time of 0.569747 on 1 procs for 466 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 = -330.231158591 -330.231502268 -330.231502268 Force two-norm initial, final = 0.290893 4.14035e-08 Force max component initial, final = 0.264981 3.18018e-08 Final line search alpha, max atom move = 1 3.18018e-08 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51921 | 0.51921 | 0.51921 | 0.0 | 91.13 Neigh | 0.0077481 | 0.0077481 | 0.0077481 | 0.0 | 1.36 Comm | 0.010116 | 0.010116 | 0.010116 | 0.0 | 1.78 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00041747 | 0.00041747 | 0.00041747 | 0.0 | 0.07 Other | | 0.03217 | | | 5.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 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 : 188030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188030 -330.25481 -330.25481 -146.39089 2.6662457 -111.21517 -330.62374 -330.25481 0 188100 -330.25563 -330.25563 8.3632939 5.3338095 12.010819 7.7452527 -330.25563 0 188200 -330.25565 -330.25565 -0.076156322 -0.043619711 0.039164831 -0.22401409 -330.25565 0 188300 -330.25565 -330.25565 -0.15309044 -0.20588127 -0.081174334 -0.17221573 -330.25565 0 188400 -330.25565 -330.25565 -0.0031560782 -0.0034485901 -0.0028825437 -0.0031371007 -330.25565 0 188500 -330.25565 -330.25565 2.2729959e-07 1.2382336e-07 -1.3321469e-07 6.9129011e-07 -330.25565 0 188562 -330.25565 -330.25565 6.1056869e-09 1.1454876e-09 6.8312522e-09 1.0340321e-08 -330.25565 0 Loop time of 0.618187 on 1 procs for 532 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 = -330.254808921 -330.255648725 -330.255648725 Force two-norm initial, final = 0.447426 1.60922e-11 Force max component initial, final = 0.40974 1.28151e-11 Final line search alpha, max atom move = 1 1.28151e-11 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49072 | 0.49072 | 0.49072 | 0.0 | 79.38 Neigh | 0.038138 | 0.038138 | 0.038138 | 0.0 | 6.17 Comm | 0.021793 | 0.021793 | 0.021793 | 0.0 | 3.53 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.02 Modify | 0.00049567 | 0.00049567 | 0.00049567 | 0.0 | 0.08 Other | | 0.06692 | | | 10.83 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: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 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 : 188562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188562 -330.28737 -330.28737 -173.32671 55.787335 -146.47302 -429.29444 -330.28737 0 188600 -330.28877 -330.28877 -10.905014 -13.67075 -11.065604 -7.9786874 -330.28877 0 188700 -330.28881 -330.28881 3.5761391 3.9050376 -4.864842 11.688222 -330.28881 0 188800 -330.28881 -330.28881 -2.14398 -5.8223504 -0.042643039 -0.56694655 -330.28881 0 188900 -330.28881 -330.28881 -0.15678885 -0.080658839 -0.30783773 -0.081869976 -330.28881 0 189000 -330.28881 -330.28881 -0.0033235823 -0.0051372504 0.006397187 -0.011230684 -330.28881 0 189094 -330.28881 -330.28881 0.00097037326 -0.0083740084 0.0035966492 0.0076884789 -330.28881 0 Loop time of 0.576193 on 1 procs for 532 steps with 116 atoms 82.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.287365268 -330.288814789 -330.288814789 Force two-norm initial, final = 0.585653 1.48165e-05 Force max component initial, final = 0.531959 1.0374e-05 Final line search alpha, max atom move = 1 1.0374e-05 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4753 | 0.4753 | 0.4753 | 0.0 | 82.49 Neigh | 0.027127 | 0.027127 | 0.027127 | 0.0 | 4.71 Comm | 0.027248 | 0.027248 | 0.027248 | 0.0 | 4.73 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00055528 | 0.00055528 | 0.00055528 | 0.0 | 0.10 Other | | 0.04587 | | | 7.96 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: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 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 : 189094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189094 -330.32622 -330.32622 -193.33067 106.71278 -178.11799 -508.58679 -330.32622 0 189100 -330.32778 -330.32778 180.85173 204.21707 146.4355 191.90262 -330.32778 0 189200 -330.32829 -330.32829 -0.044345552 -1.8481955 -0.15617633 1.8713352 -330.32829 0 189300 -330.3283 -330.3283 0.20411609 0.8237455 -0.14468473 -0.066712494 -330.3283 0 189400 -330.3283 -330.3283 0.13663322 -0.086411815 0.39910679 0.097204677 -330.3283 0 189500 -330.3283 -330.3283 0.21710427 0.35003409 0.23103975 0.070238967 -330.3283 0 189600 -330.3283 -330.3283 -5.5196335e-05 0.0028476414 0.0043711598 -0.0073843902 -330.3283 0 189700 -330.3283 -330.3283 -0.00043025573 -0.00018917695 -0.000525909 -0.00057568125 -330.3283 0 189800 -330.3283 -330.3283 -1.1666099e-06 1.7435358e-07 -2.5781455e-06 -1.0960378e-06 -330.3283 0 189900 -330.3283 -330.3283 5.5548468e-08 8.7964149e-08 3.4300157e-08 4.4381099e-08 -330.3283 0 189901 -330.3283 -330.3283 -2.7827176e-08 5.5480812e-08 -6.6950063e-08 -7.2012277e-08 -330.3283 0 Loop time of 0.688663 on 1 procs for 807 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 = -330.326218683 -330.328303203 -330.328303203 Force two-norm initial, final = 0.702867 1.41969e-10 Force max component initial, final = 0.630125 8.92326e-11 Final line search alpha, max atom move = 1 8.92326e-11 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5653 | 0.5653 | 0.5653 | 0.0 | 82.09 Neigh | 0.038443 | 0.038443 | 0.038443 | 0.0 | 5.58 Comm | 0.020715 | 0.020715 | 0.020715 | 0.0 | 3.01 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.02 Modify | 0.00078368 | 0.00078368 | 0.00078368 | 0.0 | 0.11 Other | | 0.06325 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 84 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 189901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189901 -330.36793 -330.36793 -208.25002 139.79105 -206.62587 -557.91525 -330.36793 0 190000 -330.3705 -330.3705 -7.7243835 6.2660982 -24.443874 -4.9953744 -330.3705 0 190100 -330.37052 -330.37052 -1.0561983 0.12651211 0.51214697 -3.8072539 -330.37052 0 190200 -330.37052 -330.37052 -0.15209875 -0.18084335 0.11357709 -0.38903 -330.37052 0 190300 -330.37052 -330.37052 -0.001263675 -0.0084128157 -0.016817262 0.021439052 -330.37052 0 190354 -330.37052 -330.37052 -0.00035905595 -0.00036022635 -0.00044395031 -0.00027299119 -330.37052 0 Loop time of 0.425313 on 1 procs for 453 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.367932418 -330.370521461 -330.370521461 Force two-norm initial, final = 0.780871 1.50113e-06 Force max component initial, final = 0.691134 5.49919e-07 Final line search alpha, max atom move = 1 5.49919e-07 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32824 | 0.32824 | 0.32824 | 0.0 | 77.18 Neigh | 0.043809 | 0.043809 | 0.043809 | 0.0 | 10.30 Comm | 0.014139 | 0.014139 | 0.014139 | 0.0 | 3.32 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.02 Modify | 0.00047112 | 0.00047112 | 0.00047112 | 0.0 | 0.11 Other | | 0.03858 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14789 ave 14789 max 14789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14789 Ave neighs/atom = 127.491 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 : 190354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190354 -330.40796 -330.40796 -208.74252 157.61764 -229.09242 -554.7528 -330.40796 0 190400 -330.41054 -330.41054 -19.243683 -21.045114 -32.57176 -4.1141753 -330.41054 0 190500 -330.41065 -330.41065 1.7257888 1.0134576 1.580842 2.5830667 -330.41065 0 190600 -330.41066 -330.41066 1.3125907 2.2485537 1.5475493 0.14166911 -330.41066 0 190700 -330.41066 -330.41066 0.87467106 2.0805887 0.30921615 0.23420834 -330.41066 0 190800 -330.41066 -330.41066 0.049729916 0.10569092 -0.014119097 0.057617928 -330.41066 0 190897 -330.41066 -330.41066 -0.0012120088 -0.0023467742 -0.00047490521 -0.00081434716 -330.41066 0 Loop time of 0.531841 on 1 procs for 543 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 = -330.407962897 -330.410658236 -330.410658236 Force two-norm initial, final = 0.791952 5.70452e-06 Force max component initial, final = 0.687099 2.9052e-06 Final line search alpha, max atom move = 1 2.9052e-06 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42074 | 0.42074 | 0.42074 | 0.0 | 79.11 Neigh | 0.040301 | 0.040301 | 0.040301 | 0.0 | 7.58 Comm | 0.023811 | 0.023811 | 0.023811 | 0.0 | 4.48 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00056434 | 0.00056434 | 0.00056434 | 0.0 | 0.11 Other | | 0.04632 | | | 8.71 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: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 190897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190897 -330.44004 -330.44004 -181.02699 167.61502 -239.38006 -471.31592 -330.44004 0 190900 -330.44031 -330.44031 130.72159 -39.772787 215.8552 216.08235 -330.44031 0 191000 -330.44216 -330.44216 -4.7019207 -14.327324 -0.9562064 1.1777687 -330.44216 0 191100 -330.44218 -330.44218 0.94572952 0.044646182 1.6030161 1.1895263 -330.44218 0 191200 -330.44218 -330.44218 0.068653921 0.15950847 0.048841716 -0.0023884234 -330.44218 0 191300 -330.44218 -330.44218 -0.36661209 -0.43915092 -0.21966747 -0.4410179 -330.44218 0 191400 -330.44218 -330.44218 -0.0064394945 -0.029572165 -0.045077893 0.055331575 -330.44218 0 191500 -330.44218 -330.44218 -0.017830848 -0.015145385 -0.024435256 -0.013911902 -330.44218 0 191600 -330.44218 -330.44218 -0.00072958247 -0.014165188 0.033053585 -0.021077144 -330.44218 0 191700 -330.44218 -330.44218 -2.1112854e-06 -7.3531623e-06 3.5029487e-06 -2.4836424e-06 -330.44218 0 191800 -330.44218 -330.44218 -5.190004e-09 -1.5697536e-08 -8.4483281e-09 8.5758518e-09 -330.44218 0 191849 -330.44218 -330.44218 -2.3320032e-09 -2.4088213e-08 1.1029076e-10 1.6981913e-08 -330.44218 0 Loop time of 0.977797 on 1 procs for 952 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 = -330.440042718 -330.442183834 -330.442183834 Force two-norm initial, final = 0.706496 3.76758e-11 Force max component initial, final = 0.583655 2.98146e-11 Final line search alpha, max atom move = 1 2.98146e-11 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82644 | 0.82644 | 0.82644 | 0.0 | 84.52 Neigh | 0.03496 | 0.03496 | 0.03496 | 0.0 | 3.58 Comm | 0.040081 | 0.040081 | 0.040081 | 0.0 | 4.10 Output | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.02 Modify | 0.00093126 | 0.00093126 | 0.00093126 | 0.0 | 0.10 Other | | 0.0752 | | | 7.69 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: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 85 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 191849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191849 -330.45628 -330.45628 -111.27485 174.25846 -228.57932 -279.50368 -330.45628 0 191900 -330.45719 -330.45719 -22.13586 -36.711585 -13.662621 -16.033375 -330.45719 0 192000 -330.45724 -330.45724 0.3483771 0.45193016 -0.11100297 0.70420412 -330.45724 0 192100 -330.45725 -330.45725 -0.21713996 -0.22644892 -0.20750482 -0.21746615 -330.45725 0 192200 -330.45725 -330.45725 -0.29204155 -0.14739271 -0.41550841 -0.31322354 -330.45725 0 192300 -330.45725 -330.45725 -0.074729465 -0.079587092 -0.071190443 -0.073410859 -330.45725 0 192400 -330.45725 -330.45725 -0.016124463 0.014215772 -0.094567865 0.031978703 -330.45725 0 192500 -330.45725 -330.45725 -0.016084709 -0.015909221 0.0092846645 -0.041629572 -330.45725 0 192517 -330.45725 -330.45725 0.0036146948 0.011217319 0.0053129199 -0.0056861548 -330.45725 0 Loop time of 0.589212 on 1 procs for 668 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 = -330.456279916 -330.457246649 -330.457246649 Force two-norm initial, final = 0.507685 2.71983e-05 Force max component initial, final = 0.34607 1.38827e-05 Final line search alpha, max atom move = 1 1.38827e-05 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47275 | 0.47275 | 0.47275 | 0.0 | 80.23 Neigh | 0.044217 | 0.044217 | 0.044217 | 0.0 | 7.50 Comm | 0.018603 | 0.018603 | 0.018603 | 0.0 | 3.16 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00067472 | 0.00067472 | 0.00067472 | 0.0 | 0.11 Other | | 0.05283 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 192517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192517 -330.44908 -330.44908 17.111713 189.47996 -189.65326 51.508437 -330.44908 0 192600 -330.4493 -330.4493 1.7501977 3.8263451 0.25114034 1.1731077 -330.4493 0 192700 -330.44931 -330.44931 1.1167241 0.67510011 1.5190621 1.1560101 -330.44931 0 192800 -330.44931 -330.44931 -0.46730573 -0.79713045 0.1798063 -0.78459303 -330.44931 0 192900 -330.44931 -330.44931 -0.74495957 -0.70685702 -1.953632 0.42561027 -330.44931 0 193000 -330.44931 -330.44931 0.0017764461 0.0021165463 0.0033725255 -0.00015973342 -330.44931 0 193100 -330.44931 -330.44931 1.5242777e-05 4.1558619e-05 5.5714398e-05 -5.1544687e-05 -330.44931 0 193200 -330.44931 -330.44931 3.3494488e-08 -1.4745274e-07 -6.6277492e-08 3.142137e-07 -330.44931 0 193201 -330.44931 -330.44931 -2.286301e-07 -1.6622582e-06 1.6377481e-06 -6.6138018e-07 -330.44931 0 Loop time of 0.652324 on 1 procs for 684 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 = -330.449084319 -330.449306643 -330.449306643 Force two-norm initial, final = 0.340825 3.01601e-09 Force max component initial, final = 0.234797 2.05744e-09 Final line search alpha, max atom move = 1 2.05744e-09 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54465 | 0.54465 | 0.54465 | 0.0 | 83.49 Neigh | 0.02463 | 0.02463 | 0.02463 | 0.0 | 3.78 Comm | 0.016315 | 0.016315 | 0.016315 | 0.0 | 2.50 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.00069642 | 0.00069642 | 0.00069642 | 0.0 | 0.11 Other | | 0.06589 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14793 ave 14793 max 14793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14793 Ave neighs/atom = 127.526 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 : 193201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193201 -330.41239 -330.41239 237.15125 258.63526 -141.39619 594.21467 -330.41239 0 193300 -330.41528 -330.41528 2.7994294 9.7957918 2.8531326 -4.2506363 -330.41528 0 193400 -330.41532 -330.41532 0.39420194 0.53567484 0.47831812 0.16861286 -330.41532 0 193500 -330.41532 -330.41532 1.2718013 -0.78053112 2.1532405 2.4426947 -330.41532 0 193600 -330.41532 -330.41532 0.0013810509 -0.0033804637 -0.0036169941 0.01114061 -330.41532 0 193700 -330.41532 -330.41532 0.00019394824 0.0012745486 -0.0013539281 0.00066122425 -330.41532 0 193800 -330.41532 -330.41532 1.076083e-05 -4.6799596e-05 5.8933533e-05 2.0148554e-05 -330.41532 0 193900 -330.41532 -330.41532 9.4206939e-08 7.0137838e-08 2.2111841e-07 -8.6354298e-09 -330.41532 0 194000 -330.41532 -330.41532 7.2293323e-09 -2.0862271e-08 2.39896e-08 1.8560668e-08 -330.41532 0 194003 -330.41532 -330.41532 2.9945727e-08 3.4997805e-08 2.0005576e-08 3.4833799e-08 -330.41532 0 Loop time of 0.706926 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 = -330.412385725 -330.415320707 -330.415320707 Force two-norm initial, final = 0.847735 7.55527e-11 Force max component initial, final = 0.735664 4.33321e-11 Final line search alpha, max atom move = 1 4.33321e-11 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57597 | 0.57597 | 0.57597 | 0.0 | 81.47 Neigh | 0.040216 | 0.040216 | 0.040216 | 0.0 | 5.69 Comm | 0.022268 | 0.022268 | 0.022268 | 0.0 | 3.15 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00083947 | 0.00083947 | 0.00083947 | 0.0 | 0.12 Other | | 0.06749 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 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 : 194003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194003 -330.3481 -330.3481 406.85478 269.90053 -94.439067 1045.1029 -330.3481 0 194100 -330.35587 -330.35587 -3.4342886 -8.0562668 -2.3710894 0.12449021 -330.35587 0 194200 -330.3559 -330.3559 -2.1598488 -2.5899142 -3.0867293 -0.80290305 -330.3559 0 194300 -330.3559 -330.3559 -0.95334429 -0.62318998 -0.32399856 -1.9128443 -330.3559 0 194400 -330.3559 -330.3559 -0.77 -1.2374173 -0.75912757 -0.31345509 -330.3559 0 194500 -330.3559 -330.3559 0.1102509 0.14606625 -0.096918213 0.28160467 -330.3559 0 194600 -330.3559 -330.3559 0.0070967359 0.0091921158 -0.026505767 0.038603859 -330.3559 0 194624 -330.3559 -330.3559 0.0047904492 0.0027076007 0.021184033 -0.0095202865 -330.3559 0 Loop time of 0.840288 on 1 procs for 621 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 = -330.348095891 -330.355902753 -330.355902753 Force two-norm initial, final = 1.39055 3.89621e-05 Force max component initial, final = 1.29412 2.62448e-05 Final line search alpha, max atom move = 1 2.62448e-05 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71124 | 0.71124 | 0.71124 | 0.0 | 84.64 Neigh | 0.039223 | 0.039223 | 0.039223 | 0.0 | 4.67 Comm | 0.032084 | 0.032084 | 0.032084 | 0.0 | 3.82 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00064635 | 0.00064635 | 0.00064635 | 0.0 | 0.08 Other | | 0.05697 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 Neighbor list builds = 95 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 : 194624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194624 -330.26645 -330.26645 481.52562 212.34866 -47.035586 1279.2638 -330.26645 0 194700 -330.27735 -330.27735 -5.3005173 -14.52324 -5.1960172 3.8177049 -330.27735 0 194800 -330.27751 -330.27751 -9.4857659 -4.1250882 -24.318378 -0.013831002 -330.27751 0 194900 -330.27751 -330.27751 -0.17747098 -0.50921112 -0.12892678 0.10572497 -330.27751 0 195000 -330.27751 -330.27751 0.13372852 0.64035584 0.069934585 -0.30910486 -330.27751 0 195100 -330.27751 -330.27751 0.0018756724 0.0023786926 -0.0020171573 0.0052654819 -330.27751 0 195200 -330.27751 -330.27751 0.0025028762 0.0024849661 0.0024884977 0.0025351647 -330.27751 0 195300 -330.27751 -330.27751 1.0148446e-05 -2.4289e-05 -3.1034618e-05 8.5768957e-05 -330.27751 0 195358 -330.27751 -330.27751 9.3408821e-07 -1.1208838e-06 5.014488e-06 -1.0913396e-06 -330.27751 0 Loop time of 0.82974 on 1 procs for 734 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 = -330.266446401 -330.277514887 -330.277514887 Force two-norm initial, final = 1.66852 3.04399e-08 Force max component initial, final = 1.58452 6.21394e-09 Final line search alpha, max atom move = 1 6.21394e-09 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64629 | 0.64629 | 0.64629 | 0.0 | 77.89 Neigh | 0.071046 | 0.071046 | 0.071046 | 0.0 | 8.56 Comm | 0.021153 | 0.021153 | 0.021153 | 0.0 | 2.55 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00071836 | 0.00071836 | 0.00071836 | 0.0 | 0.09 Other | | 0.09041 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 140 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 : 195358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195358 -330.1759 -330.1759 506.38441 141.51338 -6.7721895 1384.412 -330.1759 0 195400 -330.188 -330.188 72.666567 33.438783 110.41151 74.149408 -330.188 0 195500 -330.18838 -330.18838 11.032004 15.083775 29.807212 -11.794974 -330.18838 0 195600 -330.18839 -330.18839 -1.2474111 -5.9806303 -3.3602533 5.5986504 -330.18839 0 195700 -330.18839 -330.18839 -0.55179758 -0.3098669 -1.1294277 -0.21609815 -330.18839 0 195800 -330.18839 -330.18839 0.15198182 0.078773202 0.22322171 0.15395054 -330.18839 0 195900 -330.1884 -330.1884 -0.0058009422 -0.0048317977 -0.012025053 -0.00054597588 -330.1884 0 196000 -330.1884 -330.1884 0.00027544898 0.0015805891 -0.0014075025 0.00065326029 -330.1884 0 196080 -330.1884 -330.1884 1.5204681e-05 1.6763332e-05 1.2155314e-05 1.6695396e-05 -330.1884 0 Loop time of 0.703789 on 1 procs for 722 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 = -330.175896302 -330.188395006 -330.188395006 Force two-norm initial, final = 1.79062 1.87905e-07 Force max component initial, final = 1.71533 6.40204e-08 Final line search alpha, max atom move = 1 6.40204e-08 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53783 | 0.53783 | 0.53783 | 0.0 | 76.42 Neigh | 0.090976 | 0.090976 | 0.090976 | 0.0 | 12.93 Comm | 0.018924 | 0.018924 | 0.018924 | 0.0 | 2.69 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.02 Modify | 0.00072575 | 0.00072575 | 0.00072575 | 0.0 | 0.10 Other | | 0.05519 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 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 : 196080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196080 -330.08338 -330.08338 501.51422 76.371772 20.833254 1407.3376 -330.08338 0 196100 -330.09484 -330.09484 -76.699019 -221.49245 -55.689583 47.084975 -330.09484 0 196200 -330.09586 -330.09586 -0.19923491 -5.6224931 -0.61668132 5.6414697 -330.09586 0 196300 -330.09587 -330.09587 0.33421751 1.6102051 -0.19232933 -0.41522324 -330.09587 0 196400 -330.09587 -330.09587 0.081100163 0.024084633 0.033642514 0.18557334 -330.09587 0 196500 -330.09587 -330.09587 -0.021113821 0.01025124 -0.065713922 -0.0078787797 -330.09587 0 196600 -330.09587 -330.09587 -0.017224063 0.068453708 -0.047749683 -0.072376214 -330.09587 0 196642 -330.09587 -330.09587 -0.00075267141 -0.0024976731 -0.00019288663 0.00043254549 -330.09587 0 Loop time of 0.616084 on 1 procs for 562 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 = -330.083380256 -330.095874523 -330.095874523 Force two-norm initial, final = 1.81328 7.36271e-06 Force max component initial, final = 1.74436 3.09769e-06 Final line search alpha, max atom move = 1 3.09769e-06 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46327 | 0.46327 | 0.46327 | 0.0 | 75.20 Neigh | 0.067425 | 0.067425 | 0.067425 | 0.0 | 10.94 Comm | 0.01665 | 0.01665 | 0.01665 | 0.0 | 2.70 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.0006125 | 0.0006125 | 0.0006125 | 0.0 | 0.10 Other | | 0.068 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 94 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 196642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196642 -329.99415 -329.99415 479.3197 28.001697 38.335789 1371.6216 -329.99415 0 196700 -330.00539 -330.00539 -16.490751 -18.568257 -26.660835 -4.2431607 -330.00539 0 196800 -330.00564 -330.00564 0.84098869 1.6273192 0.031151046 0.86449583 -330.00564 0 196900 -330.00565 -330.00565 -0.33168068 -0.6057412 -0.17034864 -0.2189522 -330.00565 0 197000 -330.00565 -330.00565 -0.0051150224 -0.67208787 0.47624816 0.18049464 -330.00565 0 197100 -330.00565 -330.00565 -0.35763224 0.023637976 -0.75551815 -0.34101653 -330.00565 0 197200 -330.00565 -330.00565 -0.096454422 -0.31465484 -0.049324138 0.074615711 -330.00565 0 197300 -330.00565 -330.00565 -0.027353728 -0.0079933929 0.040121796 -0.11418959 -330.00565 0 197400 -330.00565 -330.00565 -0.0052508873 -0.030806334 0.028277913 -0.013224241 -330.00565 0 197500 -330.00565 -330.00565 -0.00016365739 -0.00024166121 -0.00011121468 -0.00013809629 -330.00565 0 197600 -330.00565 -330.00565 4.5928184e-08 4.1973102e-08 4.9032588e-08 4.6778863e-08 -330.00565 0 197700 -330.00565 -330.00565 -1.3550653e-09 -2.5096204e-09 -1.9004367e-09 3.4486113e-10 -330.00565 0 197704 -330.00565 -330.00565 2.4282892e-10 -6.8507354e-10 -2.2669304e-09 3.6804907e-09 -330.00565 0 Loop time of 0.977143 on 1 procs for 1062 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 = -329.994146728 -330.005646271 -330.005646271 Force two-norm initial, final = 1.76433 6.15032e-12 Force max component initial, final = 1.70072 4.56262e-12 Final line search alpha, max atom move = 1 4.56262e-12 Iterations, force evaluations = 1062 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79256 | 0.79256 | 0.79256 | 0.0 | 81.11 Neigh | 0.035683 | 0.035683 | 0.035683 | 0.0 | 3.65 Comm | 0.027011 | 0.027011 | 0.027011 | 0.0 | 2.76 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.02 Modify | 0.0010717 | 0.0010717 | 0.0010717 | 0.0 | 0.11 Other | | 0.1206 | | | 12.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 94 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 197704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197704 -329.91197 -329.91197 446.35922 -0.13102714 49.54562 1289.6631 -329.91197 0 197800 -329.92176 -329.92176 13.282958 30.532618 27.115855 -17.7996 -329.92176 0 197900 -329.92185 -329.92185 -0.96648902 0.66593443 1.2839692 -4.8493706 -329.92185 0 198000 -329.92186 -329.92186 0.88103206 1.9245497 0.36908063 0.34946582 -329.92186 0 198100 -329.92186 -329.92186 -0.45172443 -0.35204524 0.31225805 -1.3153861 -329.92186 0 198200 -329.92186 -329.92186 0.0023774832 0.0089275709 -0.0023485368 0.00055341544 -329.92186 0 198300 -329.92186 -329.92186 0.0022100213 0.0035421419 -0.001082975 0.004170897 -329.92186 0 198376 -329.92186 -329.92186 9.463913e-05 8.8377232e-05 0.00010524518 9.0294975e-05 -329.92186 0 Loop time of 0.600737 on 1 procs for 672 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.911966656 -329.921856853 -329.921856853 Force two-norm initial, final = 1.65788 2.24336e-07 Force max component initial, final = 1.59968 1.30586e-07 Final line search alpha, max atom move = 1 1.30586e-07 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4634 | 0.4634 | 0.4634 | 0.0 | 77.14 Neigh | 0.062126 | 0.062126 | 0.062126 | 0.0 | 10.34 Comm | 0.020534 | 0.020534 | 0.020534 | 0.0 | 3.42 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00066543 | 0.00066543 | 0.00066543 | 0.0 | 0.11 Other | | 0.0539 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 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 : 198376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198376 -329.83915 -329.83915 399.04484 -21.436972 51.356043 1167.2154 -329.83915 0 198400 -329.84668 -329.84668 -67.733443 -45.303915 -45.740509 -112.15591 -329.84668 0 198500 -329.84707 -329.84707 -1.6935402 2.1182842 -1.2025416 -5.9963633 -329.84707 0 198600 -329.84708 -329.84708 -0.042676296 2.1526396 -3.3354748 1.0548063 -329.84708 0 198700 -329.84708 -329.84708 0.036801938 0.13103326 -0.052788236 0.032160794 -329.84708 0 198800 -329.84708 -329.84708 0.2771527 0.1000989 0.14734337 0.58401583 -329.84708 0 198900 -329.84708 -329.84708 -0.021911523 -0.040669412 -0.031564172 0.0064990161 -329.84708 0 198933 -329.84708 -329.84708 -0.0002019319 0.0028780718 0.0025393446 -0.006023212 -329.84708 0 Loop time of 0.761262 on 1 procs for 557 steps with 116 atoms 64.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.839148333 -329.847076391 -329.847076391 Force two-norm initial, final = 1.50017 1.22487e-05 Force max component initial, final = 1.44832 7.47283e-06 Final line search alpha, max atom move = 1 7.47283e-06 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64183 | 0.64183 | 0.64183 | 0.0 | 84.31 Neigh | 0.032353 | 0.032353 | 0.032353 | 0.0 | 4.25 Comm | 0.039898 | 0.039898 | 0.039898 | 0.0 | 5.24 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00060678 | 0.00060678 | 0.00060678 | 0.0 | 0.08 Other | | 0.04644 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 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 : 198933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198933 -329.77642 -329.77642 337.26608 -44.717772 42.407707 1014.1083 -329.77642 0 199000 -329.78226 -329.78226 9.3212551 81.240753 0.55587684 -53.832864 -329.78226 0 199100 -329.78231 -329.78231 0.30174692 -5.7964286 -5.9666761 12.668345 -329.78231 0 199200 -329.78232 -329.78232 1.1987696 1.5514272 1.0875666 0.95731494 -329.78232 0 199300 -329.78232 -329.78232 0.025446796 0.031993337 0.029690851 0.014656199 -329.78232 0 199400 -329.78232 -329.78232 0.00051376287 0.0044386204 0.037829519 -0.040726851 -329.78232 0 199500 -329.78232 -329.78232 -0.00028423913 -0.00034073655 -5.7850726e-05 -0.00045413011 -329.78232 0 199600 -329.78232 -329.78232 -1.0380994e-05 -8.5350554e-06 -1.102285e-05 -1.1585076e-05 -329.78232 0 199602 -329.78232 -329.78232 -5.7704079e-08 1.7264511e-06 2.5658039e-08 -1.9252214e-06 -329.78232 0 Loop time of 0.574695 on 1 procs for 669 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.776420487 -329.782315825 -329.782315825 Force two-norm initial, final = 1.30374 4.64469e-09 Force max component initial, final = 1.25875 2.3894e-09 Final line search alpha, max atom move = 1 2.3894e-09 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45844 | 0.45844 | 0.45844 | 0.0 | 79.77 Neigh | 0.043147 | 0.043147 | 0.043147 | 0.0 | 7.51 Comm | 0.018833 | 0.018833 | 0.018833 | 0.0 | 3.28 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.00073981 | 0.00073981 | 0.00073981 | 0.0 | 0.13 Other | | 0.05341 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 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 : 199602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199602 -329.72359 -329.72359 270.28552 -62.019042 27.872829 845.00278 -329.72359 0 199700 -329.72763 -329.72763 4.9819843 9.5998201 -4.4445997 9.7907325 -329.72763 0 199800 -329.72765 -329.72765 -0.56081819 -1.2651959 -0.8102913 0.3930326 -329.72765 0 199900 -329.72765 -329.72765 -0.53175784 0.27169861 -0.7611229 -1.1058492 -329.72765 0 200000 -329.72765 -329.72765 0.24888844 0.39567806 0.18108717 0.16990009 -329.72765 0 200100 -329.72765 -329.72765 0.20694452 0.23151813 0.36560496 0.023710472 -329.72765 0 200200 -329.72765 -329.72765 0.055259565 0.15970348 0.026457338 -0.020382127 -329.72765 0 200300 -329.72765 -329.72765 0.30313767 0.279881 0.031995535 0.59753646 -329.72765 0 200400 -329.72765 -329.72765 -0.010175751 -0.013205711 -0.0066577487 -0.010663792 -329.72765 0 200452 -329.72765 -329.72765 1.1432078e-05 0.00017540238 0.00067093508 -0.00081204122 -329.72765 0 Loop time of 0.90734 on 1 procs for 850 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 = -329.723586911 -329.727647727 -329.727647727 Force two-norm initial, final = 1.08752 1.33685e-06 Force max component initial, final = 1.04915 1.00813e-06 Final line search alpha, max atom move = 1 1.00813e-06 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7317 | 0.7317 | 0.7317 | 0.0 | 80.64 Neigh | 0.033348 | 0.033348 | 0.033348 | 0.0 | 3.68 Comm | 0.039662 | 0.039662 | 0.039662 | 0.0 | 4.37 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.02 Modify | 0.00092483 | 0.00092483 | 0.00092483 | 0.0 | 0.10 Other | | 0.1016 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 Neighbor list builds = 82 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 200452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200452 -329.68041 -329.68041 207.91079 -62.384599 13.826644 672.29033 -329.68041 0 200500 -329.68291 -329.68291 2.6466617 2.1529203 7.3095934 -1.5225287 -329.68291 0 200600 -329.68298 -329.68298 0.10802626 0.6552051 -0.8514628 0.52033648 -329.68298 0 200700 -329.68298 -329.68298 1.6232778 2.9243306 1.2342996 0.71120338 -329.68298 0 200800 -329.68298 -329.68298 0.014268001 -0.036623488 0.040312434 0.039115057 -329.68298 0 200900 -329.68298 -329.68298 9.6924386e-07 8.5828435e-05 -3.0420478e-05 -5.2500225e-05 -329.68298 0 201000 -329.68298 -329.68298 4.7359024e-07 2.6374927e-07 4.9607406e-07 6.6094739e-07 -329.68298 0 201100 -329.68298 -329.68298 -4.6341888e-09 -1.7508247e-08 -1.937379e-09 5.543059e-09 -329.68298 0 201101 -329.68298 -329.68298 4.4836276e-09 7.3780866e-09 2.97091e-09 3.1018862e-09 -329.68298 0 Loop time of 0.544742 on 1 procs for 649 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.680409762 -329.682979107 -329.682979107 Force two-norm initial, final = 0.866241 1.7144e-11 Force max component initial, final = 0.834904 9.16526e-12 Final line search alpha, max atom move = 1 9.16526e-12 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45045 | 0.45045 | 0.45045 | 0.0 | 82.69 Neigh | 0.024145 | 0.024145 | 0.024145 | 0.0 | 4.43 Comm | 0.017069 | 0.017069 | 0.017069 | 0.0 | 3.13 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00068665 | 0.00068665 | 0.00068665 | 0.0 | 0.13 Other | | 0.05225 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14668 ave 14668 max 14668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14668 Ave neighs/atom = 126.448 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 : 201101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201101 -329.64704 -329.64704 155.23103 -41.04134 3.5522515 503.18217 -329.64704 0 201200 -329.64848 -329.64848 5.0364252 -5.1103366 10.840279 9.379333 -329.64848 0 201300 -329.64849 -329.64849 -1.3151902 -0.75175382 -0.96173416 -2.2320827 -329.64849 0 201400 -329.64849 -329.64849 -0.029988333 -0.13585953 0.0099869325 0.0359076 -329.64849 0 201500 -329.64849 -329.64849 0.032147801 0.046833185 0.12466225 -0.075052035 -329.64849 0 201600 -329.64849 -329.64849 -5.7114925e-06 6.9551517e-05 8.3917357e-06 -9.507773e-05 -329.64849 0 201692 -329.64849 -329.64849 5.3292352e-06 -6.2049374e-06 1.6040772e-05 6.1518707e-06 -329.64849 0 Loop time of 0.496008 on 1 procs for 591 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.647040985 -329.648491892 -329.648491892 Force two-norm initial, final = 0.647753 2.27397e-08 Force max component initial, final = 0.625004 1.99269e-08 Final line search alpha, max atom move = 1 1.99269e-08 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3985 | 0.3985 | 0.3985 | 0.0 | 80.34 Neigh | 0.034131 | 0.034131 | 0.034131 | 0.0 | 6.88 Comm | 0.015837 | 0.015837 | 0.015837 | 0.0 | 3.19 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00060201 | 0.00060201 | 0.00060201 | 0.0 | 0.12 Other | | 0.04684 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14661 ave 14661 max 14661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14661 Ave neighs/atom = 126.388 Neighbor list builds = 84 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 201692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201692 -329.62409 -329.62409 109.49875 -7.7572474 -1.9474115 338.20091 -329.62409 0 201700 -329.62456 -329.62456 43.026338 71.153302 91.070436 -33.144725 -329.62456 0 201800 -329.62476 -329.62476 -2.3198105 0.30589367 -5.995112 -1.2702132 -329.62476 0 201900 -329.62476 -329.62476 -0.0307018 0.11872264 0.031495016 -0.24232306 -329.62476 0 202000 -329.62476 -329.62476 -0.036017373 -0.078022061 -0.012812686 -0.017217373 -329.62476 0 202100 -329.62476 -329.62476 0.0074735471 0.016117355 0.0088396379 -0.0025363516 -329.62476 0 202200 -329.62476 -329.62476 0.00020059678 0.0002961382 0.00069215423 -0.0003865021 -329.62476 0 202300 -329.62476 -329.62476 1.7128204e-05 -6.182066e-06 1.3920649e-05 4.364603e-05 -329.62476 0 202400 -329.62476 -329.62476 8.6729537e-08 -4.7823525e-06 4.2469792e-06 7.955619e-07 -329.62476 0 202471 -329.62476 -329.62476 -6.725336e-09 -1.72553e-08 2.6251998e-09 -5.5459073e-09 -329.62476 0 Loop time of 0.81082 on 1 procs for 779 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 = -329.624091199 -329.624761082 -329.624761082 Force two-norm initial, final = 0.434352 3.43511e-11 Force max component initial, final = 0.420137 2.14382e-11 Final line search alpha, max atom move = 1 2.14382e-11 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69265 | 0.69265 | 0.69265 | 0.0 | 85.43 Neigh | 0.018762 | 0.018762 | 0.018762 | 0.0 | 2.31 Comm | 0.021027 | 0.021027 | 0.021027 | 0.0 | 2.59 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.00088406 | 0.00088406 | 0.00088406 | 0.0 | 0.11 Other | | 0.07734 | | | 9.54 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: 14669 ave 14669 max 14669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14669 Ave neighs/atom = 126.457 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 : 202471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202471 -329.61234 -329.61234 59.958163 11.186574 -2.9825567 171.67047 -329.61234 0 202500 -329.61251 -329.61251 11.845455 4.0934556 13.443534 17.999376 -329.61251 0 202600 -329.61252 -329.61252 1.7067961 1.4185703 0.63642113 3.0653968 -329.61252 0 202700 -329.61252 -329.61252 -0.56714439 -0.66377361 -0.79470333 -0.24295624 -329.61252 0 202800 -329.61252 -329.61252 0.23596708 -0.03153625 -0.071019155 0.81045663 -329.61252 0 202900 -329.61252 -329.61252 0.19153536 0.26475866 0.13830222 0.17154519 -329.61252 0 202974 -329.61252 -329.61252 -0.00023846089 -3.4038485e-05 -7.6463481e-05 -0.0006048807 -329.61252 0 Loop time of 0.506808 on 1 procs for 503 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 = -329.612335642 -329.612521866 -329.612521866 Force two-norm initial, final = 0.221388 1.40308e-06 Force max component initial, final = 0.213282 7.51496e-07 Final line search alpha, max atom move = 1 7.51496e-07 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44407 | 0.44407 | 0.44407 | 0.0 | 87.62 Neigh | 0.011401 | 0.011401 | 0.011401 | 0.0 | 2.25 Comm | 0.012215 | 0.012215 | 0.012215 | 0.0 | 2.41 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00050259 | 0.00050259 | 0.00050259 | 0.0 | 0.10 Other | | 0.03853 | | | 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: 14661 ave 14661 max 14661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14661 Ave neighs/atom = 126.388 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 : 202974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202974 -329.61222 -329.61222 0.36870704 1.2080432 -1.2355853 1.1336632 -329.61222 0 203000 -329.61223 -329.61223 1.3683193 0.85547225 1.7145135 1.5349721 -329.61223 0 203100 -329.61223 -329.61223 0.20147662 -0.4066866 0.38581463 0.62530182 -329.61223 0 203200 -329.61223 -329.61223 0.13755232 0.14176459 -0.072583385 0.34347575 -329.61223 0 203300 -329.61223 -329.61223 0.46917933 0.37982841 0.27688126 0.75082832 -329.61223 0 203400 -329.61223 -329.61223 0.0052129411 0.016558576 -0.0063801055 0.005460353 -329.61223 0 203500 -329.61223 -329.61223 0.0029843945 0.0015727183 0.0041615991 0.003218866 -329.61223 0 203600 -329.61223 -329.61223 2.8222171e-06 -4.3902571e-05 3.5229707e-05 1.7139515e-05 -329.61223 0 203700 -329.61223 -329.61223 -3.8057424e-08 -3.4039163e-08 -4.2687295e-08 -3.7445812e-08 -329.61223 0 203768 -329.61223 -329.61223 4.8338263e-09 -4.0350193e-09 -9.4785125e-11 1.8631283e-08 -329.61223 0 Loop time of 0.696808 on 1 procs for 794 steps with 116 atoms 86.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.612220311 -329.612233621 -329.612233621 Force two-norm initial, final = 0.0155339 3.39673e-11 Force max component initial, final = 0.00573177 2.31487e-11 Final line search alpha, max atom move = 1 2.31487e-11 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58445 | 0.58445 | 0.58445 | 0.0 | 83.88 Neigh | 0.0015891 | 0.0015891 | 0.0015891 | 0.0 | 0.23 Comm | 0.017684 | 0.017684 | 0.017684 | 0.0 | 2.54 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.02 Modify | 0.00082159 | 0.00082159 | 0.00082159 | 0.0 | 0.12 Other | | 0.0921 | | | 13.22 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: 14661 ave 14661 max 14661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14661 Ave neighs/atom = 126.388 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 : 203768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203768 -329.62374 -329.62374 -57.828594 -10.355967 0.87570371 -164.00552 -329.62374 0 203800 -329.6239 -329.6239 -1.242699 -7.5886292 0.076367294 3.7841648 -329.6239 0 203900 -329.62391 -329.62391 0.25283772 0.11527362 0.45773473 0.1855048 -329.62391 0 204000 -329.62391 -329.62391 -0.27396323 -0.15685937 -0.24444571 -0.42058461 -329.62391 0 204100 -329.62391 -329.62391 -0.022040687 -0.0074599304 0.053619056 -0.11228118 -329.62391 0 204200 -329.62391 -329.62391 -0.0014889054 -0.0031095209 -0.0035346187 0.0021774235 -329.62391 0 204300 -329.62391 -329.62391 4.1790932e-05 -1.3185173e-05 4.5518256e-05 9.3039714e-05 -329.62391 0 204395 -329.62391 -329.62391 -1.7728931e-08 1.2189267e-07 -1.2323458e-07 -5.1844879e-08 -329.62391 0 Loop time of 0.554719 on 1 procs for 627 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 = -329.623737668 -329.62391045 -329.62391045 Force two-norm initial, final = 0.211258 2.35709e-10 Force max component initial, final = 0.203771 1.53104e-10 Final line search alpha, max atom move = 1 1.53104e-10 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46462 | 0.46462 | 0.46462 | 0.0 | 83.76 Neigh | 0.0097976 | 0.0097976 | 0.0097976 | 0.0 | 1.77 Comm | 0.015338 | 0.015338 | 0.015338 | 0.0 | 2.76 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00065994 | 0.00065994 | 0.00065994 | 0.0 | 0.12 Other | | 0.06419 | | | 11.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14671 ave 14671 max 14671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14671 Ave neighs/atom = 126.474 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 : 204395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204395 -329.6465 -329.6465 -102.99652 5.5525606 0.81082806 -315.35294 -329.6465 0 204400 -329.64698 -329.64698 -82.366299 -155.7772 -118.15263 26.830935 -329.64698 0 204500 -329.64712 -329.64712 0.29883713 -0.68741293 2.28338 -0.69945572 -329.64712 0 204600 -329.64712 -329.64712 0.23720589 0.32052669 0.26934174 0.12174923 -329.64712 0 204700 -329.64712 -329.64712 0.054501473 -0.0016646641 0.040775114 0.12439397 -329.64712 0 204783 -329.64712 -329.64712 0.00017034832 -0.00066019748 2.318602e-05 0.0011480564 -329.64712 0 Loop time of 0.356308 on 1 procs for 388 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.646498945 -329.647120867 -329.647120867 Force two-norm initial, final = 0.404969 4.29179e-06 Force max component initial, final = 0.391793 1.42638e-06 Final line search alpha, max atom move = 1 1.42638e-06 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28255 | 0.28255 | 0.28255 | 0.0 | 79.30 Neigh | 0.026664 | 0.026664 | 0.026664 | 0.0 | 7.48 Comm | 0.01181 | 0.01181 | 0.01181 | 0.0 | 3.31 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.00041628 | 0.00041628 | 0.00041628 | 0.0 | 0.12 Other | | 0.03479 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 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 : 204783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204783 -329.67984 -329.67984 -141.5804 36.534139 -3.3748271 -457.90051 -329.67984 0 204800 -329.68104 -329.68104 -4.7121083 -13.00679 18.328718 -19.458253 -329.68104 0 204900 -329.68116 -329.68116 0.27725709 2.8390268 -2.1259511 0.11869557 -329.68116 0 205000 -329.68117 -329.68117 -0.52612845 -0.47452186 -0.23293924 -0.87092424 -329.68117 0 205100 -329.68117 -329.68117 -0.35273758 -0.311131 -0.0026713671 -0.74441037 -329.68117 0 205200 -329.68117 -329.68117 -0.020840474 -0.013842754 -0.02780576 -0.020872908 -329.68117 0 205300 -329.68117 -329.68117 -1.2688937e-05 1.7105288e-06 -4.9252036e-05 9.4746948e-06 -329.68117 0 205400 -329.68117 -329.68117 -8.1835332e-08 -4.033256e-07 -4.2148432e-07 5.7930392e-07 -329.68117 0 205500 -329.68117 -329.68117 5.9492726e-09 -5.3094689e-08 2.2235962e-08 4.8706544e-08 -329.68117 0 205554 -329.68117 -329.68117 -1.648897e-08 -3.2349949e-08 1.4749311e-08 -3.1866272e-08 -329.68117 0 Loop time of 0.622042 on 1 procs for 771 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.679835194 -329.68116756 -329.68116756 Force two-norm initial, final = 0.589554 6.72724e-11 Force max component initial, final = 0.568838 4.01798e-11 Final line search alpha, max atom move = 1 4.01798e-11 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51193 | 0.51193 | 0.51193 | 0.0 | 82.30 Neigh | 0.030016 | 0.030016 | 0.030016 | 0.0 | 4.83 Comm | 0.019448 | 0.019448 | 0.019448 | 0.0 | 3.13 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.03 Modify | 0.00074911 | 0.00074911 | 0.00074911 | 0.0 | 0.12 Other | | 0.05974 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 Neighbor list builds = 82 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 205554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205554 -329.72324 -329.72324 -185.77574 55.686362 -12.089329 -600.92426 -329.72324 0 205600 -329.72549 -329.72549 30.954561 38.533169 26.294063 28.036451 -329.72549 0 205700 -329.72558 -329.72558 1.1354443 0.86874173 1.586292 0.95129931 -329.72558 0 205800 -329.72558 -329.72558 0.1505796 0.49706598 0.066351405 -0.11167859 -329.72558 0 205900 -329.72558 -329.72558 -0.00037009239 -0.00054817626 0.00054259157 -0.0011046925 -329.72558 0 205925 -329.72558 -329.72558 -0.000128897 -0.00019894029 -0.0002256156 3.7864891e-05 -329.72558 0 Loop time of 0.343056 on 1 procs for 371 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 = -329.723235069 -329.725577796 -329.725577796 Force two-norm initial, final = 0.774372 1.82542e-06 Force max component initial, final = 0.746414 4.51805e-07 Final line search alpha, max atom move = 1 4.51805e-07 Iterations, force evaluations = 371 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2681 | 0.2681 | 0.2681 | 0.0 | 78.15 Neigh | 0.029602 | 0.029602 | 0.029602 | 0.0 | 8.63 Comm | 0.010752 | 0.010752 | 0.010752 | 0.0 | 3.13 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.00038314 | 0.00038314 | 0.00038314 | 0.0 | 0.11 Other | | 0.03415 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 Neighbor list builds = 71 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 205925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205925 -329.77672 -329.77672 -239.80939 52.366984 -24.445688 -747.34946 -329.77672 0 206000 -329.78037 -329.78037 -0.3628181 31.20778 -26.167312 -6.128922 -329.78037 0 206100 -329.78042 -329.78042 3.5536616 2.4136624 3.5879117 4.6594108 -329.78042 0 206200 -329.78042 -329.78042 1.7737751 1.6341081 1.5883203 2.0988967 -329.78042 0 206300 -329.78042 -329.78042 -0.018082847 -0.075269798 -0.075136888 0.096158145 -329.78042 0 206400 -329.78042 -329.78042 -0.14715316 -0.12087482 -0.073082353 -0.2475023 -329.78042 0 206500 -329.78042 -329.78042 -0.10801144 -0.10656695 -0.13903903 -0.078428345 -329.78042 0 206600 -329.78042 -329.78042 -0.19933878 -0.085962874 -0.18136216 -0.3306913 -329.78042 0 206700 -329.78042 -329.78042 -0.052336635 -0.076412904 -0.045454554 -0.035142446 -329.78042 0 206800 -329.78042 -329.78042 -0.0040144323 -0.0051975976 0.0029047264 -0.0097504256 -329.78042 0 206900 -329.78042 -329.78042 -7.240535e-06 1.2159271e-05 -9.4564247e-06 -2.4424451e-05 -329.78042 0 207000 -329.78042 -329.78042 8.6263781e-07 -5.2933357e-08 2.0612213e-08 2.6202346e-06 -329.78042 0 207038 -329.78042 -329.78042 -4.6170914e-07 -5.4972664e-07 -5.4379945e-07 -2.9160133e-07 -329.78042 0 Loop time of 1.04245 on 1 procs for 1113 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 = -329.776715815 -329.780418223 -329.780418223 Force two-norm initial, final = 0.961306 1.07146e-09 Force max component initial, final = 0.928126 6.8246e-10 Final line search alpha, max atom move = 1 6.8246e-10 Iterations, force evaluations = 1113 2226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86026 | 0.86026 | 0.86026 | 0.0 | 82.52 Neigh | 0.034895 | 0.034895 | 0.034895 | 0.0 | 3.35 Comm | 0.027975 | 0.027975 | 0.027975 | 0.0 | 2.68 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.02 Modify | 0.001132 | 0.001132 | 0.001132 | 0.0 | 0.11 Other | | 0.118 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 207038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207038 -329.84081 -329.84081 -298.85805 32.288912 -37.648606 -891.21446 -329.84081 0 207100 -329.84605 -329.84605 -82.683872 -37.797285 -87.743619 -122.51071 -329.84605 0 207200 -329.8462 -329.8462 1.3806569 0.96527654 2.067894 1.1088003 -329.8462 0 207300 -329.8462 -329.8462 -0.84625797 -1.1441006 0.25893227 -1.6536056 -329.8462 0 207400 -329.8462 -329.8462 -0.21968156 -0.23379106 -0.16480338 -0.26045025 -329.8462 0 207500 -329.8462 -329.8462 -0.1528604 -0.27829787 -0.015020847 -0.1652625 -329.8462 0 207600 -329.8462 -329.8462 -0.17875129 -0.51657103 0.019157504 -0.038840353 -329.8462 0 207700 -329.8462 -329.8462 -0.1497486 -0.21049126 -0.072547203 -0.16620733 -329.8462 0 207800 -329.8462 -329.8462 -8.1508105e-05 0.00011252567 -0.001180008 0.00082295804 -329.8462 0 207900 -329.8462 -329.8462 -7.7061407e-06 -1.2777049e-05 -1.3139421e-05 2.7980481e-06 -329.8462 0 208000 -329.8462 -329.8462 -2.9845625e-07 -8.3580142e-07 -3.8705984e-07 3.2749252e-07 -329.8462 0 208100 -329.8462 -329.8462 1.6430158e-09 3.4192516e-09 1.6165058e-09 -1.0670994e-10 -329.8462 0 208200 -329.8462 -329.8462 5.783709e-09 6.988876e-09 4.8596471e-09 5.502604e-09 -329.8462 0 208243 -329.8462 -329.8462 -1.3863319e-09 -1.5149641e-09 -2.0687254e-09 -5.7530622e-10 -329.8462 0 Loop time of 1.41587 on 1 procs for 1205 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 = -329.840810073 -329.846200272 -329.846200272 Force two-norm initial, final = 1.14446 3.53901e-12 Force max component initial, final = 1.10653 2.56785e-12 Final line search alpha, max atom move = 1 2.56785e-12 Iterations, force evaluations = 1205 2410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1947 | 1.1947 | 1.1947 | 0.0 | 84.38 Neigh | 0.070606 | 0.070606 | 0.070606 | 0.0 | 4.99 Comm | 0.032739 | 0.032739 | 0.032739 | 0.0 | 2.31 Output | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.02 Modify | 0.0012755 | 0.0012755 | 0.0012755 | 0.0 | 0.09 Other | | 0.1163 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 208243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208243 -329.91606 -329.91606 -351.43371 8.5591149 -46.452925 -1016.4073 -329.91606 0 208300 -329.92304 -329.92304 40.836397 28.91985 53.425289 40.164053 -329.92304 0 208400 -329.92327 -329.92327 1.3454601 2.0748644 -0.77960649 2.7411223 -329.92327 0 208500 -329.92328 -329.92328 0.021374775 0.36082651 -0.48503591 0.18833372 -329.92328 0 208600 -329.92328 -329.92328 -0.12184676 -0.1921502 0.023247963 -0.19663805 -329.92328 0 208688 -329.92328 -329.92328 0.0057522151 0.016184853 -0.0014153679 0.0024871598 -329.92328 0 Loop time of 0.578141 on 1 procs for 445 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 = -329.916058265 -329.923276618 -329.923276618 Force two-norm initial, final = 1.30488 2.20178e-05 Force max component initial, final = 1.26161 2.00794e-05 Final line search alpha, max atom move = 1 2.00794e-05 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4733 | 0.4733 | 0.4733 | 0.0 | 81.87 Neigh | 0.040581 | 0.040581 | 0.040581 | 0.0 | 7.02 Comm | 0.013933 | 0.013933 | 0.013933 | 0.0 | 2.41 Output | 7.9393e-05 | 7.9393e-05 | 7.9393e-05 | 0.0 | 0.01 Modify | 0.00049353 | 0.00049353 | 0.00049353 | 0.0 | 0.09 Other | | 0.04975 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 105 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 : 208688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208688 -330.00189 -330.00189 -384.94862 -7.1109262 -45.608175 -1102.1268 -330.00189 0 208700 -330.0096 -330.0096 167.24639 -72.914584 420.07639 154.57737 -330.0096 0 208800 -330.01065 -330.01065 7.1734196 -45.649634 30.658768 36.511125 -330.01065 0 208900 -330.01072 -330.01072 -0.088410613 -0.09335834 0.011336544 -0.18321004 -330.01072 0 209000 -330.01072 -330.01072 -0.3240606 -0.74401659 0.23409013 -0.46225535 -330.01072 0 209100 -330.01072 -330.01072 0.28784784 -0.063519026 0.5416375 0.38542504 -330.01072 0 209200 -330.01072 -330.01072 0.090070959 0.27717621 -0.2109397 0.20397636 -330.01072 0 209300 -330.01072 -330.01072 0.0099924757 0.011091854 -3.4816968e-05 0.01892039 -330.01072 0 209400 -330.01072 -330.01072 0.028914653 0.079782676 -0.014035878 0.020997161 -330.01072 0 209500 -330.01072 -330.01072 4.7356213e-06 -3.3591825e-05 4.1591359e-06 4.3639553e-05 -330.01072 0 209588 -330.01072 -330.01072 2.9438613e-07 4.4645321e-07 3.330778e-07 1.0362738e-07 -330.01072 0 Loop time of 0.768201 on 1 procs for 900 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 = -330.001885238 -330.010720867 -330.010720867 Force two-norm initial, final = 1.41596 6.4571e-09 Force max component initial, final = 1.36755 1.40613e-09 Final line search alpha, max atom move = 1 1.40613e-09 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63134 | 0.63134 | 0.63134 | 0.0 | 82.18 Neigh | 0.037034 | 0.037034 | 0.037034 | 0.0 | 4.82 Comm | 0.023962 | 0.023962 | 0.023962 | 0.0 | 3.12 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.02 Modify | 0.00095248 | 0.00095248 | 0.00095248 | 0.0 | 0.12 Other | | 0.07476 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 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 : 209588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209588 -330.09558 -330.09558 -398.44754 -20.834475 -35.477003 -1139.0311 -330.09558 0 209600 -330.10439 -330.10439 179.32786 -6.0631232 373.29493 170.75177 -330.10439 0 209700 -330.10554 -330.10554 -1.2680962 -10.5901 4.3155681 2.4702432 -330.10554 0 209800 -330.10554 -330.10554 0.25713657 0.2466065 -0.19379938 0.71860258 -330.10554 0 209900 -330.10554 -330.10554 0.024840211 0.044687599 0.049597615 -0.019764582 -330.10554 0 210000 -330.10554 -330.10554 -0.011745315 -0.011742593 -0.010902802 -0.012590552 -330.10554 0 210012 -330.10554 -330.10554 -8.3123276e-05 7.9502883e-05 0.0001495619 -0.00047843461 -330.10554 0 Loop time of 0.345144 on 1 procs for 424 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 = -330.095579765 -330.105544297 -330.105544297 Force two-norm initial, final = 1.46535 8.72139e-07 Force max component initial, final = 1.41284 5.93566e-07 Final line search alpha, max atom move = 1 5.93566e-07 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27368 | 0.27368 | 0.27368 | 0.0 | 79.29 Neigh | 0.028235 | 0.028235 | 0.028235 | 0.0 | 8.18 Comm | 0.011194 | 0.011194 | 0.011194 | 0.0 | 3.24 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.03 Modify | 0.00041175 | 0.00041175 | 0.00041175 | 0.0 | 0.12 Other | | 0.03152 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 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 : 210012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210012 -330.19248 -330.19248 -399.072 -48.304447 -19.827231 -1129.0843 -330.19248 0 210100 -330.20286 -330.20286 -8.9674483 1.3946729 -15.476253 -12.820765 -330.20286 0 210200 -330.20294 -330.20294 0.96104591 0.069832971 2.9341317 -0.12082699 -330.20294 0 210300 -330.20294 -330.20294 0.88603665 0.10939387 2.818699 -0.26998294 -330.20294 0 210400 -330.20294 -330.20294 0.013589741 0.29166772 -0.033501969 -0.21739653 -330.20294 0 210500 -330.20294 -330.20294 -0.052219985 -0.1388294 -0.042875647 0.025045097 -330.20294 0 210600 -330.20294 -330.20294 -0.011544615 -0.024249959 0.0015465055 -0.011930391 -330.20294 0 210674 -330.20294 -330.20294 -0.0059258432 -0.0053304471 0.01385388 -0.026300963 -330.20294 0 Loop time of 0.775337 on 1 procs for 662 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 = -330.192480306 -330.202942346 -330.202942346 Force two-norm initial, final = 1.4557 4.16906e-05 Force max component initial, final = 1.4 3.26195e-05 Final line search alpha, max atom move = 1 3.26195e-05 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59355 | 0.59355 | 0.59355 | 0.0 | 76.55 Neigh | 0.050083 | 0.050083 | 0.050083 | 0.0 | 6.46 Comm | 0.030964 | 0.030964 | 0.030964 | 0.0 | 3.99 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00074196 | 0.00074196 | 0.00074196 | 0.0 | 0.10 Other | | 0.09987 | | | 12.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 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 : 210674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210674 -330.28657 -330.28657 -383.22616 -87.937742 3.773932 -1065.5147 -330.28657 0 210700 -330.29614 -330.29614 -12.411649 60.871935 -18.783495 -79.323388 -330.29614 0 210800 -330.29662 -330.29662 -0.32093663 1.7752325 -1.9880417 -0.7500007 -330.29662 0 210900 -330.29663 -330.29663 0.85338812 1.0275389 0.81810559 0.71451988 -330.29663 0 211000 -330.29663 -330.29663 0.005879144 0.16720093 -0.037674096 -0.1118894 -330.29663 0 211100 -330.29663 -330.29663 -0.0014168443 -0.0010717446 0.016999358 -0.020178146 -330.29663 0 211200 -330.29663 -330.29663 -0.0014307439 -0.0013857664 -0.0020476971 -0.0008587684 -330.29663 0 211300 -330.29663 -330.29663 1.6020756e-05 2.2426078e-05 -1.0726072e-05 3.6362262e-05 -330.29663 0 211400 -330.29663 -330.29663 -1.7470671e-08 -1.6483521e-07 1.9281562e-07 -8.0392426e-08 -330.29663 0 211482 -330.29663 -330.29663 -2.1975068e-09 -3.4169603e-09 -2.8019086e-09 -3.7365146e-10 -330.29663 0 Loop time of 0.746596 on 1 procs for 808 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 = -330.286570499 -330.29663025 -330.29663025 Force two-norm initial, final = 1.37896 1.01137e-11 Force max component initial, final = 1.32073 4.23317e-12 Final line search alpha, max atom move = 1 4.23317e-12 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62677 | 0.62677 | 0.62677 | 0.0 | 83.95 Neigh | 0.034194 | 0.034194 | 0.034194 | 0.0 | 4.58 Comm | 0.020983 | 0.020983 | 0.020983 | 0.0 | 2.81 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00085664 | 0.00085664 | 0.00085664 | 0.0 | 0.11 Other | | 0.06364 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14769 ave 14769 max 14769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14769 Ave neighs/atom = 127.319 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 : 211482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211482 -330.37041 -330.37041 -338.11495 -126.49739 39.119956 -926.96743 -330.37041 0 211500 -330.37809 -330.37809 174.73753 233.46616 113.17936 177.56705 -330.37809 0 211600 -330.37877 -330.37877 -11.593878 -22.37771 -3.2531596 -9.1507644 -330.37877 0 211700 -330.3788 -330.3788 -0.035400307 -0.17332915 0.50997062 -0.44284239 -330.3788 0 211800 -330.3788 -330.3788 0.031640339 0.70438217 0.28635544 -0.8958166 -330.3788 0 211900 -330.3788 -330.3788 -0.065861114 -0.064008735 -0.069394368 -0.06418024 -330.3788 0 211927 -330.3788 -330.3788 -0.0051938815 -0.015742161 -0.002514653 0.0026751697 -330.3788 0 Loop time of 0.443173 on 1 procs for 445 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 = -330.370414359 -330.378800455 -330.378800455 Force two-norm initial, final = 1.20887 6.82092e-05 Force max component initial, final = 1.14863 1.9498e-05 Final line search alpha, max atom move = 1 1.9498e-05 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31876 | 0.31876 | 0.31876 | 0.0 | 71.93 Neigh | 0.041591 | 0.041591 | 0.041591 | 0.0 | 9.38 Comm | 0.013478 | 0.013478 | 0.013478 | 0.0 | 3.04 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.03 Modify | 0.0004611 | 0.0004611 | 0.0004611 | 0.0 | 0.10 Other | | 0.06876 | | | 15.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14790 ave 14790 max 14790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14790 Ave neighs/atom = 127.5 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 : 211927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211927 -330.43571 -330.43571 -251.09827 -151.03851 82.439019 -684.69533 -330.43571 0 212000 -330.44089 -330.44089 -9.0416546 -7.4267556 -1.6391636 -18.059045 -330.44089 0 212100 -330.44098 -330.44098 -4.7657799 -2.5323786 -2.5311525 -9.2338085 -330.44098 0 212200 -330.44098 -330.44098 -1.5053447 -0.018168766 -1.2346966 -3.2631686 -330.44098 0 212300 -330.44099 -330.44099 -3.549796 -2.8832434 -3.2031269 -4.5630178 -330.44099 0 212400 -330.44099 -330.44099 -0.026422436 0.13832272 0.26948631 -0.48707633 -330.44099 0 212500 -330.44099 -330.44099 -0.0068402557 -0.072162575 -0.058252147 0.10989395 -330.44099 0 212600 -330.44099 -330.44099 0.031090557 0.047287982 -0.022292844 0.068276534 -330.44099 0 212700 -330.44099 -330.44099 4.1882493e-05 0.00035012842 -0.00047481217 0.00025033123 -330.44099 0 212800 -330.44099 -330.44099 1.442659e-07 -8.3268962e-07 -9.6632506e-07 2.2318124e-06 -330.44099 0 212900 -330.44099 -330.44099 -7.0220258e-08 3.9326571e-08 -6.6866452e-08 -1.8312089e-07 -330.44099 0 212989 -330.44099 -330.44099 3.5415261e-09 4.0036503e-09 2.0166527e-09 4.6042754e-09 -330.44099 0 Loop time of 0.977956 on 1 procs for 1062 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 = -330.435707792 -330.44098829 -330.44098829 Force two-norm initial, final = 0.911549 8.42875e-12 Force max component initial, final = 0.848181 5.70497e-12 Final line search alpha, max atom move = 1 5.70497e-12 Iterations, force evaluations = 1062 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75961 | 0.75961 | 0.75961 | 0.0 | 77.67 Neigh | 0.070167 | 0.070167 | 0.070167 | 0.0 | 7.17 Comm | 0.028176 | 0.028176 | 0.028176 | 0.0 | 2.88 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.02 Modify | 0.0011499 | 0.0011499 | 0.0011499 | 0.0 | 0.12 Other | | 0.1187 | | | 12.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 102 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 212989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212989 -330.47569 -330.47569 -122.09403 -149.45463 127.0422 -343.86964 -330.47569 0 213000 -330.47693 -330.47693 -164.35464 -145.66473 -252.92832 -94.470862 -330.47693 0 213100 -330.47733 -330.47733 7.782656 8.4089034 10.728006 4.2110587 -330.47733 0 213200 -330.47734 -330.47734 -0.54699311 -0.6622252 -0.26842349 -0.71033063 -330.47734 0 213300 -330.47734 -330.47734 -0.10128952 -0.1097856 -0.016038855 -0.17804409 -330.47734 0 213400 -330.47734 -330.47734 -0.0057387204 0.032992052 0.046227511 -0.096435725 -330.47734 0 213492 -330.47734 -330.47734 -0.00045198958 -0.00052008988 -0.00029086816 -0.00054501068 -330.47734 0 Loop time of 0.485035 on 1 procs for 503 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 = -330.475689791 -330.477339924 -330.477339924 Force two-norm initial, final = 0.50908 1.13584e-06 Force max component initial, final = 0.425878 6.75084e-07 Final line search alpha, max atom move = 1 6.75084e-07 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38726 | 0.38726 | 0.38726 | 0.0 | 79.84 Neigh | 0.030654 | 0.030654 | 0.030654 | 0.0 | 6.32 Comm | 0.023806 | 0.023806 | 0.023806 | 0.0 | 4.91 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.02 Modify | 0.00057125 | 0.00057125 | 0.00057125 | 0.0 | 0.12 Other | | 0.04266 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 Neighbor list builds = 75 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 213492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213492 -330.48815 -330.48815 -1.1877345 -149.93697 170.83527 -24.461504 -330.48815 0 213500 -330.48826 -330.48826 -2.7193719 4.5386697 -0.41184156 -12.284944 -330.48826 0 213600 -330.48828 -330.48828 -1.1137976 -1.8665223 0.087551836 -1.5624222 -330.48828 0 213700 -330.48828 -330.48828 -1.0887239 -2.6532352 -1.6752111 1.0622746 -330.48828 0 213800 -330.48828 -330.48828 -0.57815957 0.18967149 -0.3899329 -1.5342173 -330.48828 0 213900 -330.48828 -330.48828 0.084343671 0.060378888 0.12561619 0.067035937 -330.48828 0 214000 -330.48828 -330.48828 0.00029715439 0.0086086633 0.0087361237 -0.016453324 -330.48828 0 214075 -330.48828 -330.48828 -0.0010450481 0.002344703 0.0095015574 -0.014981405 -330.48828 0 Loop time of 0.501412 on 1 procs for 583 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 = -330.488152611 -330.488282139 -330.488282139 Force two-norm initial, final = 0.285091 3.60271e-05 Force max component initial, final = 0.211551 1.85524e-05 Final line search alpha, max atom move = 1 1.85524e-05 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4279 | 0.4279 | 0.4279 | 0.0 | 85.34 Neigh | 0.0077341 | 0.0077341 | 0.0077341 | 0.0 | 1.54 Comm | 0.014981 | 0.014981 | 0.014981 | 0.0 | 2.99 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.03 Modify | 0.00064802 | 0.00064802 | 0.00064802 | 0.0 | 0.13 Other | | 0.05002 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 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 : 214075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214075 -330.47564 -330.47564 114.29018 -162.23441 223.35597 281.749 -330.47564 0 214100 -330.4764 -330.4764 4.7623223 5.0824319 3.7248134 5.4797215 -330.4764 0 214200 -330.47645 -330.47645 -0.18702209 -3.2310349 1.4714219 1.1985467 -330.47645 0 214300 -330.47645 -330.47645 -0.14931518 -0.15530725 -0.15652188 -0.13611641 -330.47645 0 214400 -330.47645 -330.47645 0.0022921155 0.00051662618 0.0033587658 0.0030009546 -330.47645 0 214500 -330.47645 -330.47645 -8.1340119e-08 -9.6401287e-08 -7.777398e-08 -6.9845088e-08 -330.47645 0 214600 -330.47645 -330.47645 -2.1152556e-06 -3.239963e-06 -4.9779135e-06 1.8721097e-06 -330.47645 0 214666 -330.47645 -330.47645 -1.3833528e-06 -1.7741786e-06 -1.4096146e-06 -9.6626518e-07 -330.47645 0 Loop time of 0.531697 on 1 procs for 591 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 = -330.475643103 -330.476448753 -330.476448753 Force two-norm initial, final = 0.500171 3.18912e-09 Force max component initial, final = 0.348899 2.19786e-09 Final line search alpha, max atom move = 1 2.19786e-09 Iterations, force evaluations = 591 1181 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42817 | 0.42817 | 0.42817 | 0.0 | 80.53 Neigh | 0.022473 | 0.022473 | 0.022473 | 0.0 | 4.23 Comm | 0.015657 | 0.015657 | 0.015657 | 0.0 | 2.94 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00059652 | 0.00059652 | 0.00059652 | 0.0 | 0.11 Other | | 0.06468 | | | 12.17 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: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 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 : 214666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214666 -330.4398 -330.4398 162.71972 39.317874 5.887391 442.95389 -330.4398 0 214700 -330.44143 -330.44143 13.281523 -0.98102842 6.9334074 33.892189 -330.44143 0 214800 -330.4415 -330.4415 -0.79901337 -4.1638906 0.15727192 1.6095786 -330.4415 0 214900 -330.4415 -330.4415 0.1263513 -0.0038832 0.49561012 -0.11267302 -330.4415 0 215000 -330.4415 -330.4415 0.23476783 0.12398956 0.21917082 0.3611431 -330.4415 0 215100 -330.4415 -330.4415 0.022421611 0.090100737 -0.12569054 0.10285464 -330.4415 0 215200 -330.4415 -330.4415 0.0015734718 0.0016071945 0.001469048 0.0016441728 -330.4415 0 215300 -330.4415 -330.4415 -0.00025006564 0.00050525548 0.00045990766 -0.00171536 -330.4415 0 215400 -330.4415 -330.4415 -2.3725419e-05 -2.3904113e-05 -2.3114154e-05 -2.415799e-05 -330.4415 0 215482 -330.4415 -330.4415 1.6345438e-09 -6.1880627e-10 -1.2477416e-09 6.7701792e-09 -330.4415 0 Loop time of 0.856525 on 1 procs for 816 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 = -330.43980054 -330.441501982 -330.441501982 Force two-norm initial, final = 0.575814 1.58113e-11 Force max component initial, final = 0.54857 8.3833e-12 Final line search alpha, max atom move = 1 8.3833e-12 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70876 | 0.70876 | 0.70876 | 0.0 | 82.75 Neigh | 0.031584 | 0.031584 | 0.031584 | 0.0 | 3.69 Comm | 0.021329 | 0.021329 | 0.021329 | 0.0 | 2.49 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.00082612 | 0.00082612 | 0.00082612 | 0.0 | 0.10 Other | | 0.09385 | | | 10.96 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: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 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 : 215482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215482 -330.40316 -330.40316 210.8022 -163.65103 230.90269 565.15495 -330.40316 0 215500 -330.40555 -330.40555 -49.324157 -87.582599 -28.75593 -31.633943 -330.40555 0 215600 -330.40574 -330.40574 3.0509222 0.37755542 3.1833039 5.5919072 -330.40574 0 215700 -330.40575 -330.40575 -0.058338878 -0.11212416 -0.15632242 0.093429944 -330.40575 0 215800 -330.40575 -330.40575 0.26463551 0.34434949 0.25592474 0.19363229 -330.40575 0 215900 -330.40575 -330.40575 0.012890083 0.06878879 0.031509772 -0.061628312 -330.40575 0 216000 -330.40575 -330.40575 -0.00065319404 0.0012366596 -0.0031166586 -7.9583139e-05 -330.40575 0 216100 -330.40575 -330.40575 1.4444347e-06 2.2877344e-06 8.6295151e-07 1.1826181e-06 -330.40575 0 216200 -330.40575 -330.40575 -1.3298413e-06 -2.234957e-06 -4.9568435e-07 -1.2588827e-06 -330.40575 0 216299 -330.40575 -330.40575 2.1750413e-08 3.9864517e-08 1.2361764e-08 1.3024958e-08 -330.40575 0 Loop time of 0.799523 on 1 procs for 817 steps with 116 atoms 83.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.403159124 -330.405747739 -330.405747739 Force two-norm initial, final = 0.810383 5.65294e-11 Force max component initial, final = 0.699985 4.93978e-11 Final line search alpha, max atom move = 1 4.93978e-11 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60843 | 0.60843 | 0.60843 | 0.0 | 76.10 Neigh | 0.05623 | 0.05623 | 0.05623 | 0.0 | 7.03 Comm | 0.020816 | 0.020816 | 0.020816 | 0.0 | 2.60 Output | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.02 Modify | 0.00088382 | 0.00088382 | 0.00088382 | 0.0 | 0.11 Other | | 0.113 | | | 14.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 216299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216299 -330.35788 -330.35788 221.96909 -170.72793 219.99793 616.63726 -330.35788 0 216300 -330.35808 -330.35808 -252.66796 -418.53497 -222.79645 -116.67245 -330.35808 0 216400 -330.36083 -330.36083 -2.4885869 -0.63830427 -5.242249 -1.5852074 -330.36083 0 216500 -330.36083 -330.36083 0.024267027 -1.2120609 -1.4727161 2.7575781 -330.36083 0 216600 -330.36083 -330.36083 0.13334444 0.12146455 0.16679301 0.11177577 -330.36083 0 216631 -330.36083 -330.36083 -7.2488003e-07 0.00085920774 -0.00019017317 -0.00067120921 -330.36083 0 Loop time of 0.36868 on 1 procs for 332 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 = -330.357881188 -330.360832965 -330.360832965 Force two-norm initial, final = 0.868454 2.91365e-06 Force max component initial, final = 0.763855 1.06481e-06 Final line search alpha, max atom move = 1 1.06481e-06 Iterations, force evaluations = 332 664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27239 | 0.27239 | 0.27239 | 0.0 | 73.88 Neigh | 0.044887 | 0.044887 | 0.044887 | 0.0 | 12.18 Comm | 0.025671 | 0.025671 | 0.025671 | 0.0 | 6.96 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00032568 | 0.00032568 | 0.00032568 | 0.0 | 0.09 Other | | 0.02533 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 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 : 216631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216631 -330.31014 -330.31014 213.80494 -158.44955 196.86148 603.00287 -330.31014 0 216700 -330.31286 -330.31286 21.437199 11.191443 45.623272 7.496882 -330.31286 0 216800 -330.31288 -330.31288 -1.4877944 0.93568552 -1.5984874 -3.8005813 -330.31288 0 216900 -330.31288 -330.31288 -0.25924516 -0.34957296 -0.18305335 -0.24510916 -330.31288 0 217000 -330.31288 -330.31288 -0.50303151 -0.47195912 -0.71282903 -0.32430638 -330.31288 0 217100 -330.31288 -330.31288 -0.0021862214 -0.0020729848 -0.0020131028 -0.0024725766 -330.31288 0 217200 -330.31288 -330.31288 -1.2056113e-05 -1.2308632e-05 4.5954226e-06 -2.8455128e-05 -330.31288 0 217300 -330.31288 -330.31288 -1.7958177e-07 -1.3537398e-07 -1.4333881e-07 -2.6003253e-07 -330.31288 0 217385 -330.31288 -330.31288 3.1533901e-08 8.0004685e-09 5.9386877e-08 2.7214356e-08 -330.31288 0 Loop time of 0.726778 on 1 procs for 754 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 = -330.310141573 -330.312883097 -330.312883097 Force two-norm initial, final = 0.839636 8.17928e-11 Force max component initial, final = 0.747074 7.35783e-11 Final line search alpha, max atom move = 1 7.35783e-11 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61265 | 0.61265 | 0.61265 | 0.0 | 84.30 Neigh | 0.021752 | 0.021752 | 0.021752 | 0.0 | 2.99 Comm | 0.034488 | 0.034488 | 0.034488 | 0.0 | 4.75 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00072098 | 0.00072098 | 0.00072098 | 0.0 | 0.10 Other | | 0.05704 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 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 : 217385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217385 -330.26468 -330.26468 196.2002 -123.5131 167.62178 544.49191 -330.26468 0 217400 -330.26666 -330.26666 118.84482 150.81331 70.043806 135.67734 -330.26666 0 217500 -330.26688 -330.26688 -0.18086829 -0.39635327 -0.57480382 0.42855223 -330.26688 0 217600 -330.26688 -330.26688 -0.9112288 -0.94390399 -0.73669067 -1.0530917 -330.26688 0 217700 -330.26688 -330.26688 -0.047057962 -0.02597275 -0.093429019 -0.021772117 -330.26688 0 217800 -330.26688 -330.26688 -0.02732614 -0.024944026 -0.033439222 -0.023595171 -330.26688 0 217900 -330.26688 -330.26688 -0.00020256959 0.00070199405 -0.0011753398 -0.00013436296 -330.26688 0 218000 -330.26688 -330.26688 -4.9936488e-05 1.162272e-05 -1.0681524e-05 -0.00015075066 -330.26688 0 218100 -330.26688 -330.26688 -1.3285484e-06 -4.1171355e-06 5.9013875e-06 -5.7698971e-06 -330.26688 0 218200 -330.26688 -330.26688 -2.3357635e-07 -3.4097389e-07 -2.8382382e-07 -7.5931335e-08 -330.26688 0 218206 -330.26688 -330.26688 -2.1762993e-08 -2.9916128e-08 -1.6521774e-08 -1.8851076e-08 -330.26688 0 Loop time of 0.889839 on 1 procs for 821 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 = -330.2646821 -330.266878503 -330.266878503 Force two-norm initial, final = 0.749126 5.52727e-11 Force max component initial, final = 0.674679 3.70811e-11 Final line search alpha, max atom move = 1 3.70811e-11 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70937 | 0.70937 | 0.70937 | 0.0 | 79.72 Neigh | 0.018588 | 0.018588 | 0.018588 | 0.0 | 2.09 Comm | 0.020571 | 0.020571 | 0.020571 | 0.0 | 2.31 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.02 Modify | 0.00086451 | 0.00086451 | 0.00086451 | 0.0 | 0.10 Other | | 0.1403 | | | 15.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14783 ave 14783 max 14783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14783 Ave neighs/atom = 127.44 Neighbor list builds = 42 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 218206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218206 -330.22524 -330.22524 172.80571 -71.242187 134.8193 454.84003 -330.22524 0 218300 -330.22675 -330.22675 5.4402206 3.5466145 -2.9253325 15.69938 -330.22675 0 218400 -330.22676 -330.22676 0.1700617 0.3532969 -0.029937805 0.18682599 -330.22676 0 218500 -330.22676 -330.22676 0.03718689 0.037662034 -0.03124318 0.10514182 -330.22676 0 218600 -330.22676 -330.22676 0.0065832006 0.0085417991 0.12218855 -0.11098075 -330.22676 0 218700 -330.22676 -330.22676 -0.012134756 -0.028249908 -0.016020595 0.0078662348 -330.22676 0 218722 -330.22676 -330.22676 -0.0015447095 -0.0018506256 -0.0017198301 -0.0010636728 -330.22676 0 Loop time of 0.525262 on 1 procs for 516 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 = -330.225235709 -330.226760175 -330.226760175 Force two-norm initial, final = 0.617147 4.74536e-06 Force max component initial, final = 0.563668 2.29396e-06 Final line search alpha, max atom move = 1 2.29396e-06 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42207 | 0.42207 | 0.42207 | 0.0 | 80.35 Neigh | 0.024599 | 0.024599 | 0.024599 | 0.0 | 4.68 Comm | 0.040782 | 0.040782 | 0.040782 | 0.0 | 7.76 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.02 Modify | 0.00047636 | 0.00047636 | 0.00047636 | 0.0 | 0.09 Other | | 0.03724 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 Neighbor list builds = 65 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 218722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218722 -330.19453 -330.19453 139.87061 -20.571497 98.164701 342.01862 -330.19453 0 218800 -330.1954 -330.1954 2.8477654 19.803385 2.7366961 -13.996785 -330.1954 0 218900 -330.1954 -330.1954 -2.2891147 -0.58234179 -1.4518338 -4.8331684 -330.1954 0 219000 -330.1954 -330.1954 0.16511973 0.30932806 -0.15560353 0.34163466 -330.1954 0 219100 -330.1954 -330.1954 0.010371986 0.031284629 -0.011437811 0.01126914 -330.1954 0 219200 -330.1954 -330.1954 0.013965042 0.023332881 -0.0053090972 0.023871343 -330.1954 0 219300 -330.1954 -330.1954 -0.00012914049 -0.00012691159 -0.00010680615 -0.00015370375 -330.1954 0 219400 -330.1954 -330.1954 5.2479503e-07 4.7374067e-07 1.7772949e-07 9.2291492e-07 -330.1954 0 219500 -330.1954 -330.1954 5.0377638e-08 2.7321864e-08 7.2004494e-08 5.1806556e-08 -330.1954 0 219504 -330.1954 -330.1954 7.1294429e-09 -4.1223268e-09 -1.7483136e-09 2.7258969e-08 -330.1954 0 Loop time of 0.784388 on 1 procs for 782 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 = -330.194530944 -330.195401612 -330.195401612 Force two-norm initial, final = 0.459111 3.47207e-11 Force max component initial, final = 0.423905 3.37842e-11 Final line search alpha, max atom move = 1 3.37842e-11 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63271 | 0.63271 | 0.63271 | 0.0 | 80.66 Neigh | 0.061299 | 0.061299 | 0.061299 | 0.0 | 7.81 Comm | 0.017965 | 0.017965 | 0.017965 | 0.0 | 2.29 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.02 Modify | 0.00072694 | 0.00072694 | 0.00072694 | 0.0 | 0.09 Other | | 0.07154 | | | 9.12 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: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 Neighbor list builds = 46 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 219504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219504 -330.17425 -330.17425 92.749877 8.4836827 58.204091 211.56186 -330.17425 0 219600 -330.17459 -330.17459 3.7926124 6.2098849 -1.3266603 6.4946127 -330.17459 0 219700 -330.17459 -330.17459 -0.0018507331 1.0686626 -0.74211116 -0.33210363 -330.17459 0 219800 -330.17459 -330.17459 -0.077844023 0.097732929 -0.59156728 0.26030229 -330.17459 0 219900 -330.17459 -330.17459 -0.11722896 -0.260964 -0.19738614 0.10666324 -330.17459 0 220000 -330.17459 -330.17459 2.2830511e-06 -5.0958776e-05 -0.00013311882 0.00019092675 -330.17459 0 220100 -330.17459 -330.17459 4.4738453e-06 2.7629431e-06 3.1284706e-06 7.5301222e-06 -330.17459 0 220200 -330.17459 -330.17459 -7.7556492e-08 -1.7923079e-07 -2.3580007e-07 1.8236138e-07 -330.17459 0 220243 -330.17459 -330.17459 -2.3629661e-08 -2.1862817e-08 -1.5493782e-08 -3.3532384e-08 -330.17459 0 Loop time of 0.99877 on 1 procs for 739 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 = -330.174245394 -330.174592392 -330.174592392 Force two-norm initial, final = 0.283346 5.39087e-11 Force max component initial, final = 0.262242 4.15648e-11 Final line search alpha, max atom move = 1 4.15648e-11 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86431 | 0.86431 | 0.86431 | 0.0 | 86.54 Neigh | 0.016822 | 0.016822 | 0.016822 | 0.0 | 1.68 Comm | 0.01801 | 0.01801 | 0.01801 | 0.0 | 1.80 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.01 Modify | 0.00077558 | 0.00077558 | 0.00077558 | 0.0 | 0.08 Other | | 0.09873 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 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 : 220243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220243 -330.16518 -330.16518 30.609774 5.7471632 16.860138 69.222021 -330.16518 0 220300 -330.16523 -330.16523 5.7180925 -2.3182394 8.9563968 10.51612 -330.16523 0 220400 -330.16523 -330.16523 0.29324589 -0.21524234 0.11143939 0.98354063 -330.16523 0 220500 -330.16523 -330.16523 0.06967341 0.061855961 0.036329897 0.11083437 -330.16523 0 220600 -330.16523 -330.16523 0.033940852 0.075442226 0.025022694 0.0013576375 -330.16523 0 220627 -330.16523 -330.16523 0.00057427496 0.0031739087 0.017786006 -0.01923709 -330.16523 0 Loop time of 0.325387 on 1 procs for 384 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 = -330.165176072 -330.165226633 -330.165226633 Force two-norm initial, final = 0.0935986 3.29176e-05 Force max component initial, final = 0.0858107 2.38471e-05 Final line search alpha, max atom move = 1 2.38471e-05 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27781 | 0.27781 | 0.27781 | 0.0 | 85.38 Neigh | 0.006366 | 0.006366 | 0.006366 | 0.0 | 1.96 Comm | 0.012753 | 0.012753 | 0.012753 | 0.0 | 3.92 Output | 6.938e-05 | 6.938e-05 | 6.938e-05 | 0.0 | 0.02 Modify | 0.00035095 | 0.00035095 | 0.00035095 | 0.0 | 0.11 Other | | 0.02804 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 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 : 220627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220627 -330.16753 -330.16753 -38.67446 -15.596541 -24.267916 -76.158922 -330.16753 0 220700 -330.16758 -330.16758 -0.79092723 -1.8986895 -1.4175875 0.94349531 -330.16758 0 220800 -330.16758 -330.16758 -0.18064132 -0.8473727 0.37498261 -0.06953387 -330.16758 0 220900 -330.16758 -330.16758 -0.56251693 -0.83311003 -0.061220981 -0.79321977 -330.16758 0 221000 -330.16759 -330.16759 -0.023607195 -0.5320786 0.19330681 0.26795021 -330.16759 0 221100 -330.16759 -330.16759 0.0063524192 -0.0030045893 0.015864271 0.0061975755 -330.16759 0 221138 -330.16759 -330.16759 0.00013709634 -0.00010684147 -3.0188607e-05 0.0005483191 -330.16759 0 Loop time of 0.363867 on 1 procs for 511 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.167533083 -330.167585023 -330.167585023 Force two-norm initial, final = 0.105174 8.4319e-07 Force max component initial, final = 0.0944123 6.79734e-07 Final line search alpha, max atom move = 1 6.79734e-07 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.311 | 0.311 | 0.311 | 0.0 | 85.47 Neigh | 0.0079708 | 0.0079708 | 0.0079708 | 0.0 | 2.19 Comm | 0.010777 | 0.010777 | 0.010777 | 0.0 | 2.96 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.03 Modify | 0.0004344 | 0.0004344 | 0.0004344 | 0.0 | 0.12 Other | | 0.03359 | | | 9.23 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: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 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 : 221138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221138 -330.18117 -330.18117 -99.176314 -20.935837 -63.768563 -212.82454 -330.18117 0 221200 -330.18152 -330.18152 -3.0503284 -4.4635337 -1.4265118 -3.2609395 -330.18152 0 221300 -330.18152 -330.18152 -0.049798914 -0.10644154 -0.050103718 0.0071485182 -330.18152 0 221400 -330.18152 -330.18152 -0.032780355 -0.050398305 0.019484019 -0.067426778 -330.18152 0 221500 -330.18152 -330.18152 -0.023405932 -0.45511203 0.38487612 1.8116527e-05 -330.18152 0 221593 -330.18152 -330.18152 0.011004579 0.013196544 0.018856621 0.00096057222 -330.18152 0 Loop time of 0.49169 on 1 procs for 455 steps with 116 atoms 69.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.181174125 -330.181521581 -330.181521581 Force two-norm initial, final = 0.28688 3.79233e-05 Force max component initial, final = 0.263825 2.33732e-05 Final line search alpha, max atom move = 1 2.33732e-05 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4246 | 0.4246 | 0.4246 | 0.0 | 86.36 Neigh | 0.012544 | 0.012544 | 0.012544 | 0.0 | 2.55 Comm | 0.010285 | 0.010285 | 0.010285 | 0.0 | 2.09 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00044966 | 0.00044966 | 0.00044966 | 0.0 | 0.09 Other | | 0.0437 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 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 : 221593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221593 -330.20548 -330.20548 -144.00287 3.4166096 -100.45597 -334.96926 -330.20548 0 221600 -330.20617 -330.20617 18.163842 43.137726 11.285479 0.068320419 -330.20617 0 221700 -330.20635 -330.20635 0.28997666 0.98121192 0.84734224 -0.95862418 -330.20635 0 221800 -330.20635 -330.20635 -2.3642421 -3.181544 -3.2068985 -0.70428387 -330.20635 0 221900 -330.20635 -330.20635 0.40220592 -0.0097947777 1.1904126 0.025999935 -330.20635 0 222000 -330.20635 -330.20635 0.0053056075 0.0020768144 0.25930306 -0.24546305 -330.20635 0 222100 -330.20635 -330.20635 -0.00075821978 -0.00075618573 -0.00079649779 -0.00072197581 -330.20635 0 222200 -330.20635 -330.20635 3.6894986e-06 -1.4180957e-05 -3.9262979e-05 6.4512432e-05 -330.20635 0 222300 -330.20635 -330.20635 1.2541093e-08 -9.7495001e-07 9.5350155e-07 5.9071736e-08 -330.20635 0 222396 -330.20635 -330.20635 1.0736014e-08 2.7658099e-08 1.7136831e-09 2.8362596e-09 -330.20635 0 Loop time of 0.600004 on 1 procs for 803 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.205484238 -330.206350119 -330.206350119 Force two-norm initial, final = 0.449481 3.51634e-11 Force max component initial, final = 0.415205 3.42777e-11 Final line search alpha, max atom move = 1 3.42777e-11 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50319 | 0.50319 | 0.50319 | 0.0 | 83.86 Neigh | 0.022927 | 0.022927 | 0.022927 | 0.0 | 3.82 Comm | 0.018242 | 0.018242 | 0.018242 | 0.0 | 3.04 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00068927 | 0.00068927 | 0.00068927 | 0.0 | 0.11 Other | | 0.05482 | | | 9.14 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: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 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 : 222396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222396 -330.2391 -330.2391 -175.38823 47.983324 -133.12399 -441.02401 -330.2391 0 222400 -330.23951 -330.23951 -313.43691 -650.4398 -139.74357 -150.12737 -330.23951 0 222500 -330.24061 -330.24061 -1.7892376 -1.6039547 -3.0980794 -0.66567861 -330.24061 0 222600 -330.24062 -330.24062 -0.33038687 -0.31570582 0.92024969 -1.5957045 -330.24062 0 222700 -330.24062 -330.24062 -0.31455483 -0.53940277 -0.24375824 -0.16050348 -330.24062 0 222800 -330.24062 -330.24062 -0.0057703686 0.0061562885 -0.0073519083 -0.016115486 -330.24062 0 222900 -330.24062 -330.24062 0.010007943 0.011727103 0.0077472239 0.010549503 -330.24062 0 223000 -330.24062 -330.24062 -4.6395549e-06 -2.8834594e-05 9.9232402e-07 1.3923606e-05 -330.24062 0 223100 -330.24062 -330.24062 1.272551e-06 -2.6269591e-06 9.7975124e-06 -3.3529004e-06 -330.24062 0 223200 -330.24062 -330.24062 -5.6147152e-08 -2.8698279e-08 -8.3451644e-08 -5.6291535e-08 -330.24062 0 223219 -330.24062 -330.24062 -1.6026055e-08 -1.4473442e-08 -1.5682932e-08 -1.792179e-08 -330.24062 0 Loop time of 0.746537 on 1 procs for 823 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 = -330.239097848 -330.240620515 -330.240620515 Force two-norm initial, final = 0.594677 3.76942e-11 Force max component initial, final = 0.546598 2.22136e-11 Final line search alpha, max atom move = 1 2.22136e-11 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61296 | 0.61296 | 0.61296 | 0.0 | 82.11 Neigh | 0.033172 | 0.033172 | 0.033172 | 0.0 | 4.44 Comm | 0.019908 | 0.019908 | 0.019908 | 0.0 | 2.67 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00076795 | 0.00076795 | 0.00076795 | 0.0 | 0.10 Other | | 0.07958 | | | 10.66 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: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 Neighbor list builds = 88 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 223219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223219 -330.27974 -330.27974 -198.46539 94.766002 -161.77057 -528.39161 -330.27974 0 223300 -330.28194 -330.28194 -9.4203553 -15.74246 -17.685288 5.1666826 -330.28194 0 223400 -330.28196 -330.28196 1.75576 1.7896273 1.1461185 2.3315342 -330.28196 0 223500 -330.28196 -330.28196 -0.40003676 -1.6788914 0.03895102 0.43983013 -330.28196 0 223600 -330.28196 -330.28196 0.04981841 0.06765844 0.041535174 0.040261615 -330.28196 0 223700 -330.28196 -330.28196 0.049320284 0.024636656 0.069304932 0.054019264 -330.28196 0 223800 -330.28196 -330.28196 0.0014314823 0.0010841471 0.001786438 0.0014238619 -330.28196 0 223900 -330.28196 -330.28196 9.372063e-06 9.7601284e-06 4.0251917e-06 1.4330869e-05 -330.28196 0 223937 -330.28196 -330.28196 -5.0955639e-05 -3.5259845e-05 -5.6276418e-05 -6.1330655e-05 -330.28196 0 Loop time of 0.655382 on 1 procs for 718 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 = -330.279739557 -330.281964757 -330.281964757 Force two-norm initial, final = 0.718798 1.12109e-07 Force max component initial, final = 0.654787 7.60106e-08 Final line search alpha, max atom move = 1 7.60106e-08 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53457 | 0.53457 | 0.53457 | 0.0 | 81.57 Neigh | 0.031091 | 0.031091 | 0.031091 | 0.0 | 4.74 Comm | 0.016749 | 0.016749 | 0.016749 | 0.0 | 2.56 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.02 Modify | 0.00065136 | 0.00065136 | 0.00065136 | 0.0 | 0.10 Other | | 0.0722 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 223937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223937 -330.32422 -330.32422 -215.89697 127.72171 -187.44324 -587.96939 -330.32422 0 224000 -330.32698 -330.32698 3.2164236 54.139963 -44.293186 -0.19750598 -330.32698 0 224100 -330.32704 -330.32704 -0.23149079 -0.23354305 -0.29619389 -0.16473544 -330.32704 0 224200 -330.32704 -330.32704 0.27752869 0.35940917 0.19916434 0.27401256 -330.32704 0 224300 -330.32704 -330.32704 -0.003392064 -0.0094359916 0.0052541845 -0.0059943849 -330.32704 0 224400 -330.32704 -330.32704 0.0060160564 0.0049227904 0.0050296404 0.0080957386 -330.32704 0 224500 -330.32704 -330.32704 -0.0021271751 -0.0035958708 -0.0018658594 -0.00091979503 -330.32704 0 224600 -330.32704 -330.32704 -4.9348413e-06 -0.00011777437 0.00019472609 -9.1756249e-05 -330.32704 0 224700 -330.32704 -330.32704 -2.8240492e-08 -6.5458004e-06 7.7872979e-06 -1.326219e-06 -330.32704 0 224783 -330.32704 -330.32704 -1.2608869e-08 -1.2965353e-08 -1.2170128e-08 -1.2691127e-08 -330.32704 0 Loop time of 0.655881 on 1 procs for 846 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.324218297 -330.327044737 -330.327044737 Force two-norm initial, final = 0.806921 3.00775e-11 Force max component initial, final = 0.728498 1.60574e-11 Final line search alpha, max atom move = 1 1.60574e-11 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54501 | 0.54501 | 0.54501 | 0.0 | 83.10 Neigh | 0.029568 | 0.029568 | 0.029568 | 0.0 | 4.51 Comm | 0.019979 | 0.019979 | 0.019979 | 0.0 | 3.05 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.00074172 | 0.00074172 | 0.00074172 | 0.0 | 0.11 Other | | 0.06043 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14781 ave 14781 max 14781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14781 Ave neighs/atom = 127.422 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 : 224783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224783 -330.36826 -330.36826 -221.49111 144.66156 -208.62012 -600.51478 -330.36826 0 224800 -330.37091 -330.37091 5.0966252 -0.30734159 -7.2547837 22.852001 -330.37091 0 224900 -330.37132 -330.37132 -8.0641172 -15.370062 -4.3122947 -4.5099948 -330.37132 0 225000 -330.37133 -330.37133 0.30477668 -0.43058763 0.013835292 1.3310824 -330.37133 0 225100 -330.37133 -330.37133 -0.27291877 0.0029029668 -0.77862726 -0.043032018 -330.37133 0 225200 -330.37133 -330.37133 -0.27668688 -0.018531748 -0.097810405 -0.7137185 -330.37133 0 225300 -330.37133 -330.37133 -0.066912552 -0.039373915 -0.046188867 -0.11517487 -330.37133 0 225400 -330.37133 -330.37133 -0.13550132 -0.051965177 -0.17956261 -0.17497618 -330.37133 0 225500 -330.37133 -330.37133 0.0097801913 -0.14846921 0.11660732 0.06120247 -330.37133 0 225600 -330.37133 -330.37133 -0.0039734962 -0.0054617036 -0.002547042 -0.0039117431 -330.37133 0 225700 -330.37133 -330.37133 -1.1990634e-05 -2.5666371e-05 -2.0496557e-05 1.0191025e-05 -330.37133 0 225800 -330.37133 -330.37133 -3.6133681e-06 -3.6066664e-06 -4.3076694e-06 -2.9257685e-06 -330.37133 0 225821 -330.37133 -330.37133 1.1350299e-08 -1.3402389e-08 -4.8339714e-08 9.5793001e-08 -330.37133 0 Loop time of 0.875613 on 1 procs for 1038 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 = -330.368255915 -330.371332307 -330.371332307 Force two-norm initial, final = 0.834087 8.19365e-10 Force max component initial, final = 0.743911 1.94185e-10 Final line search alpha, max atom move = 1 1.94185e-10 Iterations, force evaluations = 1038 2076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72729 | 0.72729 | 0.72729 | 0.0 | 83.06 Neigh | 0.033867 | 0.033867 | 0.033867 | 0.0 | 3.87 Comm | 0.02421 | 0.02421 | 0.02421 | 0.0 | 2.76 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.02 Modify | 0.00092936 | 0.00092936 | 0.00092936 | 0.0 | 0.11 Other | | 0.08912 | | | 10.18 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: 14791 ave 14791 max 14791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14791 Ave neighs/atom = 127.509 Neighbor list builds = 98 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 225821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225821 -330.40596 -330.40596 -203.59388 151.24421 -220.40046 -541.62539 -330.40596 0 225900 -330.4086 -330.4086 -17.942298 -45.789383 -4.4784707 -3.5590417 -330.4086 0 226000 -330.40865 -330.40865 -0.11457025 0.98467757 -0.29939854 -1.0289898 -330.40865 0 226100 -330.40865 -330.40865 -0.14122978 -1.0107943 0.98016695 -0.39306196 -330.40865 0 226200 -330.40865 -330.40865 -0.14201813 -0.15799348 -0.046920353 -0.22114056 -330.40865 0 226300 -330.40865 -330.40865 -0.12793996 -0.099869795 -0.087620342 -0.19632975 -330.40865 0 226400 -330.40865 -330.40865 -0.10365858 0.0028999405 -0.097264375 -0.2166113 -330.40865 0 226500 -330.40865 -330.40865 -0.067862502 -0.015172471 -0.040617924 -0.14779711 -330.40865 0 226600 -330.40865 -330.40865 0.029269637 0.023895429 0.024771249 0.039142234 -330.40865 0 226700 -330.40865 -330.40865 -0.00023699014 0.00023920983 -0.00066692916 -0.00028325109 -330.40865 0 226800 -330.40865 -330.40865 -1.7997622e-09 -4.2995437e-07 -2.2964025e-07 6.5419534e-07 -330.40865 0 226810 -330.40865 -330.40865 -5.6254333e-07 -4.1943557e-08 -2.1090011e-07 -1.4347863e-06 -330.40865 0 Loop time of 0.817705 on 1 procs for 989 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 = -330.405960025 -330.408654184 -330.408654184 Force two-norm initial, final = 0.772054 2.01646e-09 Force max component initial, final = 0.670837 1.77738e-09 Final line search alpha, max atom move = 1 1.77738e-09 Iterations, force evaluations = 989 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68665 | 0.68665 | 0.68665 | 0.0 | 83.97 Neigh | 0.037593 | 0.037593 | 0.037593 | 0.0 | 4.60 Comm | 0.023298 | 0.023298 | 0.023298 | 0.0 | 2.85 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.03 Modify | 0.00090289 | 0.00090289 | 0.00090289 | 0.0 | 0.11 Other | | 0.06905 | | | 8.44 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: 14791 ave 14791 max 14791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14791 Ave neighs/atom = 127.509 Neighbor list builds = 103 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 226810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226810 -330.42971 -330.42971 -149.24377 152.45366 -215.10455 -385.08044 -330.42971 0 226900 -330.43126 -330.43126 -2.8409167 3.1213062 -3.5000679 -8.1439883 -330.43126 0 227000 -330.43129 -330.43129 -0.51795919 -1.9909625 2.7456808 -2.3085959 -330.43129 0 227100 -330.43129 -330.43129 0.12473593 0.10272584 0.12232589 0.14915605 -330.43129 0 227200 -330.43129 -330.43129 -0.0017641564 0.017029734 0.066596402 -0.088918605 -330.43129 0 227300 -330.43129 -330.43129 8.9542043e-05 -0.0027982205 -0.0014446502 0.0045114968 -330.43129 0 227400 -330.43129 -330.43129 0.0001136599 1.3061698e-05 0.00025634629 7.1571703e-05 -330.43129 0 227500 -330.43129 -330.43129 1.4081487e-07 1.305637e-06 1.8377181e-06 -2.7209105e-06 -330.43129 0 227595 -330.43129 -330.43129 -5.2016225e-08 -2.6710479e-08 -2.5573267e-08 -1.0376493e-07 -330.43129 0 Loop time of 0.712063 on 1 procs for 785 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 = -330.429705764 -330.431288993 -330.431288993 Force two-norm initial, final = 0.595023 1.39356e-10 Force max component initial, final = 0.476865 1.28514e-10 Final line search alpha, max atom move = 1 1.28514e-10 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56692 | 0.56692 | 0.56692 | 0.0 | 79.62 Neigh | 0.052385 | 0.052385 | 0.052385 | 0.0 | 7.36 Comm | 0.019612 | 0.019612 | 0.019612 | 0.0 | 2.75 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.02 Modify | 0.00080371 | 0.00080371 | 0.00080371 | 0.0 | 0.11 Other | | 0.07219 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14789 ave 14789 max 14789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14789 Ave neighs/atom = 127.491 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 : 227595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227595 -330.43153 -330.43153 -43.146588 156.15426 -183.51046 -102.08356 -330.43153 0 227600 -330.43174 -330.43174 -108.89943 -73.523461 -65.451713 -187.72313 -330.43174 0 227700 -330.43183 -330.43183 0.54507502 -0.011077836 0.58633049 1.0599724 -330.43183 0 227800 -330.43184 -330.43184 0.89424349 0.92538026 1.7249378 0.032412432 -330.43184 0 227900 -330.43184 -330.43184 -0.17840924 0.26132189 -0.048623298 -0.7479263 -330.43184 0 228000 -330.43184 -330.43184 -0.066743299 -0.052743396 -0.059410927 -0.088075575 -330.43184 0 228100 -330.43184 -330.43184 -0.00059078642 -0.0032266942 -2.1323622e-05 0.0014756586 -330.43184 0 228200 -330.43184 -330.43184 -6.0406947e-05 0.00049381929 -0.00027431551 -0.00040072462 -330.43184 0 228300 -330.43184 -330.43184 -1.3138147e-07 2.1503646e-07 -3.5679453e-07 -2.5238634e-07 -330.43184 0 228400 -330.43184 -330.43184 9.5577637e-08 -5.8799705e-08 1.9952615e-07 1.4600647e-07 -330.43184 0 228430 -330.43184 -330.43184 1.0824275e-08 1.1240022e-08 1.0815053e-08 1.041775e-08 -330.43184 0 Loop time of 0.740102 on 1 procs for 835 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 = -330.431528571 -330.431835711 -330.431835711 Force two-norm initial, final = 0.328907 2.76378e-11 Force max component initial, final = 0.22722 1.39131e-11 Final line search alpha, max atom move = 1 1.39131e-11 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61025 | 0.61025 | 0.61025 | 0.0 | 82.46 Neigh | 0.028712 | 0.028712 | 0.028712 | 0.0 | 3.88 Comm | 0.023406 | 0.023406 | 0.023406 | 0.0 | 3.16 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.00075388 | 0.00075388 | 0.00075388 | 0.0 | 0.10 Other | | 0.0768 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 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 : 228430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228430 -330.40489 -330.40489 165.42343 213.49949 -129.70724 412.47803 -330.40489 0 228500 -330.40646 -330.40646 -1.9185272 -1.970688 -3.1005979 -0.6842956 -330.40646 0 228600 -330.40649 -330.40649 -2.1352822 -2.7528915 -0.52058589 -3.1323693 -330.40649 0 228700 -330.40649 -330.40649 1.1390077 0.78336621 1.2916011 1.3420557 -330.40649 0 228800 -330.40649 -330.40649 -0.064015176 -0.14068524 -0.19602302 0.14466273 -330.40649 0 228900 -330.40649 -330.40649 0.0014341061 0.0030639777 0.0017917467 -0.00055340619 -330.40649 0 228982 -330.40649 -330.40649 0.001938562 0.0024317568 0.0015313279 0.0018526013 -330.40649 0 Loop time of 0.44861 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 = -330.404894957 -330.406494923 -330.406494923 Force two-norm initial, final = 0.616291 4.24837e-06 Force max component initial, final = 0.510704 3.01086e-06 Final line search alpha, max atom move = 1 3.01086e-06 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35993 | 0.35993 | 0.35993 | 0.0 | 80.23 Neigh | 0.033166 | 0.033166 | 0.033166 | 0.0 | 7.39 Comm | 0.014429 | 0.014429 | 0.014429 | 0.0 | 3.22 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.02 Modify | 0.00050831 | 0.00050831 | 0.00050831 | 0.0 | 0.11 Other | | 0.04049 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 228982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228982 -330.34894 -330.34894 364.93887 249.6531 -78.450635 923.61415 -330.34894 0 229000 -330.35473 -330.35473 -10.977884 -20.628786 -19.026636 6.7217695 -330.35473 0 229100 -330.35517 -330.35517 -5.4474201 -1.8024727 -1.9357442 -12.604043 -330.35517 0 229200 -330.35519 -330.35519 0.86168822 0.80488793 0.92888671 0.85129003 -330.35519 0 229300 -330.35519 -330.35519 -0.050179171 -0.1917171 -0.023500202 0.064679794 -330.35519 0 229400 -330.35519 -330.35519 -0.014229249 -0.012459466 -0.0097420839 -0.020486197 -330.35519 0 229500 -330.35519 -330.35519 -1.2565471e-05 -1.0620674e-05 -8.1723069e-06 -1.8903432e-05 -330.35519 0 229600 -330.35519 -330.35519 -6.3727884e-08 4.1764678e-07 2.936725e-07 -9.0250293e-07 -330.35519 0 229700 -330.35519 -330.35519 -1.5889336e-09 -5.4721529e-11 5.3444245e-09 -1.0056504e-08 -330.35519 0 229767 -330.35519 -330.35519 1.2613673e-09 1.3766375e-09 -1.1999634e-09 3.6074277e-09 -330.35519 0 Loop time of 0.932944 on 1 procs for 785 steps with 116 atoms 65.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.348939011 -330.355186872 -330.355186872 Force two-norm initial, final = 1.23221 5.14663e-12 Force max component initial, final = 1.14371 4.46608e-12 Final line search alpha, max atom move = 1 4.46608e-12 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79768 | 0.79768 | 0.79768 | 0.0 | 85.50 Neigh | 0.030957 | 0.030957 | 0.030957 | 0.0 | 3.32 Comm | 0.02307 | 0.02307 | 0.02307 | 0.0 | 2.47 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.02 Modify | 0.00076771 | 0.00076771 | 0.00076771 | 0.0 | 0.08 Other | | 0.08031 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 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 : 229767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229767 -330.27363 -330.27363 457.06308 204.54259 -30.799536 1197.4462 -330.27363 0 229800 -330.28303 -330.28303 24.740729 121.51014 -75.518472 28.230519 -330.28303 0 229900 -330.28342 -330.28342 0.95697773 2.2656663 1.9748331 -1.3695661 -330.28342 0 230000 -330.28344 -330.28344 0.30297456 0.32063672 0.5098382 0.078448756 -330.28344 0 230100 -330.28345 -330.28345 0.5148029 0.69812369 -0.14419542 0.99048044 -330.28345 0 230200 -330.28345 -330.28345 -0.9125735 0.076558033 -1.6086887 -1.2055898 -330.28345 0 230290 -330.28345 -330.28345 -0.00048427632 -0.0023778202 -0.01012308 0.011048072 -330.28345 0 Loop time of 0.956165 on 1 procs for 523 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 = -330.273625121 -330.283446613 -330.283446613 Force two-norm initial, final = 1.56278 2.53063e-05 Force max component initial, final = 1.48318 1.36808e-05 Final line search alpha, max atom move = 1 1.36808e-05 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80216 | 0.80216 | 0.80216 | 0.0 | 83.89 Neigh | 0.032749 | 0.032749 | 0.032749 | 0.0 | 3.43 Comm | 0.015199 | 0.015199 | 0.015199 | 0.0 | 1.59 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.00060296 | 0.00060296 | 0.00060296 | 0.0 | 0.06 Other | | 0.1053 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 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 : 230290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230290 -330.18782 -330.18782 488.24957 134.06146 6.305748 1324.3815 -330.18782 0 230300 -330.19789 -330.19789 -14.629103 291.4823 -177.24466 -158.12495 -330.19789 0 230400 -330.19934 -330.19934 -5.2462056 1.3306687 1.5890824 -18.658368 -330.19934 0 230500 -330.19937 -330.19937 0.6663733 0.93739001 0.42066569 0.64106421 -330.19937 0 230600 -330.19937 -330.19937 0.048545563 -0.035104607 -0.095373994 0.27611529 -330.19937 0 230700 -330.19937 -330.19937 0.0044749481 0.026799645 -0.006323635 -0.0070511659 -330.19937 0 230800 -330.19937 -330.19937 3.5462034e-07 1.5218508e-05 1.2944801e-05 -2.7099448e-05 -330.19937 0 230900 -330.19937 -330.19937 1.9014597e-08 2.8813181e-08 1.8647266e-08 9.5833435e-09 -330.19937 0 230906 -330.19937 -330.19937 1.9611561e-08 -1.982917e-08 8.8064342e-09 6.9857417e-08 -330.19937 0 Loop time of 0.845202 on 1 procs for 616 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 = -330.187821907 -330.199370485 -330.199370485 Force two-norm initial, final = 1.71316 9.12783e-11 Force max component initial, final = 1.64093 8.65321e-11 Final line search alpha, max atom move = 1 8.65321e-11 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68337 | 0.68337 | 0.68337 | 0.0 | 80.85 Neigh | 0.036675 | 0.036675 | 0.036675 | 0.0 | 4.34 Comm | 0.070238 | 0.070238 | 0.070238 | 0.0 | 8.31 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00059557 | 0.00059557 | 0.00059557 | 0.0 | 0.07 Other | | 0.05419 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 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 : 230906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230906 -330.09854 -330.09854 484.2944 63.968872 29.089884 1359.8245 -330.09854 0 231000 -330.11025 -330.11025 11.676338 2.9390251 16.836395 15.253594 -330.11025 0 231100 -330.11032 -330.11032 -0.45753847 1.1518509 -4.6223498 2.0978835 -330.11032 0 231200 -330.11032 -330.11032 1.7442224 2.4343904 0.4669596 2.3313171 -330.11032 0 231300 -330.11032 -330.11032 -0.021865197 -0.14543538 0.074639819 0.0051999715 -330.11032 0 231400 -330.11032 -330.11032 2.9732762e-05 0.0003759619 0.00033258172 -0.00061934533 -330.11032 0 231455 -330.11032 -330.11032 -9.1579253e-07 -1.4489239e-05 1.4210332e-05 -2.468471e-06 -330.11032 0 Loop time of 0.458999 on 1 procs for 549 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 = -330.098542902 -330.110319337 -330.110319337 Force two-norm initial, final = 1.7521 4.8909e-08 Force max component initial, final = 1.68542 1.79692e-08 Final line search alpha, max atom move = 1 1.79692e-08 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36309 | 0.36309 | 0.36309 | 0.0 | 79.10 Neigh | 0.042215 | 0.042215 | 0.042215 | 0.0 | 9.20 Comm | 0.01447 | 0.01447 | 0.01447 | 0.0 | 3.15 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.03 Modify | 0.00051117 | 0.00051117 | 0.00051117 | 0.0 | 0.11 Other | | 0.0386 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14721 ave 14721 max 14721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14721 Ave neighs/atom = 126.905 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 : 231455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231455 -330.01117 -330.01117 463.17504 12.450227 42.863831 1334.211 -330.01117 0 231500 -330.02184 -330.02184 -16.106955 -17.018121 -42.373007 11.070263 -330.02184 0 231600 -330.02215 -330.02215 13.288359 6.6942562 13.806407 19.364415 -330.02215 0 231700 -330.02216 -330.02216 -5.1373739 -5.895887 -4.2906057 -5.2256289 -330.02216 0 231800 -330.02216 -330.02216 -0.073906683 -0.011189557 -0.017925316 -0.19260518 -330.02216 0 231900 -330.02216 -330.02216 -0.022839185 -0.022981648 -0.019577501 -0.025958407 -330.02216 0 231937 -330.02216 -330.02216 7.0355092e-08 -1.9956813e-05 0.00080863294 -0.00078846506 -330.02216 0 Loop time of 0.574381 on 1 procs for 482 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 = -330.011174516 -330.022163635 -330.022163635 Force two-norm initial, final = 1.71658 1.70968e-06 Force max component initial, final = 1.65426 1.00293e-06 Final line search alpha, max atom move = 1 1.00293e-06 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4753 | 0.4753 | 0.4753 | 0.0 | 82.75 Neigh | 0.03991 | 0.03991 | 0.03991 | 0.0 | 6.95 Comm | 0.012869 | 0.012869 | 0.012869 | 0.0 | 2.24 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00041628 | 0.00041628 | 0.00041628 | 0.0 | 0.07 Other | | 0.0458 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 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 : 231937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231937 -329.92987 -329.92987 433.69357 -13.503571 51.97504 1262.6092 -329.92987 0 232000 -329.93925 -329.93925 36.013481 60.626372 43.305289 4.1087815 -329.93925 0 232100 -329.93944 -329.93944 4.3033967 1.986474 9.4443314 1.4793846 -329.93944 0 232200 -329.93944 -329.93944 -0.86982178 -0.64294501 -2.1428711 0.1763508 -329.93944 0 232300 -329.93944 -329.93944 -0.18417717 -0.24047969 -0.9798218 0.66776998 -329.93944 0 232400 -329.93944 -329.93944 0.0021362314 -0.030506558 -0.010125267 0.047040519 -329.93944 0 232500 -329.93944 -329.93944 2.6193558e-05 1.0844898e-05 -8.5934224e-06 7.6329198e-05 -329.93944 0 232600 -329.93944 -329.93944 3.1259224e-07 2.4876891e-07 2.7850708e-07 4.1050074e-07 -329.93944 0 232700 -329.93944 -329.93944 1.3148214e-08 6.3360693e-08 -1.7180286e-07 1.4788681e-07 -329.93944 0 232718 -329.93944 -329.93944 -1.6317303e-08 -2.1452823e-08 -1.5945978e-08 -1.1553108e-08 -329.93944 0 Loop time of 0.749543 on 1 procs for 781 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 = -329.92987134 -329.939441909 -329.939441909 Force two-norm initial, final = 1.62366 4.25141e-11 Force max component initial, final = 1.56603 2.66231e-11 Final line search alpha, max atom move = 1 2.66231e-11 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6323 | 0.6323 | 0.6323 | 0.0 | 84.36 Neigh | 0.035598 | 0.035598 | 0.035598 | 0.0 | 4.75 Comm | 0.020092 | 0.020092 | 0.020092 | 0.0 | 2.68 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00076413 | 0.00076413 | 0.00076413 | 0.0 | 0.10 Other | | 0.06064 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 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 : 232718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232718 -329.85749 -329.85749 391.66741 -27.871011 52.947525 1149.9257 -329.85749 0 232800 -329.8652 -329.8652 56.407693 3.6516165 95.436696 70.134767 -329.8652 0 232900 -329.86525 -329.86525 0.72550769 4.0667759 1.7415205 -3.6317733 -329.86525 0 233000 -329.86525 -329.86525 -0.0079341876 -0.0070832455 -0.0058303106 -0.010889007 -329.86525 0 233069 -329.86525 -329.86525 -0.0041887495 -0.0044173418 -0.008819201 0.00067029443 -329.86525 0 Loop time of 0.358294 on 1 procs for 351 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 = -329.85749413 -329.865254133 -329.865254133 Force two-norm initial, final = 1.47837 1.28057e-05 Force max component initial, final = 1.42676 1.09455e-05 Final line search alpha, max atom move = 1 1.09455e-05 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29547 | 0.29547 | 0.29547 | 0.0 | 82.47 Neigh | 0.029444 | 0.029444 | 0.029444 | 0.0 | 8.22 Comm | 0.0093436 | 0.0093436 | 0.0093436 | 0.0 | 2.61 Output | 7.6294e-05 | 7.6294e-05 | 7.6294e-05 | 0.0 | 0.02 Modify | 0.00030541 | 0.00030541 | 0.00030541 | 0.0 | 0.09 Other | | 0.02365 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 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 : 233069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233069 -329.79522 -329.79522 333.42281 -45.927998 42.940978 1003.2554 -329.79522 0 233100 -329.8008 -329.8008 81.067504 47.532627 75.801179 119.86871 -329.8008 0 233200 -329.80102 -329.80102 0.099416676 9.9331345 -1.2433876 -8.3914969 -329.80102 0 233300 -329.80103 -329.80103 -1.6095411 1.0805433 -2.3030924 -3.606074 -329.80103 0 233400 -329.80103 -329.80103 -0.99449778 -1.9415765 1.7163818 -2.7582987 -329.80103 0 233500 -329.80103 -329.80103 0.23660499 0.33008778 0.10751447 0.27221272 -329.80103 0 233600 -329.80103 -329.80103 0.2366902 0.41726866 0.015408192 0.27739376 -329.80103 0 233700 -329.80103 -329.80103 0.03294059 0.091185127 -0.048197283 0.055833925 -329.80103 0 233800 -329.80103 -329.80103 -0.031085547 -0.032483792 -0.030804894 -0.029967954 -329.80103 0 233900 -329.80103 -329.80103 -3.5259731e-05 -3.6072527e-05 -3.5395646e-05 -3.431102e-05 -329.80103 0 233951 -329.80103 -329.80103 1.9614528e-07 1.1736978e-06 -1.1224374e-06 5.3717546e-07 -329.80103 0 Loop time of 0.714797 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 = -329.795223906 -329.801033005 -329.801033005 Force two-norm initial, final = 1.28992 2.14748e-09 Force max component initial, final = 1.24518 1.45736e-09 Final line search alpha, max atom move = 1 1.45736e-09 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58072 | 0.58072 | 0.58072 | 0.0 | 81.24 Neigh | 0.044106 | 0.044106 | 0.044106 | 0.0 | 6.17 Comm | 0.023122 | 0.023122 | 0.023122 | 0.0 | 3.23 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.00082088 | 0.00082088 | 0.00082088 | 0.0 | 0.11 Other | | 0.06586 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 Neighbor list builds = 116 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 233951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233951 -329.74298 -329.74298 267.42598 -62.304175 27.373477 837.20865 -329.74298 0 234000 -329.74691 -329.74691 -24.043747 -28.921317 -6.5939083 -36.616015 -329.74691 0 234100 -329.74698 -329.74698 -1.3647278 -8.5896303 3.9567133 0.53873351 -329.74698 0 234200 -329.74698 -329.74698 -0.47852445 -2.9505784 0.78358454 0.73142045 -329.74698 0 234300 -329.74698 -329.74698 0.053596033 -0.080426806 -0.019194632 0.26040954 -329.74698 0 234400 -329.74698 -329.74698 -1.0156164e-05 -0.00025561643 -0.00021827836 0.00044342629 -329.74698 0 234500 -329.74698 -329.74698 -1.025451e-05 3.8711812e-06 -2.2854334e-05 -1.1780378e-05 -329.74698 0 234600 -329.74698 -329.74698 2.9316244e-07 3.9446279e-07 1.9922036e-07 2.8580418e-07 -329.74698 0 234673 -329.74698 -329.74698 3.2270516e-08 4.3123638e-08 2.0739805e-08 3.2948104e-08 -329.74698 0 Loop time of 0.772121 on 1 procs for 722 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 = -329.742978513 -329.746984475 -329.746984475 Force two-norm initial, final = 1.07748 7.33205e-11 Force max component initial, final = 1.03939 5.35567e-11 Final line search alpha, max atom move = 1 5.35567e-11 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66168 | 0.66168 | 0.66168 | 0.0 | 85.70 Neigh | 0.021801 | 0.021801 | 0.021801 | 0.0 | 2.82 Comm | 0.033151 | 0.033151 | 0.033151 | 0.0 | 4.29 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.02 Modify | 0.00069356 | 0.00069356 | 0.00069356 | 0.0 | 0.09 Other | | 0.05463 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 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 : 234673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234673 -329.70044 -329.70044 205.68565 -62.839786 13.599901 666.29685 -329.70044 0 234700 -329.70283 -329.70283 -9.2490296 17.134962 -19.941759 -24.940292 -329.70283 0 234800 -329.70296 -329.70296 21.060242 46.168581 -4.7420886 21.754235 -329.70296 0 234900 -329.70297 -329.70297 0.10337131 0.023609298 0.47610843 -0.18960378 -329.70297 0 235000 -329.70297 -329.70297 0.18828185 0.33411012 -0.40819359 0.63892903 -329.70297 0 235100 -329.70297 -329.70297 -0.023223749 -0.048452516 -0.0076297794 -0.013588953 -329.70297 0 235200 -329.70297 -329.70297 0.023094547 0.022761419 0.028109716 0.018412508 -329.70297 0 235300 -329.70297 -329.70297 -0.0073534512 -0.0021537193 -0.0079606223 -0.011946012 -329.70297 0 235400 -329.70297 -329.70297 -4.4844744e-05 0.002560864 -0.00096674697 -0.0017286512 -329.70297 0 235500 -329.70297 -329.70297 -1.578018e-09 -7.0929561e-10 -2.1082824e-09 -1.9164759e-09 -329.70297 0 235532 -329.70297 -329.70297 2.0675791e-09 -6.4332778e-09 8.2463597e-09 4.3896553e-09 -329.70297 0 Loop time of 0.69301 on 1 procs for 859 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.700440184 -329.702972165 -329.702972165 Force two-norm initial, final = 0.858528 2.61605e-11 Force max component initial, final = 0.827391 1.02418e-11 Final line search alpha, max atom move = 1 1.02418e-11 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56847 | 0.56847 | 0.56847 | 0.0 | 82.03 Neigh | 0.036322 | 0.036322 | 0.036322 | 0.0 | 5.24 Comm | 0.021982 | 0.021982 | 0.021982 | 0.0 | 3.17 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.02 Modify | 0.00086999 | 0.00086999 | 0.00086999 | 0.0 | 0.13 Other | | 0.0652 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14660 ave 14660 max 14660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14660 Ave neighs/atom = 126.379 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 : 235532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235532 -329.66768 -329.66768 154.08404 -40.96958 4.6077063 498.614 -329.66768 0 235600 -329.66908 -329.66908 -2.5218346 -0.43029106 -2.6568529 -4.4783598 -329.66908 0 235700 -329.6691 -329.6691 1.5645303 1.1403441 0.4681998 3.085047 -329.6691 0 235800 -329.6691 -329.6691 0.31647401 0.50064725 0.43429155 0.014483244 -329.6691 0 235900 -329.6691 -329.6691 1.2338973 4.1797674 -0.2954774 -0.18259805 -329.6691 0 236000 -329.6691 -329.6691 0.3634089 -0.003816756 0.8142775 0.27976595 -329.6691 0 236100 -329.6691 -329.6691 0.1254594 0.057007436 0.26852313 0.050847642 -329.6691 0 236200 -329.6691 -329.6691 0.0094370963 0.0035514358 0.025085078 -0.00032522467 -329.6691 0 236300 -329.6691 -329.6691 0.00012012671 0.00013033046 0.00011067782 0.00011937184 -329.6691 0 236400 -329.6691 -329.6691 -7.6002458e-08 -1.2897994e-06 8.815524e-07 1.8023962e-07 -329.6691 0 236500 -329.6691 -329.6691 1.4012355e-09 1.6800564e-08 3.4514664e-08 -4.7111522e-08 -329.6691 0 236513 -329.6691 -329.6691 2.7170975e-08 3.0875284e-08 1.9705835e-08 3.0931805e-08 -329.6691 0 Loop time of 1.22046 on 1 procs for 981 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 = -329.667676409 -329.669103986 -329.669103986 Force two-norm initial, final = 0.641826 6.19929e-11 Force max component initial, final = 0.619276 3.84148e-11 Final line search alpha, max atom move = 1 3.84148e-11 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.027 | 1.027 | 1.027 | 0.0 | 84.15 Neigh | 0.023211 | 0.023211 | 0.023211 | 0.0 | 1.90 Comm | 0.053148 | 0.053148 | 0.053148 | 0.0 | 4.35 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.02 Modify | 0.00099277 | 0.00099277 | 0.00099277 | 0.0 | 0.08 Other | | 0.1159 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14661 ave 14661 max 14661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14661 Ave neighs/atom = 126.388 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 : 236513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236513 -329.64525 -329.64525 109.19531 -6.9571603 0.069039415 334.47406 -329.64525 0 236600 -329.6459 -329.6459 2.82619 8.1349103 6.0328572 -5.6891974 -329.6459 0 236700 -329.64591 -329.64591 -0.10672845 -0.80649874 -0.37608632 0.86239971 -329.64591 0 236800 -329.64591 -329.64591 -0.026484124 -0.025698783 -0.032208152 -0.021545437 -329.64591 0 236900 -329.64591 -329.64591 -0.0019683949 -0.0020753234 -0.0021288692 -0.0017009923 -329.64591 0 236939 -329.64591 -329.64591 0.0011891337 0.0016450258 0.00089177351 0.0010306017 -329.64591 0 Loop time of 0.435655 on 1 procs for 426 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 = -329.645250895 -329.64590714 -329.64590714 Force two-norm initial, final = 0.429487 2.94011e-06 Force max component initial, final = 0.415471 2.04361e-06 Final line search alpha, max atom move = 1 2.04361e-06 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3614 | 0.3614 | 0.3614 | 0.0 | 82.95 Neigh | 0.032764 | 0.032764 | 0.032764 | 0.0 | 7.52 Comm | 0.010498 | 0.010498 | 0.010498 | 0.0 | 2.41 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.02 Modify | 0.00042033 | 0.00042033 | 0.00042033 | 0.0 | 0.10 Other | | 0.03051 | | | 7.00 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: 14657 ave 14657 max 14657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14657 Ave neighs/atom = 126.353 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 : 236939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236939 -329.63391 -329.63391 59.323366 11.523006 -1.3832521 167.83034 -329.63391 0 237000 -329.63408 -329.63408 2.9712527 3.5307556 -1.4296879 6.8126903 -329.63408 0 237100 -329.63408 -329.63408 1.6429443 1.5344828 2.6468365 0.74751361 -329.63408 0 237200 -329.63408 -329.63408 0.36266945 0.31571676 -0.015180495 0.78747209 -329.63408 0 237300 -329.63408 -329.63408 1.523732 -0.38024701 4.8945884 0.056854562 -329.63408 0 237400 -329.63408 -329.63408 -0.089634497 -0.064024229 0.030437725 -0.23531699 -329.63408 0 237500 -329.63408 -329.63408 -0.0088132234 -0.01007213 0.011016208 -0.027383748 -329.63408 0 237600 -329.63408 -329.63408 0.00010911806 -7.2140637e-05 0.00058170809 -0.00018221328 -329.63408 0 237700 -329.63408 -329.63408 4.3857469e-08 -4.1946194e-06 -3.3064646e-06 7.6326564e-06 -329.63408 0 237800 -329.63408 -329.63408 -1.8014312e-08 -2.5167987e-08 -4.1066252e-08 1.2191302e-08 -329.63408 0 237847 -329.63408 -329.63408 2.515712e-08 2.3645384e-08 -1.5430173e-09 5.3368992e-08 -329.63408 0 Loop time of 0.825641 on 1 procs for 908 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 = -329.633906029 -329.634084873 -329.634084873 Force two-norm initial, final = 0.216462 7.45351e-11 Force max component initial, final = 0.208493 6.6299e-11 Final line search alpha, max atom move = 1 6.6299e-11 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69772 | 0.69772 | 0.69772 | 0.0 | 84.51 Neigh | 0.01173 | 0.01173 | 0.01173 | 0.0 | 1.42 Comm | 0.039934 | 0.039934 | 0.039934 | 0.0 | 4.84 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.02 Modify | 0.00093484 | 0.00093484 | 0.00093484 | 0.0 | 0.11 Other | | 0.07514 | | | 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: 14653 ave 14653 max 14653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14653 Ave neighs/atom = 126.319 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 : 237847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237847 -329.63405 -329.63405 -1.1309573 0.78211899 -1.0222097 -3.1527812 -329.63405 0 237900 -329.63407 -329.63407 -0.18131833 0.62582053 -2.4001312 1.2303557 -329.63407 0 238000 -329.63407 -329.63407 0.030275274 0.11083506 0.007918053 -0.027927295 -329.63407 0 238100 -329.63407 -329.63407 -0.0042695325 -0.014390929 0.012017872 -0.010435541 -329.63407 0 238177 -329.63407 -329.63407 0.0028869254 -0.00081226061 0.010134434 -0.00066139681 -329.63407 0 Loop time of 0.273902 on 1 procs for 330 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.634054542 -329.634067962 -329.634067962 Force two-norm initial, final = 0.0159136 2.24681e-05 Force max component initial, final = 0.00558224 1.25905e-05 Final line search alpha, max atom move = 1 1.25905e-05 Iterations, force evaluations = 330 660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23606 | 0.23606 | 0.23606 | 0.0 | 86.18 Neigh | 0.0008812 | 0.0008812 | 0.0008812 | 0.0 | 0.32 Comm | 0.0080144 | 0.0080144 | 0.0080144 | 0.0 | 2.93 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.02 Modify | 0.0003624 | 0.0003624 | 0.0003624 | 0.0 | 0.13 Other | | 0.02852 | | | 10.41 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: 14671 ave 14671 max 14671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14671 Ave neighs/atom = 126.474 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 : 238177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238177 -329.64567 -329.64567 -59.716703 -10.555457 -0.25371323 -168.34094 -329.64567 0 238200 -329.64584 -329.64584 -1.0139743 -18.2952 12.129642 3.1236351 -329.64584 0 238300 -329.64585 -329.64585 2.318377 0.89396142 4.2341323 1.8270372 -329.64585 0 238400 -329.64585 -329.64585 -0.49852348 -0.4168313 -0.993388 -0.085351132 -329.64585 0 238500 -329.64585 -329.64585 -0.64195595 -0.29266788 -0.96450527 -0.66869469 -329.64585 0 238600 -329.64585 -329.64585 0.12874408 0.28110926 -0.014082448 0.11920542 -329.64585 0 238700 -329.64585 -329.64585 0.0092766788 0.022796028 0.0099957171 -0.0049617092 -329.64585 0 238800 -329.64585 -329.64585 0.0015268287 0.0014757701 0.002394931 0.00070978496 -329.64585 0 238900 -329.64585 -329.64585 7.9572091e-07 1.7295867e-05 -1.6556585e-05 1.6478802e-06 -329.64585 0 239000 -329.64585 -329.64585 -4.0188579e-07 -1.1649891e-07 -8.4596708e-07 -2.4319137e-07 -329.64585 0 239009 -329.64585 -329.64585 -2.1857408e-08 -3.7147227e-08 -6.2260504e-09 -2.2198946e-08 -329.64585 0 Loop time of 0.988734 on 1 procs for 832 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 = -329.645670574 -329.645852102 -329.645852102 Force two-norm initial, final = 0.21679 8.30552e-11 Force max component initial, final = 0.209138 4.61475e-11 Final line search alpha, max atom move = 1 4.61475e-11 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8571 | 0.8571 | 0.8571 | 0.0 | 86.69 Neigh | 0.007143 | 0.007143 | 0.007143 | 0.0 | 0.72 Comm | 0.019127 | 0.019127 | 0.019127 | 0.0 | 1.93 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.02 Modify | 0.00084376 | 0.00084376 | 0.00084376 | 0.0 | 0.09 Other | | 0.1043 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 239009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239009 -329.66836 -329.66836 -104.53293 6.2174441 -0.65400592 -319.16224 -329.66836 0 239100 -329.669 -329.669 -3.1698681 -4.6241599 -2.2580882 -2.6273563 -329.669 0 239200 -329.669 -329.669 -0.073538017 -0.38445526 0.15536944 0.0084717762 -329.669 0 239300 -329.669 -329.669 0.0021371574 0.0029608939 0.0034187105 3.1867828e-05 -329.669 0 239400 -329.669 -329.669 -0.00010733723 3.7866759e-05 -0.0011654948 0.00080561634 -329.669 0 239500 -329.669 -329.669 -1.3848038e-06 -7.4268883e-07 -2.0320743e-06 -1.3796484e-06 -329.669 0 239600 -329.669 -329.669 -1.723715e-08 -1.8442654e-08 -2.1180893e-08 -1.2087902e-08 -329.669 0 239621 -329.669 -329.669 -1.1294048e-08 -1.6584375e-08 -8.638018e-09 -8.659751e-09 -329.669 0 Loop time of 0.474726 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 = -329.668361907 -329.668998919 -329.668998919 Force two-norm initial, final = 0.409828 2.71824e-11 Force max component initial, final = 0.396489 2.06001e-11 Final line search alpha, max atom move = 1 2.06001e-11 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39347 | 0.39347 | 0.39347 | 0.0 | 82.88 Neigh | 0.02084 | 0.02084 | 0.02084 | 0.0 | 4.39 Comm | 0.014786 | 0.014786 | 0.014786 | 0.0 | 3.11 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00059509 | 0.00059509 | 0.00059509 | 0.0 | 0.13 Other | | 0.04493 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 239621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239621 -329.70148 -329.70148 -142.14332 37.858464 -3.691527 -460.59689 -329.70148 0 239700 -329.70281 -329.70281 4.1742924 35.456557 -2.911338 -20.022341 -329.70281 0 239800 -329.70283 -329.70283 0.17499732 -0.31114624 0.48114094 0.35499727 -329.70283 0 239900 -329.70283 -329.70283 -0.012594979 -0.0088215455 -0.027160625 -0.0018027665 -329.70283 0 240000 -329.70283 -329.70283 0.032141106 0.070136977 -0.001520106 0.027806446 -329.70283 0 240100 -329.70283 -329.70283 7.7779351e-06 -1.1889312e-05 3.9740139e-05 -4.5170218e-06 -329.70283 0 240200 -329.70283 -329.70283 -9.8654585e-08 1.8055393e-06 -1.4335049e-06 -6.6799823e-07 -329.70283 0 240300 -329.70283 -329.70283 6.1128377e-08 5.4212152e-08 7.2743933e-08 5.6429046e-08 -329.70283 0 240327 -329.70283 -329.70283 -8.4782996e-11 -1.3748008e-09 -8.649631e-10 1.9854149e-09 -329.70283 0 Loop time of 0.521617 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 = -329.701477253 -329.702826376 -329.702826376 Force two-norm initial, final = 0.593077 5.67222e-12 Force max component initial, final = 0.572135 2.46635e-12 Final line search alpha, max atom move = 1 2.46635e-12 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4325 | 0.4325 | 0.4325 | 0.0 | 82.92 Neigh | 0.024089 | 0.024089 | 0.024089 | 0.0 | 4.62 Comm | 0.016148 | 0.016148 | 0.016148 | 0.0 | 3.10 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.03 Modify | 0.00064301 | 0.00064301 | 0.00064301 | 0.0 | 0.12 Other | | 0.0481 | | | 9.22 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: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 69 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 240327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240327 -329.74456 -329.74456 -185.6003 56.425162 -10.925871 -602.30018 -329.74456 0 240400 -329.74688 -329.74688 -36.821865 -25.092291 -14.92412 -70.449184 -329.74688 0 240500 -329.74692 -329.74692 -3.2447288 -1.6966291 -6.0670547 -1.9705027 -329.74692 0 240600 -329.74692 -329.74692 -0.050979419 0.69449419 -0.32062044 -0.52681201 -329.74692 0 240700 -329.74692 -329.74692 0.088884984 0.033172779 -0.11432782 0.34780999 -329.74692 0 240800 -329.74692 -329.74692 0.0029674182 0.0041904114 0.0034990575 0.0012127857 -329.74692 0 240900 -329.74692 -329.74692 0.00050830206 -6.7040446e-05 0.0015856253 6.3213054e-06 -329.74692 0 240966 -329.74692 -329.74692 2.0581e-06 -2.9677997e-05 -1.5314654e-05 5.1166951e-05 -329.74692 0 Loop time of 0.485142 on 1 procs for 639 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 = -329.744558788 -329.746916513 -329.746916513 Force two-norm initial, final = 0.776126 8.24916e-08 Force max component initial, final = 0.748054 6.35546e-08 Final line search alpha, max atom move = 1 6.35546e-08 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39497 | 0.39497 | 0.39497 | 0.0 | 81.41 Neigh | 0.030377 | 0.030377 | 0.030377 | 0.0 | 6.26 Comm | 0.018184 | 0.018184 | 0.018184 | 0.0 | 3.75 Output | 9.0599e-05 | 9.0599e-05 | 9.0599e-05 | 0.0 | 0.02 Modify | 0.00051165 | 0.00051165 | 0.00051165 | 0.0 | 0.11 Other | | 0.04101 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 240966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240966 -329.79771 -329.79771 -239.513 51.621444 -22.899919 -747.26054 -329.79771 0 241000 -329.80124 -329.80124 -24.036314 -13.995665 -34.476743 -23.636534 -329.80124 0 241100 -329.80142 -329.80142 0.092795955 -1.6032072 0.98462489 0.89697016 -329.80142 0 241200 -329.80142 -329.80142 0.043783304 0.056359116 0.042545267 0.032445529 -329.80142 0 241300 -329.80142 -329.80142 -0.0091172716 -0.017174106 -0.014696097 0.0045183874 -329.80142 0 241400 -329.80142 -329.80142 -5.1114663e-05 -4.6144745e-05 -4.5049896e-05 -6.2149349e-05 -329.80142 0 241456 -329.80142 -329.80142 -6.0764405e-06 -6.7018153e-06 -6.7760365e-06 -4.7514697e-06 -329.80142 0 Loop time of 0.364325 on 1 procs for 490 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 = -329.797708426 -329.801420995 -329.801420995 Force two-norm initial, final = 0.961026 1.34588e-08 Force max component initial, final = 0.927931 8.41252e-09 Final line search alpha, max atom move = 1 8.41252e-09 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28976 | 0.28976 | 0.28976 | 0.0 | 79.53 Neigh | 0.030434 | 0.030434 | 0.030434 | 0.0 | 8.35 Comm | 0.011777 | 0.011777 | 0.011777 | 0.0 | 3.23 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00041509 | 0.00041509 | 0.00041509 | 0.0 | 0.11 Other | | 0.03185 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 85 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 241456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241456 -329.86151 -329.86151 -298.18265 31.181534 -37.180327 -888.54914 -329.86151 0 241500 -329.8667 -329.8667 -28.921808 -34.943342 -53.911494 2.0894109 -329.8667 0 241600 -329.86689 -329.86689 0.6955122 1.3013209 0.47041034 0.31480538 -329.86689 0 241700 -329.86689 -329.86689 -0.89093674 -0.72759962 -2.4025718 0.45736122 -329.86689 0 241800 -329.86689 -329.86689 -0.066948154 -0.067218575 -0.0013478861 -0.132278 -329.86689 0 241900 -329.86689 -329.86689 0.0033847208 0.0016332757 0.0063639006 0.0021569861 -329.86689 0 242000 -329.86689 -329.86689 -5.3659456e-05 -0.00035396446 0.000362539 -0.00016955291 -329.86689 0 242100 -329.86689 -329.86689 -1.0759423e-05 -1.310746e-05 -1.0021812e-05 -9.1489968e-06 -329.86689 0 242122 -329.86689 -329.86689 2.6854093e-08 -3.0024115e-07 -1.9824592e-08 4.0062802e-07 -329.86689 0 Loop time of 0.708524 on 1 procs for 666 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 = -329.86151015 -329.866890553 -329.866890553 Force two-norm initial, final = 1.14098 1.32122e-09 Force max component initial, final = 1.10313 4.97436e-10 Final line search alpha, max atom move = 1 4.97436e-10 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57104 | 0.57104 | 0.57104 | 0.0 | 80.60 Neigh | 0.072618 | 0.072618 | 0.072618 | 0.0 | 10.25 Comm | 0.016721 | 0.016721 | 0.016721 | 0.0 | 2.36 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.0005815 | 0.0005815 | 0.0005815 | 0.0 | 0.08 Other | | 0.04744 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 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 : 242122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 242122 -329.93637 -329.93637 -347.77823 11.785293 -47.195549 -1007.9244 -329.93637 0 242200 -329.94339 -329.94339 -5.4332134 -8.1635396 -10.43724 2.3011396 -329.94339 0 242300 -329.9435 -329.9435 -3.6208542 -2.6778633 -4.8358226 -3.3488766 -329.9435 0 242400 -329.9435 -329.9435 -0.36466394 -0.93157139 -0.24115926 0.078738831 -329.9435 0 242500 -329.9435 -329.9435 0.16842819 0.15034366 0.20543049 0.14951042 -329.9435 0 242600 -329.9435 -329.9435 0.006208971 0.0086885742 0.0040085189 0.0059298198 -329.9435 0 242700 -329.9435 -329.9435 1.1915328e-06 1.8121124e-05 -2.341606e-05 8.8695348e-06 -329.9435 0 242800 -329.9435 -329.9435 -2.1106093e-09 -1.166967e-08 -3.7992411e-09 9.1370828e-09 -329.9435 0 242805 -329.9435 -329.9435 2.7888666e-09 1.2647857e-08 -5.5906782e-09 1.3094209e-09 -329.9435 0 Loop time of 0.681709 on 1 procs for 683 steps with 116 atoms 81.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.936365838 -329.943503561 -329.943503561 Force two-norm initial, final = 1.29418 2.1044e-11 Force max component initial, final = 1.25097 1.569e-11 Final line search alpha, max atom move = 1 1.569e-11 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54927 | 0.54927 | 0.54927 | 0.0 | 80.57 Neigh | 0.060724 | 0.060724 | 0.060724 | 0.0 | 8.91 Comm | 0.019005 | 0.019005 | 0.019005 | 0.0 | 2.79 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00068283 | 0.00068283 | 0.00068283 | 0.0 | 0.10 Other | | 0.0519 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 116 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 242805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 242805 -330.02123 -330.02123 -376.10982 3.2838191 -47.176634 -1084.4367 -330.02123 0 242900 -330.02979 -330.02979 -4.9324575 -14.780536 10.374201 -10.391037 -330.02979 0 243000 -330.02984 -330.02984 -1.4133126 -2.4358872 -0.85028463 -0.95376581 -330.02984 0 243100 -330.02985 -330.02985 -0.86151407 0.10536268 -0.86573942 -1.8241655 -330.02985 0 243200 -330.02985 -330.02985 0.18567254 0.31703549 0.15683202 0.083150096 -330.02985 0 243300 -330.02985 -330.02985 -0.097359351 -0.10550747 -0.13063309 -0.05593749 -330.02985 0 243400 -330.02985 -330.02985 0.0043467759 0.079695498 -0.023999533 -0.042655638 -330.02985 0 243500 -330.02985 -330.02985 0.0008217886 0.0062011307 -0.012116734 0.0083809691 -330.02985 0 243600 -330.02985 -330.02985 3.4631092e-05 -5.4937836e-05 4.3832101e-05 0.00011499901 -330.02985 0 243700 -330.02985 -330.02985 5.7638894e-08 1.4573079e-07 3.4417934e-07 -3.1699345e-07 -330.02985 0 243779 -330.02985 -330.02985 8.001851e-09 -1.648019e-09 1.8066971e-08 7.5866015e-09 -330.02985 0 Loop time of 1.06452 on 1 procs for 974 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 = -330.02122614 -330.029845479 -330.029845479 Force two-norm initial, final = 1.39354 2.64814e-11 Force max component initial, final = 1.34549 2.24089e-11 Final line search alpha, max atom move = 1 2.24089e-11 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91586 | 0.91586 | 0.91586 | 0.0 | 86.03 Neigh | 0.048871 | 0.048871 | 0.048871 | 0.0 | 4.59 Comm | 0.024783 | 0.024783 | 0.024783 | 0.0 | 2.33 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0.00096297 | 0.00096297 | 0.00096297 | 0.0 | 0.09 Other | | 0.07389 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 130 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 243779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243779 -330.11278 -330.11278 -385.97618 -7.7392035 -38.998928 -1111.1904 -330.11278 0 243800 -330.12171 -330.12171 -10.445415 -7.4912808 -21.224528 -2.6204358 -330.12171 0 243900 -330.12235 -330.12235 -3.4676337 -3.5199228 -3.5272881 -3.3556901 -330.12235 0 244000 -330.12236 -330.12236 -1.4895145 -1.9100851 -1.6516063 -0.90685201 -330.12236 0 244100 -330.12236 -330.12236 0.49972085 0.96664889 0.34075171 0.19176195 -330.12236 0 244200 -330.12236 -330.12236 -0.0077067737 -0.011329452 0.045895204 -0.057686073 -330.12236 0 244300 -330.12236 -330.12236 -0.017582794 -0.014754956 -0.027061812 -0.010931613 -330.12236 0 244400 -330.12236 -330.12236 -0.012049813 -0.00089588902 -0.011436348 -0.0238172 -330.12236 0 244500 -330.12236 -330.12236 0.00090103239 0.00055500652 0.0012640083 0.00088408239 -330.12236 0 244600 -330.12236 -330.12236 8.0652165e-08 -1.7635261e-06 1.9863509e-06 1.9131677e-08 -330.12236 0 244658 -330.12236 -330.12236 1.8348847e-08 5.5315515e-08 2.3457068e-09 -2.6146806e-09 -330.12236 0 Loop time of 0.684561 on 1 procs for 879 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 = -330.112781984 -330.12236363 -330.12236363 Force two-norm initial, final = 1.42984 7.76777e-11 Force max component initial, final = 1.37821 6.85683e-11 Final line search alpha, max atom move = 1 6.85683e-11 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56323 | 0.56323 | 0.56323 | 0.0 | 82.28 Neigh | 0.042313 | 0.042313 | 0.042313 | 0.0 | 6.18 Comm | 0.019829 | 0.019829 | 0.019829 | 0.0 | 2.90 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.03 Modify | 0.00073838 | 0.00073838 | 0.00073838 | 0.0 | 0.11 Other | | 0.05827 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 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 : 244658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244658 -330.20597 -330.20597 -385.05582 -37.976898 -26.672935 -1090.5176 -330.20597 0 244700 -330.21558 -330.21558 -5.8245525 -2.1196544 -4.3518944 -11.002109 -330.21558 0 244800 -330.2158 -330.2158 -16.101497 2.7857731 -50.667148 -0.42311598 -330.2158 0 244900 -330.21586 -330.21586 -0.4693566 -0.013734908 -2.4593534 1.0650185 -330.21586 0 245000 -330.21586 -330.21586 -0.026367592 0.033150866 -0.047314839 -0.064938802 -330.21586 0 245100 -330.21586 -330.21586 -0.00017009924 -0.0024334816 0.0011968923 0.00072629158 -330.21586 0 245200 -330.21586 -330.21586 1.0673779e-05 2.2655157e-05 2.5470676e-05 -1.6104495e-05 -330.21586 0 245256 -330.21586 -330.21586 -4.2328835e-08 -5.5596805e-08 -3.8865253e-08 -3.2524445e-08 -330.21586 0 Loop time of 0.671893 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 = -330.205968011 -330.215858603 -330.215858603 Force two-norm initial, final = 1.40613 1.02522e-10 Force max component initial, final = 1.3521 6.88941e-11 Final line search alpha, max atom move = 1 6.88941e-11 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55285 | 0.55285 | 0.55285 | 0.0 | 82.28 Neigh | 0.04082 | 0.04082 | 0.04082 | 0.0 | 6.08 Comm | 0.016186 | 0.016186 | 0.016186 | 0.0 | 2.41 Output | 0.00010848 | 0.00010848 | 0.00010848 | 0.0 | 0.02 Modify | 0.00056338 | 0.00056338 | 0.00056338 | 0.0 | 0.08 Other | | 0.06137 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 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 : 245256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245256 -330.29458 -330.29458 -367.87235 -82.399868 -7.2631101 -1013.9541 -330.29458 0 245300 -330.30365 -330.30365 -40.410277 -24.034365 -22.824867 -74.3716 -330.30365 0 245400 -330.30385 -330.30385 -1.1136723 0.094506845 -0.14545869 -3.2900651 -330.30385 0 245500 -330.30385 -330.30385 -2.1954317 -4.1026855 -2.3170791 -0.16653063 -330.30385 0 245600 -330.30385 -330.30385 -0.1704933 -0.52181738 -0.025465889 0.035803353 -330.30385 0 245700 -330.30385 -330.30385 -0.0029753067 0.011483405 -0.038360088 0.017950762 -330.30385 0 245800 -330.30385 -330.30385 0.0045247413 0.0031205724 0.0050635771 0.0053900744 -330.30385 0 245900 -330.30385 -330.30385 -7.6335309e-07 4.3014337e-06 4.8045675e-06 -1.139606e-05 -330.30385 0 246000 -330.30385 -330.30385 -5.7749674e-08 3.411356e-06 4.7770982e-06 -8.3617032e-06 -330.30385 0 246072 -330.30385 -330.30385 -5.4220057e-10 -1.3387652e-08 -3.8763188e-09 1.5637369e-08 -330.30385 0 Loop time of 0.656411 on 1 procs for 816 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 = -330.294581266 -330.303848251 -330.303848251 Force two-norm initial, final = 1.31246 3.05476e-11 Force max component initial, final = 1.25676 1.93867e-11 Final line search alpha, max atom move = 1 1.93867e-11 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51144 | 0.51144 | 0.51144 | 0.0 | 77.91 Neigh | 0.051219 | 0.051219 | 0.051219 | 0.0 | 7.80 Comm | 0.019812 | 0.019812 | 0.019812 | 0.0 | 3.02 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00075769 | 0.00075769 | 0.00075769 | 0.0 | 0.12 Other | | 0.07303 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14769 ave 14769 max 14769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14769 Ave neighs/atom = 127.319 Neighbor list builds = 102 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 246072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246072 -330.37117 -330.37117 -317.8733 -122.28831 25.222206 -856.5538 -330.37117 0 246100 -330.37811 -330.37811 -4.0230028 42.443886 -15.061625 -39.451269 -330.37811 0 246200 -330.3785 -330.3785 -0.67848038 -1.4810352 -1.1828537 0.62844765 -330.3785 0 246300 -330.37851 -330.37851 0.13675433 0.12337841 0.18766686 0.099217735 -330.37851 0 246400 -330.37851 -330.37851 0.023328767 -0.042805898 0.11473076 -0.0019385644 -330.37851 0 246500 -330.37851 -330.37851 -1.1582478e-05 -2.4159582e-05 0.00014338962 -0.00015397747 -330.37851 0 246600 -330.37851 -330.37851 -1.3028429e-05 -9.6012052e-06 -1.7258342e-05 -1.2225739e-05 -330.37851 0 246694 -330.37851 -330.37851 -1.3139614e-08 -1.6587204e-08 -1.4307397e-08 -8.5242413e-09 -330.37851 0 Loop time of 0.507702 on 1 procs for 622 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 = -330.371173298 -330.378508731 -330.378508731 Force two-norm initial, final = 1.11774 6.16882e-11 Force max component initial, final = 1.06134 2.05444e-11 Final line search alpha, max atom move = 1 2.05444e-11 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41374 | 0.41374 | 0.41374 | 0.0 | 81.49 Neigh | 0.034052 | 0.034052 | 0.034052 | 0.0 | 6.71 Comm | 0.015528 | 0.015528 | 0.015528 | 0.0 | 3.06 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00052905 | 0.00052905 | 0.00052905 | 0.0 | 0.10 Other | | 0.04373 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3436 ave 3436 max 3436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14782 ave 14782 max 14782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14782 Ave neighs/atom = 127.431 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 : 246694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246694 -330.42765 -330.42765 -219.80071 -140.22283 69.002537 -588.18184 -330.42765 0 246700 -330.43046 -330.43046 291.07685 434.84869 142.95747 295.4244 -330.43046 0 246800 -330.43164 -330.43164 -14.325631 -22.667106 -9.4241521 -10.885635 -330.43164 0 246900 -330.43168 -330.43168 4.7850107 6.2008188 -2.4436173 10.597831 -330.43168 0 247000 -330.4317 -330.4317 1.6639705 -0.60795478 1.5280447 4.0718216 -330.4317 0 247100 -330.4317 -330.4317 -0.25343277 0.60772522 -1.2994422 -0.068581279 -330.4317 0 247200 -330.4317 -330.4317 0.0009056961 -0.036975709 0.058615495 -0.018922698 -330.4317 0 247300 -330.4317 -330.4317 0.0029563238 0.0039607658 0.0013714894 0.0035367162 -330.4317 0 247400 -330.4317 -330.4317 5.8396952e-05 5.8673365e-05 5.8344438e-05 5.8173054e-05 -330.4317 0 247500 -330.4317 -330.4317 1.0866227e-08 2.1856887e-09 1.0994063e-08 1.9418929e-08 -330.4317 0 247514 -330.4317 -330.4317 -4.6436151e-10 -7.3090113e-09 1.030813e-08 -4.3922029e-09 -330.4317 0 Loop time of 0.766779 on 1 procs for 820 steps with 116 atoms 87.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.427652018 -330.431697808 -330.431697808 Force two-norm initial, final = 0.786013 2.38363e-11 Force max component initial, final = 0.728604 1.27643e-11 Final line search alpha, max atom move = 1 1.27643e-11 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58124 | 0.58124 | 0.58124 | 0.0 | 75.80 Neigh | 0.046703 | 0.046703 | 0.046703 | 0.0 | 6.09 Comm | 0.042081 | 0.042081 | 0.042081 | 0.0 | 5.49 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.02 Modify | 0.0007894 | 0.0007894 | 0.0007894 | 0.0 | 0.10 Other | | 0.09578 | | | 12.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14786 ave 14786 max 14786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14786 Ave neighs/atom = 127.466 Neighbor list builds = 126 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 247514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247514 -330.458 -330.458 -83.607409 -131.68952 115.63103 -234.76374 -330.458 0 247600 -330.45882 -330.45882 5.1899677 1.1927807 3.829953 10.547169 -330.45882 0 247700 -330.45884 -330.45884 -1.2980249 -3.2377686 0.23980515 -0.89611123 -330.45884 0 247800 -330.45884 -330.45884 -0.0060914766 -0.016443361 0.058637227 -0.060468296 -330.45884 0 247900 -330.45884 -330.45884 0.00021025914 -0.0016481079 0.00014617796 0.0021327073 -330.45884 0 248000 -330.45884 -330.45884 2.7907116e-06 -6.7234402e-06 9.0373022e-06 6.0582728e-06 -330.45884 0 248068 -330.45884 -330.45884 -3.1833468e-08 -1.8530689e-08 -1.3220344e-08 -6.3749372e-08 -330.45884 0 Loop time of 0.446387 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 = -330.457995153 -330.458836981 -330.458836981 Force two-norm initial, final = 0.375793 1.37709e-10 Force max component initial, final = 0.29075 7.89597e-11 Final line search alpha, max atom move = 1 7.89597e-11 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35614 | 0.35614 | 0.35614 | 0.0 | 79.78 Neigh | 0.033545 | 0.033545 | 0.033545 | 0.0 | 7.51 Comm | 0.014662 | 0.014662 | 0.014662 | 0.0 | 3.28 Output | 8.9407e-05 | 8.9407e-05 | 8.9407e-05 | 0.0 | 0.02 Modify | 0.00056267 | 0.00056267 | 0.00056267 | 0.0 | 0.13 Other | | 0.04139 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 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 : 248068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248068 -330.4606 -330.4606 59.465075 -128.28517 174.37758 132.30281 -330.4606 0 248100 -330.46086 -330.46086 1.6770418 4.4271684 1.7897805 -1.1858234 -330.46086 0 248200 -330.46087 -330.46087 1.598279 3.6190012 -0.35389771 1.5297336 -330.46087 0 248300 -330.46087 -330.46087 -0.37475577 -1.0718369 -0.14379456 0.091364199 -330.46087 0 248400 -330.46087 -330.46087 -0.049290839 -0.092713557 -0.033591982 -0.021566979 -330.46087 0 248500 -330.46087 -330.46087 -0.034110249 -0.057203465 0.031841331 -0.076968613 -330.46087 0 248600 -330.46087 -330.46087 -1.8236407e-06 0.00021527031 -0.00024575606 2.5014833e-05 -330.46087 0 248669 -330.46087 -330.46087 3.0882208e-07 -1.2234186e-06 2.1623173e-06 -1.2432491e-08 -330.46087 0 Loop time of 0.414905 on 1 procs for 601 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.460596223 -330.460872818 -330.460872818 Force two-norm initial, final = 0.319797 3.46696e-09 Force max component initial, final = 0.215945 2.67735e-09 Final line search alpha, max atom move = 1 2.67735e-09 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34985 | 0.34985 | 0.34985 | 0.0 | 84.32 Neigh | 0.0134 | 0.0134 | 0.0134 | 0.0 | 3.23 Comm | 0.012645 | 0.012645 | 0.012645 | 0.0 | 3.05 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.03 Modify | 0.00050759 | 0.00050759 | 0.00050759 | 0.0 | 0.12 Other | | 0.03839 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 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 : 248669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248669 -330.43921 -330.43921 165.72004 -144.68954 220.368 421.48164 -330.43921 0 248700 -330.4407 -330.4407 21.17356 12.38872 28.740391 22.391567 -330.4407 0 248800 -330.44076 -330.44076 0.40703361 0.83123708 -0.34086542 0.73072918 -330.44076 0 248900 -330.44076 -330.44076 0.28551574 -0.26187626 0.97238746 0.14603601 -330.44076 0 249000 -330.44076 -330.44076 0.16214273 0.24078855 0.19519863 0.050441013 -330.44076 0 249100 -330.44076 -330.44076 -0.037259763 -0.020410908 -0.11303023 0.021661847 -330.44076 0 249200 -330.44076 -330.44076 -0.042611578 0.047938926 -0.089402985 -0.086370675 -330.44076 0 249300 -330.44076 -330.44076 -0.013939792 -0.0074080365 -0.031879097 -0.0025322427 -330.44076 0 249400 -330.44076 -330.44076 0.00237243 0.011925879 0.018622933 -0.023431523 -330.44076 0 249432 -330.44076 -330.44076 -6.6634891e-05 -0.00070165943 -0.00072403174 0.0012257865 -330.44076 0 Loop time of 0.639999 on 1 procs for 763 steps with 116 atoms 87.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.439208496 -330.440763253 -330.440763253 Force two-norm initial, final = 0.63533 4.17753e-06 Force max component initial, final = 0.521976 1.51789e-06 Final line search alpha, max atom move = 1 1.51789e-06 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54188 | 0.54188 | 0.54188 | 0.0 | 84.67 Neigh | 0.028639 | 0.028639 | 0.028639 | 0.0 | 4.47 Comm | 0.01749 | 0.01749 | 0.01749 | 0.0 | 2.73 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00068784 | 0.00068784 | 0.00068784 | 0.0 | 0.11 Other | | 0.05116 | | | 7.99 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: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 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 : 249432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249432 -330.39959 -330.39959 181.48204 44.073794 2.5406376 497.8317 -330.39959 0 249500 -330.4016 -330.4016 1.7336791 0.64983659 3.564149 0.98705161 -330.4016 0 249600 -330.40163 -330.40163 0.22714615 0.39262626 0.41791192 -0.12909972 -330.40163 0 249700 -330.40163 -330.40163 0.078282863 0.19456014 -0.018609749 0.0588982 -330.40163 0 249800 -330.40163 -330.40163 0.013532577 -0.0036384443 0.043392957 0.00084321752 -330.40163 0 249900 -330.40163 -330.40163 -0.0063814674 -0.0027201419 -0.0086012828 -0.0078229776 -330.40163 0 250000 -330.40163 -330.40163 -0.00016142268 0.00028823507 -0.0011664147 0.00039391158 -330.40163 0 250002 -330.40163 -330.40163 -2.9600572e-05 6.9959966e-05 -2.0844683e-05 -0.000137917 -330.40163 0 Loop time of 0.449792 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 = -330.399594403 -330.401628421 -330.401628421 Force two-norm initial, final = 0.646557 2.73857e-07 Force max component initial, final = 0.616602 1.70797e-07 Final line search alpha, max atom move = 1 1.70797e-07 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36522 | 0.36522 | 0.36522 | 0.0 | 81.20 Neigh | 0.02758 | 0.02758 | 0.02758 | 0.0 | 6.13 Comm | 0.014422 | 0.014422 | 0.014422 | 0.0 | 3.21 Output | 0.00010252 | 0.00010252 | 0.00010252 | 0.0 | 0.02 Modify | 0.00054526 | 0.00054526 | 0.00054526 | 0.0 | 0.12 Other | | 0.04192 | | | 9.32 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: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 250002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250002 -330.35626 -330.35626 237.27823 -150.25866 211.88378 650.20959 -330.35626 0 250100 -330.3595 -330.3595 0.52945206 -1.5489035 0.62663775 2.510622 -330.3595 0 250200 -330.35951 -330.35951 -0.3810751 -0.5668823 -0.087629279 -0.48871371 -330.35951 0 250300 -330.35951 -330.35951 -0.060241685 -0.15642483 0.12393061 -0.14823083 -330.35951 0 250336 -330.35951 -330.35951 -0.00037798123 0.0030972222 5.8703491e-05 -0.0042898694 -330.35951 0 Loop time of 0.364559 on 1 procs for 334 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 = -330.356256809 -330.359513492 -330.359513492 Force two-norm initial, final = 0.899612 1.36375e-05 Force max component initial, final = 0.805431 5.31309e-06 Final line search alpha, max atom move = 1 5.31309e-06 Iterations, force evaluations = 334 668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30806 | 0.30806 | 0.30806 | 0.0 | 84.50 Neigh | 0.024066 | 0.024066 | 0.024066 | 0.0 | 6.60 Comm | 0.0087194 | 0.0087194 | 0.0087194 | 0.0 | 2.39 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.00031161 | 0.00031161 | 0.00031161 | 0.0 | 0.09 Other | | 0.02333 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 250336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250336 -330.30686 -330.30686 240.23798 -156.48628 199.71887 677.48136 -330.30686 0 250400 -330.31022 -330.31022 -3.1046109 22.48796 3.1117966 -34.91359 -330.31022 0 250500 -330.31027 -330.31027 3.6570469 5.2498922 3.9990688 1.7221797 -330.31027 0 250600 -330.31027 -330.31027 -0.037177214 0.063811774 -0.13433938 -0.041004034 -330.31027 0 250700 -330.31027 -330.31027 0.00068831082 0.0056828056 -0.0038220103 0.00020413716 -330.31027 0 250800 -330.31027 -330.31027 -2.4818786e-07 1.8884428e-06 1.2494519e-06 -3.8824583e-06 -330.31027 0 250900 -330.31027 -330.31027 6.4104528e-09 -5.4049921e-08 2.4195836e-07 -1.6867708e-07 -330.31027 0 250969 -330.31027 -330.31027 5.6546187e-08 7.8388581e-08 -6.5675257e-09 9.7817506e-08 -330.31027 0 Loop time of 0.468789 on 1 procs for 633 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.306856691 -330.310269144 -330.310269144 Force two-norm initial, final = 0.929782 1.56662e-10 Force max component initial, final = 0.839344 1.21168e-10 Final line search alpha, max atom move = 1 1.21168e-10 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3811 | 0.3811 | 0.3811 | 0.0 | 81.29 Neigh | 0.029562 | 0.029562 | 0.029562 | 0.0 | 6.31 Comm | 0.014861 | 0.014861 | 0.014861 | 0.0 | 3.17 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.03 Modify | 0.00053072 | 0.00053072 | 0.00053072 | 0.0 | 0.11 Other | | 0.04259 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 80 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 250969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250969 -330.25665 -330.25665 227.73028 -142.08561 178.24642 647.03004 -330.25665 0 251000 -330.25953 -330.25953 -13.640023 -27.349166 7.2233423 -20.794245 -330.25953 0 251100 -330.25968 -330.25968 -0.34406085 0.19921791 -0.72276867 -0.50863179 -330.25968 0 251200 -330.25969 -330.25969 -0.034127276 0.23851567 -0.10715642 -0.23374108 -330.25969 0 251300 -330.25969 -330.25969 0.011361049 0.019766654 -0.034085312 0.048401804 -330.25969 0 251400 -330.25969 -330.25969 -0.0053739944 -0.01022005 -0.001760116 -0.0041418177 -330.25969 0 251500 -330.25969 -330.25969 -0.0026401634 -0.013365668 0.0078741778 -0.0024290004 -330.25969 0 251592 -330.25969 -330.25969 -0.0007340478 -9.0356779e-05 -0.0016894506 -0.00042233605 -330.25969 0 Loop time of 0.472794 on 1 procs for 623 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.256651351 -330.259685297 -330.259685297 Force two-norm initial, final = 0.881782 2.83146e-06 Force max component initial, final = 0.801745 2.09356e-06 Final line search alpha, max atom move = 1 2.09356e-06 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38623 | 0.38623 | 0.38623 | 0.0 | 81.69 Neigh | 0.027636 | 0.027636 | 0.027636 | 0.0 | 5.85 Comm | 0.015053 | 0.015053 | 0.015053 | 0.0 | 3.18 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.0005796 | 0.0005796 | 0.0005796 | 0.0 | 0.12 Other | | 0.04317 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 74 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 251592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251592 -330.21003 -330.21003 207.32504 -106.33377 152.10248 576.20643 -330.21003 0 251600 -330.21172 -330.21172 116.66621 61.734317 172.365 115.89931 -330.21172 0 251700 -330.21238 -330.21238 -2.5570232 1.4117097 0.085561847 -9.1683411 -330.21238 0 251800 -330.2124 -330.2124 0.23014673 0.30305733 0.2538207 0.13356215 -330.2124 0 251900 -330.2124 -330.2124 0.1125395 0.1047217 0.18349843 0.049398379 -330.2124 0 252000 -330.2124 -330.2124 -0.00057682172 0.0040330213 -0.0090526027 0.0032891162 -330.2124 0 252100 -330.2124 -330.2124 -0.001386719 0.011378506 -0.0027476069 -0.012791057 -330.2124 0 252200 -330.2124 -330.2124 -7.6342783e-05 -0.00011229609 -0.00017437031 5.7638045e-05 -330.2124 0 252242 -330.2124 -330.2124 -8.951267e-05 5.3372532e-05 -6.8025757e-05 -0.00025388479 -330.2124 0 Loop time of 0.584708 on 1 procs for 650 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 = -330.210030284 -330.212398706 -330.212398706 Force two-norm initial, final = 0.778388 3.4754e-07 Force max component initial, final = 0.714096 3.14606e-07 Final line search alpha, max atom move = 1 3.14606e-07 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50157 | 0.50157 | 0.50157 | 0.0 | 85.78 Neigh | 0.025524 | 0.025524 | 0.025524 | 0.0 | 4.37 Comm | 0.014604 | 0.014604 | 0.014604 | 0.0 | 2.50 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.03 Modify | 0.00055838 | 0.00055838 | 0.00055838 | 0.0 | 0.10 Other | | 0.04229 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14775 ave 14775 max 14775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14775 Ave neighs/atom = 127.371 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 : 252242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252242 -330.17035 -330.17035 179.79681 -59.37013 122.28424 476.47633 -330.17035 0 252300 -330.17192 -330.17192 20.962591 9.2551054 25.899886 27.732781 -330.17192 0 252400 -330.17196 -330.17196 2.6082506 1.2713725 3.0520214 3.5013577 -330.17196 0 252500 -330.17196 -330.17196 0.60919579 1.1800041 0.59871814 0.048865147 -330.17196 0 252600 -330.17196 -330.17196 -0.35640113 -0.30999027 0.25330888 -1.012522 -330.17196 0 252700 -330.17196 -330.17196 0.028701841 -0.046128234 -0.018335949 0.15056971 -330.17196 0 252800 -330.17196 -330.17196 0.0021019316 0.0024794814 0.0021209199 0.0017053936 -330.17196 0 252900 -330.17196 -330.17196 3.9031441e-06 -4.3043912e-06 -3.9265021e-06 1.9940326e-05 -330.17196 0 253000 -330.17196 -330.17196 2.7252346e-07 3.584841e-07 3.5412267e-07 1.0496361e-07 -330.17196 0 253088 -330.17196 -330.17196 -2.3460381e-09 -2.2643238e-09 -3.8686751e-09 -9.0511548e-10 -330.17196 0 Loop time of 0.705704 on 1 procs for 846 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 = -330.170348974 -330.171959231 -330.171959231 Force two-norm initial, final = 0.637495 1.52557e-11 Force max component initial, final = 0.590587 4.79568e-12 Final line search alpha, max atom move = 1 4.79568e-12 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58563 | 0.58563 | 0.58563 | 0.0 | 82.98 Neigh | 0.018895 | 0.018895 | 0.018895 | 0.0 | 2.68 Comm | 0.018886 | 0.018886 | 0.018886 | 0.0 | 2.68 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00073576 | 0.00073576 | 0.00073576 | 0.0 | 0.10 Other | | 0.08141 | | | 11.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 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 : 253088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253088 -330.13988 -330.13988 141.89264 -18.138084 88.339469 355.47654 -330.13988 0 253100 -330.14069 -330.14069 -5.0131146 -1.4760017 5.5658553 -19.129197 -330.14069 0 253200 -330.14078 -330.14078 3.8962898 4.3165684 3.0990285 4.2732726 -330.14078 0 253300 -330.14078 -330.14078 0.49747656 0.66345403 0.4634241 0.36555154 -330.14078 0 253400 -330.14078 -330.14078 0.011889405 0.063508731 0.11541933 -0.14325984 -330.14078 0 253500 -330.14078 -330.14078 -0.014271595 -0.018866639 -0.010912893 -0.013035252 -330.14078 0 253600 -330.14078 -330.14078 -6.2143841e-05 0.00027354174 6.6624574e-05 -0.00052659784 -330.14078 0 253700 -330.14078 -330.14078 -1.4484772e-06 -1.0121738e-06 2.5290665e-06 -5.8623244e-06 -330.14078 0 253705 -330.14078 -330.14078 1.9624394e-05 3.2704164e-05 9.9129822e-06 1.6256036e-05 -330.14078 0 Loop time of 0.634227 on 1 procs for 617 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 = -330.139883548 -330.140784708 -330.140784708 Force two-norm initial, final = 0.472141 4.69988e-08 Force max component initial, final = 0.440668 4.0548e-08 Final line search alpha, max atom move = 1 4.0548e-08 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53152 | 0.53152 | 0.53152 | 0.0 | 83.81 Neigh | 0.016315 | 0.016315 | 0.016315 | 0.0 | 2.57 Comm | 0.013995 | 0.013995 | 0.013995 | 0.0 | 2.21 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.02 Modify | 0.00058627 | 0.00058627 | 0.00058627 | 0.0 | 0.09 Other | | 0.07169 | | | 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: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 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 : 253705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253705 -330.12 -330.12 92.634261 5.9459327 51.955301 220.00155 -330.12 0 253800 -330.12035 -330.12035 -7.61046 -5.1579695 -7.5062715 -10.167139 -330.12035 0 253900 -330.12035 -330.12035 -0.12545301 -0.27438471 -0.082295462 -0.019678864 -330.12035 0 254000 -330.12035 -330.12035 -0.0092436354 -0.0081106873 -0.0084374121 -0.011182807 -330.12035 0 254100 -330.12035 -330.12035 -0.021242229 0.010830171 0.016131526 -0.090688385 -330.12035 0 254200 -330.12035 -330.12035 -4.0337062e-05 -9.1128081e-05 0.00032259975 -0.00035248286 -330.12035 0 254258 -330.12035 -330.12035 -1.2191516e-05 -1.5187127e-05 -8.7194032e-06 -1.2668019e-05 -330.12035 0 Loop time of 0.607432 on 1 procs for 553 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 = -330.119995448 -330.120349321 -330.120349321 Force two-norm initial, final = 0.291359 2.75187e-08 Force max component initial, final = 0.272756 1.88303e-08 Final line search alpha, max atom move = 1 1.88303e-08 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50202 | 0.50202 | 0.50202 | 0.0 | 82.65 Neigh | 0.028729 | 0.028729 | 0.028729 | 0.0 | 4.73 Comm | 0.012173 | 0.012173 | 0.012173 | 0.0 | 2.00 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.02 Modify | 0.00046635 | 0.00046635 | 0.00046635 | 0.0 | 0.08 Other | | 0.06393 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 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 : 254258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254258 -330.11141 -330.11141 31.640202 4.5725577 15.285293 75.062756 -330.11141 0 254300 -330.11146 -330.11146 -1.0289492 -7.7442284 -1.8919535 6.5493342 -330.11146 0 254400 -330.11146 -330.11146 -0.21925373 -0.75668107 0.064327266 0.034592599 -330.11146 0 254500 -330.11146 -330.11146 -0.0094200705 0.083867076 -0.039019058 -0.073108229 -330.11146 0 254600 -330.11146 -330.11146 -0.1177002 -0.18852276 -0.060048975 -0.10452886 -330.11146 0 254700 -330.11146 -330.11146 0.011539688 0.029229966 0.0331743 -0.027785202 -330.11146 0 254800 -330.11146 -330.11146 0.0057793045 0.0025400133 0.0089101371 0.0058877631 -330.11146 0 254900 -330.11146 -330.11146 -0.00067156124 -0.0017730797 0.00018254412 -0.00042414814 -330.11146 0 255000 -330.11146 -330.11146 0.0001010306 0.00012259725 0.00015114524 2.9349319e-05 -330.11146 0 255100 -330.11146 -330.11146 2.6516697e-07 2.5155647e-07 2.9346663e-07 2.5047782e-07 -330.11146 0 255200 -330.11146 -330.11146 2.7764067e-08 1.92086e-08 3.0810503e-08 3.3273097e-08 -330.11146 0 255204 -330.11146 -330.11146 1.4617459e-10 1.730865e-08 5.5627826e-09 -2.2432908e-08 -330.11146 0 Loop time of 0.739351 on 1 procs for 946 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 = -330.111411889 -330.111463168 -330.111463168 Force two-norm initial, final = 0.0997515 3.61966e-11 Force max component initial, final = 0.093069 2.7814e-11 Final line search alpha, max atom move = 1 2.7814e-11 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64678 | 0.64678 | 0.64678 | 0.0 | 87.48 Neigh | 0.007232 | 0.007232 | 0.007232 | 0.0 | 0.98 Comm | 0.01979 | 0.01979 | 0.01979 | 0.0 | 2.68 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00083661 | 0.00083661 | 0.00083661 | 0.0 | 0.11 Other | | 0.06455 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14722 ave 14722 max 14722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14722 Ave neighs/atom = 126.914 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 : 255204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255204 -330.11434 -330.11434 -35.204559 -12.538484 -20.852206 -72.222987 -330.11434 0 255300 -330.11439 -330.11439 2.2903531 2.6591276 1.9583604 2.2535714 -330.11439 0 255400 -330.1144 -330.1144 -1.0628933 -0.80059735 -1.5874257 -0.80065689 -330.1144 0 255500 -330.1144 -330.1144 0.1451754 0.33763197 -0.028273436 0.12616767 -330.1144 0 255600 -330.1144 -330.1144 -0.044999156 -0.036265396 -0.012274348 -0.086457724 -330.1144 0 255700 -330.1144 -330.1144 -0.0010968788 -0.00085833538 -0.001435058 -0.00099724304 -330.1144 0 255800 -330.1144 -330.1144 -4.0899072e-05 4.566125e-05 -0.00015930096 -9.0575098e-06 -330.1144 0 255900 -330.1144 -330.1144 -1.2447861e-07 -3.0388706e-08 -3.8391216e-07 4.0865042e-08 -330.1144 0 255952 -330.1144 -330.1144 -7.516269e-07 -8.230648e-07 -7.0173938e-07 -7.3007652e-07 -330.1144 0 Loop time of 0.608697 on 1 procs for 748 steps with 116 atoms 88.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.114343331 -330.114395176 -330.114395176 Force two-norm initial, final = 0.0992183 1.62315e-09 Force max component initial, final = 0.0895503 1.02051e-09 Final line search alpha, max atom move = 1 1.02051e-09 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50369 | 0.50369 | 0.50369 | 0.0 | 82.75 Neigh | 0.006793 | 0.006793 | 0.006793 | 0.0 | 1.12 Comm | 0.045357 | 0.045357 | 0.045357 | 0.0 | 7.45 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00067306 | 0.00067306 | 0.00067306 | 0.0 | 0.11 Other | | 0.05206 | | | 8.55 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: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 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 : 255952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255952 -330.12861 -330.12861 -94.256952 -15.166663 -55.886475 -211.71772 -330.12861 0 256000 -330.12895 -330.12895 2.3928329 1.2208326 3.7058326 2.2518336 -330.12895 0 256100 -330.12896 -330.12896 -1.0324905 -0.64273367 -2.0880161 -0.36672167 -330.12896 0 256200 -330.12896 -330.12896 -0.70259435 -0.68930053 -1.3615976 -0.0568849 -330.12896 0 256300 -330.12896 -330.12896 -0.79428891 -1.1929653 -1.2625453 0.07264385 -330.12896 0 256400 -330.12896 -330.12896 -0.01968629 -0.011598758 -0.029128496 -0.018331616 -330.12896 0 256472 -330.12896 -330.12896 -0.013922244 0.0092955196 -0.038360243 -0.012702008 -330.12896 0 Loop time of 0.393692 on 1 procs for 520 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 = -330.128611917 -330.128963207 -330.128963207 Force two-norm initial, final = 0.282958 5.24347e-05 Force max component initial, final = 0.262504 4.7558e-05 Final line search alpha, max atom move = 1 4.7558e-05 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32784 | 0.32784 | 0.32784 | 0.0 | 83.27 Neigh | 0.016651 | 0.016651 | 0.016651 | 0.0 | 4.23 Comm | 0.011961 | 0.011961 | 0.011961 | 0.0 | 3.04 Output | 9.0599e-05 | 9.0599e-05 | 9.0599e-05 | 0.0 | 0.02 Modify | 0.00042939 | 0.00042939 | 0.00042939 | 0.0 | 0.11 Other | | 0.03672 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 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 : 256472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256472 -330.15362 -330.15362 -141.05984 5.5472327 -89.374446 -339.35232 -330.15362 0 256500 -330.15446 -330.15446 -1.4053278 6.4460693 -6.6234461 -4.0386065 -330.15446 0 256600 -330.15451 -330.15451 -0.26631933 0.23918815 -1.1917416 0.15359541 -330.15451 0 256700 -330.15451 -330.15451 -0.28274526 -0.043086249 -0.12734292 -0.6778066 -330.15451 0 256800 -330.15451 -330.15451 -0.16460054 0.001031006 -0.52924315 0.03441053 -330.15451 0 256900 -330.15451 -330.15451 -0.022413254 0.16687928 -0.042051957 -0.19206708 -330.15451 0 256995 -330.15451 -330.15451 0.0039714523 -0.0078224999 0.022932219 -0.0031953628 -330.15451 0 Loop time of 0.401818 on 1 procs for 523 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 = -330.153621809 -330.154512045 -330.154512045 Force two-norm initial, final = 0.451821 4.08622e-05 Force max component initial, final = 0.420722 2.84277e-05 Final line search alpha, max atom move = 1 2.84277e-05 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33279 | 0.33279 | 0.33279 | 0.0 | 82.82 Neigh | 0.018965 | 0.018965 | 0.018965 | 0.0 | 4.72 Comm | 0.012166 | 0.012166 | 0.012166 | 0.0 | 3.03 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.03 Modify | 0.00047135 | 0.00047135 | 0.00047135 | 0.0 | 0.12 Other | | 0.03731 | | | 9.28 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: 14721 ave 14721 max 14721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14721 Ave neighs/atom = 126.905 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 : 256995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256995 -330.18825 -330.18825 -177.29622 41.24962 -119.52808 -453.61019 -330.18825 0 257000 -330.18926 -330.18926 -11.358679 -358.99318 344.97657 -20.059428 -330.18926 0 257100 -330.18984 -330.18984 -31.085277 -33.383845 -29.405187 -30.466801 -330.18984 0 257200 -330.18984 -330.18984 0.5274456 0.96826029 -0.093704063 0.70778057 -330.18984 0 257300 -330.18984 -330.18984 -0.30919894 0.050871501 -0.42634657 -0.55212174 -330.18984 0 257400 -330.18984 -330.18984 0.43423597 -0.096952073 0.65468538 0.74497462 -330.18984 0 257500 -330.18984 -330.18984 0.23681262 0.31366784 0.082529506 0.31424051 -330.18984 0 257600 -330.18984 -330.18984 0.050321691 0.08060183 0.037009939 0.033353303 -330.18984 0 257700 -330.18984 -330.18984 -0.6594368 -0.66867961 -0.61736326 -0.69226754 -330.18984 0 257797 -330.18984 -330.18984 0.0048731089 -0.008044175 0.0030556135 0.019607888 -330.18984 0 Loop time of 0.613558 on 1 procs for 802 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 = -330.188246606 -330.189843595 -330.189843595 Force two-norm initial, final = 0.60541 2.65902e-05 Force max component initial, final = 0.56231 2.43082e-05 Final line search alpha, max atom move = 1 2.43082e-05 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51869 | 0.51869 | 0.51869 | 0.0 | 84.54 Neigh | 0.020429 | 0.020429 | 0.020429 | 0.0 | 3.33 Comm | 0.017971 | 0.017971 | 0.017971 | 0.0 | 2.93 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00072789 | 0.00072789 | 0.00072789 | 0.0 | 0.12 Other | | 0.05559 | | | 9.06 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: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 257797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257797 -330.23059 -330.23059 -204.52134 81.959554 -145.42537 -550.09821 -330.23059 0 257800 -330.2309 -330.2309 210.53386 -18.582857 238.56111 411.62334 -330.2309 0 257900 -330.23295 -330.23295 1.3194707 1.671806 -13.310069 15.596675 -330.23295 0 258000 -330.23296 -330.23296 -0.22224034 -0.5378654 0.10641166 -0.23526729 -330.23296 0 258100 -330.23296 -330.23296 -0.2450536 0.36299674 -0.65322019 -0.44493737 -330.23296 0 258200 -330.23296 -330.23296 -0.023518978 0.02757954 0.031646326 -0.1297828 -330.23296 0 258300 -330.23296 -330.23296 0.066658864 0.19216919 0.051225048 -0.04341764 -330.23296 0 258400 -330.23296 -330.23296 0.0073534719 0.036470231 -0.061839706 0.047429891 -330.23296 0 258414 -330.23296 -330.23296 2.3660048e-05 0.00076040331 0.0048665882 -0.0055560114 -330.23296 0 Loop time of 0.486427 on 1 procs for 617 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 = -330.230587234 -330.232960472 -330.232960472 Force two-norm initial, final = 0.737996 1.23604e-05 Force max component initial, final = 0.68182 6.88719e-06 Final line search alpha, max atom move = 1 6.88719e-06 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40451 | 0.40451 | 0.40451 | 0.0 | 83.16 Neigh | 0.021171 | 0.021171 | 0.021171 | 0.0 | 4.35 Comm | 0.01549 | 0.01549 | 0.01549 | 0.0 | 3.18 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.03 Modify | 0.00056624 | 0.00056624 | 0.00056624 | 0.0 | 0.12 Other | | 0.04456 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 62 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 258414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258414 -330.27776 -330.27776 -224.56213 114.16622 -167.97553 -619.87707 -330.27776 0 258500 -330.28077 -330.28077 9.0281371 1.4451085 23.497626 2.1416768 -330.28077 0 258600 -330.28083 -330.28083 4.5561717 -1.3461334 5.4774027 9.5372458 -330.28083 0 258700 -330.28083 -330.28083 1.1099924 1.2388277 0.55061974 1.5405299 -330.28083 0 258800 -330.28083 -330.28083 -0.50877041 -0.23132477 -0.64603976 -0.6489467 -330.28083 0 258900 -330.28083 -330.28083 -0.082080117 -0.10969737 -0.041014056 -0.095528928 -330.28083 0 259000 -330.28083 -330.28083 -0.037687959 -0.026155293 -0.055475597 -0.031432987 -330.28083 0 259100 -330.28083 -330.28083 -0.0057635248 0.0096912052 -0.0052787007 -0.021703079 -330.28083 0 259200 -330.28083 -330.28083 0.00010191748 0.0037785994 -0.00057762797 -0.002895219 -330.28083 0 259300 -330.28083 -330.28083 1.3777559e-07 -3.0173257e-06 -1.6937753e-06 5.1244278e-06 -330.28083 0 259399 -330.28083 -330.28083 1.2586862e-09 -3.3665051e-08 1.1163929e-09 3.6324716e-08 -330.28083 0 Loop time of 1.23824 on 1 procs for 985 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 = -330.277755503 -330.280828508 -330.280828508 Force two-norm initial, final = 0.836406 6.31623e-11 Force max component initial, final = 0.768178 4.50222e-11 Final line search alpha, max atom move = 1 4.50222e-11 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0473 | 1.0473 | 1.0473 | 0.0 | 84.58 Neigh | 0.050333 | 0.050333 | 0.050333 | 0.0 | 4.06 Comm | 0.040524 | 0.040524 | 0.040524 | 0.0 | 3.27 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.01 Modify | 0.00090814 | 0.00090814 | 0.00090814 | 0.0 | 0.07 Other | | 0.09903 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14753 ave 14753 max 14753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14753 Ave neighs/atom = 127.181 Neighbor list builds = 136 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 259399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259399 -330.32575 -330.32575 -234.01923 131.09288 -186.94492 -646.20564 -330.32575 0 259400 -330.32595 -330.32595 214.35073 389.0869 212.96797 40.997331 -330.32595 0 259500 -330.32919 -330.32919 -1.4740281 -10.023335 2.1414474 3.4598036 -330.32919 0 259600 -330.32921 -330.32921 -1.355443 -1.1725448 -0.96545063 -1.9283336 -330.32921 0 259700 -330.32921 -330.32921 0.21557193 -0.2999832 0.50324406 0.44345494 -330.32921 0 259800 -330.32921 -330.32921 0.0043586459 -0.055892181 0.19282392 -0.1238558 -330.32921 0 259900 -330.32921 -330.32921 -0.00024642105 -0.0017480089 -0.0038254871 0.0048342329 -330.32921 0 259958 -330.32921 -330.32921 -0.00019932674 -0.0001923238 0.00019014042 -0.00059579685 -330.32921 0 Loop time of 0.559844 on 1 procs for 559 steps with 116 atoms 85.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.325747913 -330.329209133 -330.329209133 Force two-norm initial, final = 0.878238 3.2868e-06 Force max component initial, final = 0.800658 7.38335e-07 Final line search alpha, max atom move = 1 7.38335e-07 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43378 | 0.43378 | 0.43378 | 0.0 | 77.48 Neigh | 0.038504 | 0.038504 | 0.038504 | 0.0 | 6.88 Comm | 0.042179 | 0.042179 | 0.042179 | 0.0 | 7.53 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00056005 | 0.00056005 | 0.00056005 | 0.0 | 0.10 Other | | 0.04471 | | | 7.99 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: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 67 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 : 259958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259958 -330.36904 -330.36904 -223.55598 135.7332 -198.6124 -607.78873 -330.36904 0 260000 -330.37212 -330.37212 22.809502 21.204849 -18.905216 66.128872 -330.37212 0 260100 -330.37229 -330.37229 -12.271499 -17.677996 -1.3742519 -17.76225 -330.37229 0 260200 -330.37229 -330.37229 0.11383343 -0.62048613 0.5627854 0.39920101 -330.37229 0 260300 -330.37229 -330.37229 -0.027088521 0.016396846 -0.10191498 0.0042525672 -330.37229 0 260400 -330.37229 -330.37229 1.8328268e-05 3.484734e-05 5.2063747e-05 -3.1926284e-05 -330.37229 0 260500 -330.37229 -330.37229 -2.3532926e-07 -7.5529853e-08 -2.5969905e-07 -3.7075887e-07 -330.37229 0 260593 -330.37229 -330.37229 -7.0165153e-10 -1.3120524e-09 8.9016059e-10 -1.6830628e-09 -330.37229 0 Loop time of 0.690001 on 1 procs for 635 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 = -330.369039005 -330.372292131 -330.372292131 Force two-norm initial, final = 0.837394 6.07936e-12 Force max component initial, final = 0.752915 2.08532e-12 Final line search alpha, max atom move = 1 2.08532e-12 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57348 | 0.57348 | 0.57348 | 0.0 | 83.11 Neigh | 0.032733 | 0.032733 | 0.032733 | 0.0 | 4.74 Comm | 0.03141 | 0.03141 | 0.03141 | 0.0 | 4.55 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.02 Modify | 0.00068307 | 0.00068307 | 0.00068307 | 0.0 | 0.10 Other | | 0.05157 | | | 7.47 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: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 81 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 260593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260593 -330.40036 -330.40036 -181.6516 133.04888 -196.42222 -481.58146 -330.40036 0 260600 -330.40205 -330.40205 -12.809412 13.562581 -86.225031 34.234213 -330.40205 0 260700 -330.40262 -330.40262 3.9694621 6.0754688 3.8300106 2.002907 -330.40262 0 260800 -330.40263 -330.40263 -0.19496711 -0.2332697 -0.15514286 -0.19648877 -330.40263 0 260900 -330.40263 -330.40263 -0.0034580026 -0.011673879 0.027869441 -0.02656957 -330.40263 0 261000 -330.40263 -330.40263 -0.00013498181 -0.0026953438 0.0022976117 -7.2133415e-06 -330.40263 0 261100 -330.40263 -330.40263 -2.495066e-08 -2.930758e-07 -6.7079731e-07 8.8902114e-07 -330.40263 0 261185 -330.40263 -330.40263 -5.6308112e-09 -7.3141164e-09 -5.0140573e-09 -4.5642598e-09 -330.40263 0 Loop time of 0.655073 on 1 procs for 592 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 = -330.400361819 -330.402632919 -330.402632919 Force two-norm initial, final = 0.687233 1.60746e-11 Force max component initial, final = 0.596462 9.05457e-12 Final line search alpha, max atom move = 1 9.05457e-12 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5353 | 0.5353 | 0.5353 | 0.0 | 81.72 Neigh | 0.031006 | 0.031006 | 0.031006 | 0.0 | 4.73 Comm | 0.015223 | 0.015223 | 0.015223 | 0.0 | 2.32 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00055909 | 0.00055909 | 0.00055909 | 0.0 | 0.09 Other | | 0.07288 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 81 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 261185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261185 -330.41161 -330.41161 -92.816577 130.66093 -171.25944 -237.85123 -330.41161 0 261200 -330.41221 -330.41221 -24.330321 -48.196142 -24.419796 -0.3750261 -330.41221 0 261300 -330.41235 -330.41235 3.9735465 2.5203604 7.1002533 2.3000259 -330.41235 0 261400 -330.41237 -330.41237 -0.12682424 -4.5028283 7.1626117 -3.0402561 -330.41237 0 261500 -330.41237 -330.41237 -0.75152095 -0.99102865 -0.65426133 -0.60927287 -330.41237 0 261600 -330.41237 -330.41237 0.13892632 0.24482023 0.10971446 0.062244266 -330.41237 0 261700 -330.41237 -330.41237 0.13173067 0.39552651 0.15953956 -0.15987407 -330.41237 0 261800 -330.41237 -330.41237 0.0040484486 0.0073523447 0.0046373475 0.00015565359 -330.41237 0 261900 -330.41237 -330.41237 -0.0002916776 -0.00048544635 -0.0045790595 0.0041894731 -330.41237 0 262000 -330.41237 -330.41237 -1.2976305e-05 -1.1690853e-05 -1.1452724e-05 -1.5785339e-05 -330.41237 0 262093 -330.41237 -330.41237 -2.8140243e-08 -2.9525024e-08 -6.1878133e-08 6.9824275e-09 -330.41237 0 Loop time of 0.780195 on 1 procs for 908 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 = -330.41161326 -330.412372831 -330.412372831 Force two-norm initial, final = 0.408702 8.59579e-11 Force max component initial, final = 0.294544 7.66349e-11 Final line search alpha, max atom move = 1 7.66349e-11 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61852 | 0.61852 | 0.61852 | 0.0 | 79.28 Neigh | 0.065679 | 0.065679 | 0.065679 | 0.0 | 8.42 Comm | 0.020619 | 0.020619 | 0.020619 | 0.0 | 2.64 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.02 Modify | 0.00081158 | 0.00081158 | 0.00081158 | 0.0 | 0.10 Other | | 0.07441 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 262093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262093 -330.39597 -330.39597 85.107473 166.26641 -118.66706 207.72307 -330.39597 0 262100 -330.39641 -330.39641 -44.358707 -25.160402 -69.963838 -37.951882 -330.39641 0 262200 -330.39659 -330.39659 7.2801891 8.655877 13.225889 -0.041198911 -330.39659 0 262300 -330.39659 -330.39659 0.4883408 -0.76322252 -0.70857978 2.9368247 -330.39659 0 262400 -330.3966 -330.3966 0.2548699 0.1572741 0.46349048 0.14384512 -330.3966 0 262500 -330.3966 -330.3966 0.013809713 0.023764674 0.036443643 -0.018779179 -330.3966 0 262600 -330.3966 -330.3966 0.0012647444 0.0091738298 0.003036639 -0.0084162356 -330.3966 0 262700 -330.3966 -330.3966 4.5247018e-05 3.1576691e-06 -0.00019451589 0.00032709928 -330.3966 0 262709 -330.3966 -330.3966 -3.8228036e-05 0.00012994923 -0.00021375685 -3.0876487e-05 -330.3966 0 Loop time of 0.491442 on 1 procs for 616 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 = -330.395971013 -330.396596454 -330.396596454 Force two-norm initial, final = 0.372373 3.21488e-07 Force max component initial, final = 0.257212 2.64754e-07 Final line search alpha, max atom move = 1 2.64754e-07 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39721 | 0.39721 | 0.39721 | 0.0 | 80.83 Neigh | 0.020695 | 0.020695 | 0.020695 | 0.0 | 4.21 Comm | 0.016515 | 0.016515 | 0.016515 | 0.0 | 3.36 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.03 Modify | 0.00056577 | 0.00056577 | 0.00056577 | 0.0 | 0.12 Other | | 0.05633 | | | 11.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 262709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262709 -330.35 -330.35 313.76371 224.19039 -60.36074 777.46148 -330.35 0 262800 -330.35456 -330.35456 4.6147331 -4.1622384 -1.2136153 19.220053 -330.35456 0 262900 -330.35459 -330.35459 1.341214 5.7914936 0.20503637 -1.9728878 -330.35459 0 263000 -330.35459 -330.35459 -0.83410514 -0.97687237 -0.91378854 -0.61165452 -330.35459 0 263100 -330.35459 -330.35459 0.032297914 -0.39368098 0.29140158 0.19917313 -330.35459 0 263200 -330.35459 -330.35459 -0.0018250555 -0.0076678806 0.00096338695 0.0012293271 -330.35459 0 263300 -330.35459 -330.35459 -0.0032340891 -0.0034362736 0.011074019 -0.017340013 -330.35459 0 263400 -330.35459 -330.35459 -2.1632945e-05 5.0484125e-06 0.00032557594 -0.00039552319 -330.35459 0 263500 -330.35459 -330.35459 -1.7068385e-07 -1.4261584e-07 -1.4474323e-07 -2.2469249e-07 -330.35459 0 263578 -330.35459 -330.35459 1.8158242e-08 2.9150703e-08 4.5760287e-09 2.0747994e-08 -330.35459 0 Loop time of 0.63754 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 = -330.34999912 -330.354592243 -330.354592243 Force two-norm initial, final = 1.04174 4.50663e-11 Force max component initial, final = 0.962756 3.61067e-11 Final line search alpha, max atom move = 1 3.61067e-11 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53607 | 0.53607 | 0.53607 | 0.0 | 84.08 Neigh | 0.023005 | 0.023005 | 0.023005 | 0.0 | 3.61 Comm | 0.019127 | 0.019127 | 0.019127 | 0.0 | 3.00 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.02 Modify | 0.00077915 | 0.00077915 | 0.00077915 | 0.0 | 0.12 Other | | 0.05841 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 64 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 263578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263578 -330.28227 -330.28227 426.32198 192.98925 -13.397916 1099.3746 -330.28227 0 263600 -330.2902 -330.2902 58.461216 -7.0146895 145.154 37.244335 -330.2902 0 263700 -330.29069 -330.29069 -1.6157979 -8.9896255 1.0400452 3.1021865 -330.29069 0 263800 -330.2907 -330.2907 0.64977249 0.65795582 1.3412937 -0.049932059 -330.2907 0 263900 -330.2907 -330.2907 0.41866667 -0.16566641 0.86850239 0.55316402 -330.2907 0 264000 -330.2907 -330.2907 0.47779077 0.49222584 -0.30393074 1.2450772 -330.2907 0 264100 -330.2907 -330.2907 0.11271729 -0.13175516 0.33318705 0.13671999 -330.2907 0 264200 -330.2907 -330.2907 -0.090857477 -0.12041856 -0.0020156024 -0.15013827 -330.2907 0 264300 -330.2907 -330.2907 0.00083752364 0.048072875 -0.045933314 0.00037301041 -330.2907 0 264400 -330.2907 -330.2907 -0.0034717609 -0.0048508464 -0.0021794849 -0.0033849513 -330.2907 0 264500 -330.2907 -330.2907 1.766985e-06 2.3538115e-05 -2.3682829e-05 5.4456691e-06 -330.2907 0 264600 -330.2907 -330.2907 1.0087287e-07 3.4766269e-07 3.3017962e-07 -3.7522371e-07 -330.2907 0 264700 -330.2907 -330.2907 -2.3196072e-09 1.1792129e-09 6.4741254e-09 -1.461216e-08 -330.2907 0 264737 -330.2907 -330.2907 1.2946828e-09 7.5070602e-10 2.2818564e-09 8.5148603e-10 -330.2907 0 Loop time of 1.05808 on 1 procs for 1159 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 = -330.282274838 -330.290696943 -330.290696943 Force two-norm initial, final = 1.43582 5.42638e-12 Force max component initial, final = 1.36171 2.82749e-12 Final line search alpha, max atom move = 1 2.82749e-12 Iterations, force evaluations = 1159 2318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89364 | 0.89364 | 0.89364 | 0.0 | 84.46 Neigh | 0.033638 | 0.033638 | 0.033638 | 0.0 | 3.18 Comm | 0.026722 | 0.026722 | 0.026722 | 0.0 | 2.53 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.02 Modify | 0.0010834 | 0.0010834 | 0.0010834 | 0.0 | 0.10 Other | | 0.1028 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 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 : 264737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264737 -330.20217 -330.20217 464.97608 123.12346 19.394451 1252.4103 -330.20217 0 264800 -330.21253 -330.21253 -16.216876 14.939453 -35.062984 -28.527097 -330.21253 0 264900 -330.21263 -330.21263 14.312204 -17.704137 28.175198 32.465552 -330.21263 0 265000 -330.21263 -330.21263 0.30999359 0.64659915 0.062846433 0.2205352 -330.21263 0 265100 -330.21263 -330.21263 0.13847232 0.2293193 0.78722529 -0.60112762 -330.21263 0 265200 -330.21263 -330.21263 -0.039377923 -0.0069889686 -0.12875291 0.017608106 -330.21263 0 265300 -330.21263 -330.21263 -0.022146341 -0.045381106 0.025010952 -0.046068869 -330.21263 0 265400 -330.21263 -330.21263 -0.0032124019 0.0097726343 -0.0038788486 -0.015530991 -330.21263 0 265500 -330.21263 -330.21263 1.8859797e-06 3.0879455e-05 1.9327782e-05 -4.4549299e-05 -330.21263 0 265600 -330.21263 -330.21263 -1.9991298e-08 -2.7548731e-08 -1.4329482e-08 -1.8095683e-08 -330.21263 0 265619 -330.21263 -330.21263 -1.6723924e-07 -1.4593306e-07 -1.642074e-07 -1.9157725e-07 -330.21263 0 Loop time of 0.884401 on 1 procs for 882 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 = -330.202170934 -330.212629445 -330.212629445 Force two-norm initial, final = 1.62014 3.63444e-10 Force max component initial, final = 1.55172 2.37305e-10 Final line search alpha, max atom move = 1 2.37305e-10 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71769 | 0.71769 | 0.71769 | 0.0 | 81.15 Neigh | 0.052194 | 0.052194 | 0.052194 | 0.0 | 5.90 Comm | 0.021722 | 0.021722 | 0.021722 | 0.0 | 2.46 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.02 Modify | 0.00086641 | 0.00086641 | 0.00086641 | 0.0 | 0.10 Other | | 0.09176 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 104 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 265619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265619 -330.11682 -330.11682 463.49201 49.858343 37.110644 1303.507 -330.11682 0 265700 -330.12774 -330.12774 -5.4724021 36.987518 -18.533678 -34.871046 -330.12774 0 265800 -330.12777 -330.12777 2.5025402 3.5659764 1.5840705 2.3575737 -330.12777 0 265900 -330.12777 -330.12777 0.043614482 0.05198578 0.12754382 -0.048686154 -330.12777 0 266000 -330.12777 -330.12777 0.019240273 0.019371796 0.018264016 0.020085007 -330.12777 0 266100 -330.12777 -330.12777 0.0024534749 0.0021731906 0.0029949542 0.0021922799 -330.12777 0 266147 -330.12777 -330.12777 -0.00078713846 -0.0010347432 -0.00061522871 -0.00071144344 -330.12777 0 Loop time of 0.516212 on 1 procs for 528 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 = -330.116824404 -330.127774159 -330.127774159 Force two-norm initial, final = 1.67971 1.78568e-06 Force max component initial, final = 1.61556 1.2832e-06 Final line search alpha, max atom move = 1 1.2832e-06 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42243 | 0.42243 | 0.42243 | 0.0 | 81.83 Neigh | 0.042127 | 0.042127 | 0.042127 | 0.0 | 8.16 Comm | 0.013312 | 0.013312 | 0.013312 | 0.0 | 2.58 Output | 8.4639e-05 | 8.4639e-05 | 8.4639e-05 | 0.0 | 0.02 Modify | 0.00047326 | 0.00047326 | 0.00047326 | 0.0 | 0.09 Other | | 0.03778 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 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 : 266147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266147 -330.03185 -330.03185 444.23417 -3.6670505 46.660858 1289.7087 -330.03185 0 266200 -330.04204 -330.04204 34.151049 -10.469398 76.005698 36.916847 -330.04204 0 266300 -330.04223 -330.04223 5.2511371 3.2449033 6.7993407 5.7091674 -330.04223 0 266400 -330.04224 -330.04224 -0.32145023 0.13065181 -0.25003999 -0.84496252 -330.04224 0 266500 -330.04224 -330.04224 -0.0080655702 0.92810267 -0.6172883 -0.33501107 -330.04224 0 266600 -330.04224 -330.04224 -0.024501262 -0.012499168 -0.020829572 -0.040175044 -330.04224 0 266700 -330.04224 -330.04224 -0.0022477494 -0.0020709887 -0.0041992379 -0.00047302161 -330.04224 0 266800 -330.04224 -330.04224 -0.00021109959 -0.00019511599 -0.00065287809 0.0002146953 -330.04224 0 266900 -330.04224 -330.04224 -1.9117297e-06 -8.2510572e-05 6.5523729e-05 1.1251655e-05 -330.04224 0 267000 -330.04224 -330.04224 -1.9299593e-09 5.2546921e-09 -1.1739193e-08 6.9462287e-10 -330.04224 0 267020 -330.04224 -330.04224 1.2774909e-07 8.1867986e-08 1.8395299e-07 1.174263e-07 -330.04224 0 Loop time of 0.677371 on 1 procs for 873 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 = -330.031848626 -330.042238073 -330.042238073 Force two-norm initial, final = 1.66 2.98203e-10 Force max component initial, final = 1.59899 2.28136e-10 Final line search alpha, max atom move = 1 2.28136e-10 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56212 | 0.56212 | 0.56212 | 0.0 | 82.98 Neigh | 0.031435 | 0.031435 | 0.031435 | 0.0 | 4.64 Comm | 0.021838 | 0.021838 | 0.021838 | 0.0 | 3.22 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00076532 | 0.00076532 | 0.00076532 | 0.0 | 0.11 Other | | 0.06106 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 82 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 267020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267020 -329.95177 -329.95177 417.7947 -28.488977 52.713535 1229.1595 -329.95177 0 267100 -329.96087 -329.96087 -5.0975407 -2.9793263 -12.393327 0.080031176 -329.96087 0 267200 -329.96094 -329.96094 -0.43409557 -0.49387035 -0.13756521 -0.67085115 -329.96094 0 267300 -329.96094 -329.96094 -0.62995696 -0.87139512 -1.0466382 0.028162433 -329.96094 0 267400 -329.96094 -329.96094 -0.72042734 -0.3886553 -1.4046259 -0.36800088 -329.96094 0 267500 -329.96094 -329.96094 -0.86087933 0.12730298 -1.7890379 -0.92090305 -329.96094 0 267600 -329.96094 -329.96094 -0.64314254 -1.1795821 -0.53435791 -0.2154876 -329.96094 0 267700 -329.96094 -329.96094 -0.44677051 -0.62684674 0.062822433 -0.77628722 -329.96094 0 267800 -329.96094 -329.96094 0.14376931 -0.1780973 0.60923492 0.00017030586 -329.96094 0 267900 -329.96094 -329.96094 -0.0010606639 0.010027477 -0.0079806376 -0.0052288315 -329.96094 0 268000 -329.96094 -329.96094 -5.1485252e-05 0.00244405 -0.0017157554 -0.00088275032 -329.96094 0 268004 -329.96094 -329.96094 -0.00033543086 -0.011984923 -0.017284146 0.028262777 -329.96094 0 Loop time of 0.765847 on 1 procs for 984 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.951769672 -329.960940609 -329.960940609 Force two-norm initial, final = 1.58148 4.52927e-05 Force max component initial, final = 1.52443 3.50458e-05 Final line search alpha, max atom move = 1 3.50458e-05 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63849 | 0.63849 | 0.63849 | 0.0 | 83.37 Neigh | 0.030761 | 0.030761 | 0.030761 | 0.0 | 4.02 Comm | 0.023362 | 0.023362 | 0.023362 | 0.0 | 3.05 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.02 Modify | 0.00097013 | 0.00097013 | 0.00097013 | 0.0 | 0.13 Other | | 0.07208 | | | 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: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 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 : 268004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268004 -329.87994 -329.87994 381.35337 -36.704952 53.068842 1127.6962 -329.87994 0 268100 -329.88745 -329.88745 -13.184405 -3.6094343 -26.95742 -8.9863595 -329.88745 0 268200 -329.88748 -329.88748 1.267442 0.33628655 1.6837158 1.7823236 -329.88748 0 268300 -329.88748 -329.88748 -0.11308456 -0.15105652 0.26317738 -0.45137453 -329.88748 0 268400 -329.88748 -329.88748 0.38483579 0.41161419 0.34085741 0.40203576 -329.88748 0 268500 -329.88748 -329.88748 0.017065106 0.06212554 -0.067817525 0.056887304 -329.88748 0 268587 -329.88748 -329.88748 -4.2023883e-06 0.001040618 -0.00085397821 -0.00019924692 -329.88748 0 Loop time of 0.788606 on 1 procs for 583 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 = -329.879941057 -329.887476572 -329.887476572 Force two-norm initial, final = 1.45041 2.79563e-06 Force max component initial, final = 1.39906 1.29166e-06 Final line search alpha, max atom move = 1 1.29166e-06 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65971 | 0.65971 | 0.65971 | 0.0 | 83.66 Neigh | 0.050039 | 0.050039 | 0.050039 | 0.0 | 6.35 Comm | 0.016532 | 0.016532 | 0.016532 | 0.0 | 2.10 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00061655 | 0.00061655 | 0.00061655 | 0.0 | 0.08 Other | | 0.0616 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 Neighbor list builds = 86 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 268587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268587 -329.81805 -329.81805 328.96215 -47.76182 44.354561 990.29371 -329.81805 0 268600 -329.82307 -329.82307 -10.924245 0.91153628 -36.052019 2.367749 -329.82307 0 268700 -329.82374 -329.82374 8.3679971 23.982831 -0.9121386 2.0332985 -329.82374 0 268800 -329.82375 -329.82375 0.47172753 0.76115212 0.19434805 0.45968242 -329.82375 0 268900 -329.82375 -329.82375 0.2513937 -0.018430866 0.63753888 0.13507309 -329.82375 0 269000 -329.82375 -329.82375 -0.098305601 0.035898819 -0.15430657 -0.17650905 -329.82375 0 269081 -329.82375 -329.82375 0.014080614 0.033150179 0.041043217 -0.031951555 -329.82375 0 Loop time of 0.524094 on 1 procs for 494 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 = -329.818046914 -329.823751225 -329.823751225 Force two-norm initial, final = 1.27357 9.92699e-05 Force max component initial, final = 1.22898 5.09482e-05 Final line search alpha, max atom move = 1 5.09482e-05 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42303 | 0.42303 | 0.42303 | 0.0 | 80.72 Neigh | 0.035719 | 0.035719 | 0.035719 | 0.0 | 6.82 Comm | 0.013875 | 0.013875 | 0.013875 | 0.0 | 2.65 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00049591 | 0.00049591 | 0.00049591 | 0.0 | 0.09 Other | | 0.05088 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 90 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 269081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269081 -329.76625 -329.76625 266.53667 -61.051591 30.575634 830.08595 -329.76625 0 269100 -329.76988 -329.76988 -16.067769 -13.773669 -7.508671 -26.920967 -329.76988 0 269200 -329.7702 -329.7702 -0.61876598 -0.33223412 -0.74627409 -0.77778975 -329.7702 0 269300 -329.77021 -329.77021 0.59458275 1.2898544 0.62479704 -0.13090317 -329.77021 0 269400 -329.77021 -329.77021 0.33385617 -0.10060526 1.039914 0.062259804 -329.77021 0 269500 -329.77021 -329.77021 0.0019643234 -0.035511336 0.1440927 -0.10268839 -329.77021 0 269600 -329.77021 -329.77021 -0.07268566 -0.082492761 -0.044228272 -0.091335948 -329.77021 0 269700 -329.77021 -329.77021 0.10475066 0.050734223 0.18162684 0.081890914 -329.77021 0 269800 -329.77021 -329.77021 -0.004789733 0.0022949299 -0.014348349 -0.0023157793 -329.77021 0 269900 -329.77021 -329.77021 -0.030632086 -0.029862708 -0.033551631 -0.028481918 -329.77021 0 270000 -329.77021 -329.77021 -0.00013657705 -8.5731298e-05 -0.00048336532 0.00015936547 -329.77021 0 270100 -329.77021 -329.77021 -4.9852106e-05 -0.00060346394 0.00034239892 0.0001115087 -329.77021 0 270200 -329.77021 -329.77021 -9.2077052e-05 -9.0370543e-05 -9.0542979e-05 -9.5317635e-05 -329.77021 0 270300 -329.77021 -329.77021 2.3476232e-09 -1.4166236e-08 -5.7589341e-09 2.6968039e-08 -329.77021 0 270324 -329.77021 -329.77021 4.7509765e-10 -2.5826805e-09 1.0607675e-08 -6.5997017e-09 -329.77021 0 Loop time of 1.05892 on 1 procs for 1243 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 = -329.766246491 -329.770206006 -329.770206006 Force two-norm initial, final = 1.06834 1.59689e-11 Force max component initial, final = 1.03044 1.31707e-11 Final line search alpha, max atom move = 1 1.31707e-11 Iterations, force evaluations = 1243 2486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87634 | 0.87634 | 0.87634 | 0.0 | 82.76 Neigh | 0.027859 | 0.027859 | 0.027859 | 0.0 | 2.63 Comm | 0.031477 | 0.031477 | 0.031477 | 0.0 | 2.97 Output | 0.00025558 | 0.00025558 | 0.00025558 | 0.0 | 0.02 Modify | 0.0012882 | 0.0012882 | 0.0012882 | 0.0 | 0.12 Other | | 0.1217 | | | 11.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 68 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 270324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270324 -329.7242 -329.7242 206.5498 -61.244802 18.437738 662.45647 -329.7242 0 270400 -329.72669 -329.72669 -6.9659199 -13.554521 -3.6978512 -3.6453875 -329.72669 0 270500 -329.72672 -329.72672 0.45919663 -0.038045419 0.61078016 0.80485515 -329.72672 0 270600 -329.72672 -329.72672 0.49482956 0.68500395 0.38758269 0.41190204 -329.72672 0 270700 -329.72672 -329.72672 -0.1159571 0.72026267 -0.0049099538 -1.063224 -329.72672 0 270800 -329.72672 -329.72672 -0.57230852 -0.60480035 -0.95443626 -0.15768894 -329.72672 0 270900 -329.72672 -329.72672 -0.11673844 -0.23482645 0.043400172 -0.15878904 -329.72672 0 271000 -329.72672 -329.72672 -0.1788272 -0.21200518 -0.27272037 -0.051756054 -329.72672 0 271100 -329.72672 -329.72672 0.0056313041 0.015805151 -0.026787454 0.027876216 -329.72672 0 271200 -329.72672 -329.72672 0.00050892017 0.00032033817 0.00033117279 0.00087524953 -329.72672 0 271300 -329.72672 -329.72672 9.2589527e-08 -7.2162746e-07 -2.2565956e-07 1.2250556e-06 -329.72672 0 271400 -329.72672 -329.72672 4.0401139e-08 -2.726176e-08 -4.5151619e-07 5.9998137e-07 -329.72672 0 271500 -329.72672 -329.72672 -9.8899075e-09 1.9070615e-09 2.3319779e-09 -3.3908762e-08 -329.72672 0 271557 -329.72672 -329.72672 1.4381186e-09 8.3788062e-09 -4.9898621e-09 9.2541179e-10 -329.72672 0 Loop time of 1.22755 on 1 procs for 1233 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 = -329.724204379 -329.72671642 -329.72671642 Force two-norm initial, final = 0.853475 1.34676e-11 Force max component initial, final = 0.822536 1.04064e-11 Final line search alpha, max atom move = 1 1.04064e-11 Iterations, force evaluations = 1233 2466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0272 | 1.0272 | 1.0272 | 0.0 | 83.68 Neigh | 0.028504 | 0.028504 | 0.028504 | 0.0 | 2.32 Comm | 0.044255 | 0.044255 | 0.044255 | 0.0 | 3.61 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.02 Modify | 0.0011411 | 0.0011411 | 0.0011411 | 0.0 | 0.09 Other | | 0.1262 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14660 ave 14660 max 14660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14660 Ave neighs/atom = 126.379 Neighbor list builds = 71 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 271557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271557 -329.69192 -329.69192 155.82496 -39.381844 10.453772 496.40294 -329.69192 0 271600 -329.69328 -329.69328 -11.628829 -20.331792 -5.8492781 -8.7054151 -329.69328 0 271700 -329.69333 -329.69333 -1.8661224 -1.041245 2.7670491 -7.3241714 -329.69333 0 271800 -329.69333 -329.69333 -0.12804903 0.21902273 -0.23344003 -0.36972978 -329.69333 0 271900 -329.69333 -329.69333 -0.04928751 0.1530274 0.26472331 -0.56561324 -329.69333 0 272000 -329.69333 -329.69333 0.086299545 0.052434728 0.083922152 0.12254175 -329.69333 0 272100 -329.69333 -329.69333 -0.00061330199 -0.0071166624 -0.013357233 0.01863399 -329.69333 0 272200 -329.69333 -329.69333 0.00013971713 -7.4647843e-05 0.00010014931 0.00039364992 -329.69333 0 272300 -329.69333 -329.69333 4.8141267e-08 1.6995255e-08 6.9690188e-08 5.7738356e-08 -329.69333 0 272316 -329.69333 -329.69333 -5.6433108e-09 2.5624252e-08 5.9240083e-08 -1.0179427e-07 -329.69333 0 Loop time of 0.761956 on 1 procs for 759 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 = -329.691916363 -329.693334224 -329.693334224 Force two-norm initial, final = 0.638833 1.66961e-10 Force max component initial, final = 0.616466 1.26407e-10 Final line search alpha, max atom move = 1 1.26407e-10 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63045 | 0.63045 | 0.63045 | 0.0 | 82.74 Neigh | 0.031749 | 0.031749 | 0.031749 | 0.0 | 4.17 Comm | 0.018177 | 0.018177 | 0.018177 | 0.0 | 2.39 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00068998 | 0.00068998 | 0.00068998 | 0.0 | 0.09 Other | | 0.08077 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 Neighbor list builds = 92 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 272316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272316 -329.6699 -329.6699 110.94226 -5.3933754 5.5601266 332.66003 -329.6699 0 272400 -329.67055 -329.67055 -0.89266283 -1.2725384 2.8811402 -4.2865903 -329.67055 0 272500 -329.67055 -329.67055 0.073234073 0.74092587 -0.94636053 0.42513687 -329.67055 0 272600 -329.67055 -329.67055 -0.0087221792 -0.086564954 0.05261312 0.0077852961 -329.67055 0 272700 -329.67055 -329.67055 0.00048068069 -0.0013571619 0.0008006301 0.0019985738 -329.67055 0 272800 -329.67055 -329.67055 -6.8772534e-05 -8.9234532e-05 -4.1369297e-05 -7.5713772e-05 -329.67055 0 272900 -329.67055 -329.67055 -4.6331993e-06 -1.5290321e-05 7.1099133e-06 -5.7191905e-06 -329.67055 0 273000 -329.67055 -329.67055 2.1902569e-07 2.9357977e-07 1.3358638e-07 2.2991093e-07 -329.67055 0 273100 -329.67055 -329.67055 2.0903659e-08 -5.0248263e-09 5.383989e-08 1.3895914e-08 -329.67055 0 273115 -329.67055 -329.67055 -9.9519002e-10 -4.5940097e-10 -1.8268673e-09 -6.993018e-10 -329.67055 0 Loop time of 0.67462 on 1 procs for 799 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 = -329.669903392 -329.670553159 -329.670553159 Force two-norm initial, final = 0.427085 5.30734e-12 Force max component initial, final = 0.413175 2.26928e-12 Final line search alpha, max atom move = 1 2.26928e-12 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55 | 0.55 | 0.55 | 0.0 | 81.53 Neigh | 0.019593 | 0.019593 | 0.019593 | 0.0 | 2.90 Comm | 0.042597 | 0.042597 | 0.042597 | 0.0 | 6.31 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.0007093 | 0.0007093 | 0.0007093 | 0.0 | 0.11 Other | | 0.06155 | | | 9.12 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: 14660 ave 14660 max 14660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14660 Ave neighs/atom = 126.379 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 : 273115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273115 -329.65889 -329.65889 59.854789 12.19958 2.0442233 165.32056 -329.65889 0 273200 -329.65907 -329.65907 1.5766211 -4.4214885 6.6515093 2.4998425 -329.65907 0 273300 -329.65907 -329.65907 -0.25783256 0.017339047 -0.21633188 -0.57450486 -329.65907 0 273400 -329.65907 -329.65907 -0.4745648 -0.30948015 -0.73292871 -0.38128555 -329.65907 0 273500 -329.65907 -329.65907 -0.028904846 0.096772401 -0.10651925 -0.076967688 -329.65907 0 273600 -329.65907 -329.65907 -0.069189059 -0.10587946 0.076754203 -0.17844192 -329.65907 0 273700 -329.65907 -329.65907 -0.034658545 0.059782287 -0.097302499 -0.066455422 -329.65907 0 273768 -329.65907 -329.65907 -0.022132508 -0.018812228 -0.026501806 -0.021083491 -329.65907 0 Loop time of 0.527809 on 1 procs for 653 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 = -329.65889462 -329.659068491 -329.659068491 Force two-norm initial, final = 0.21326 5.71051e-05 Force max component initial, final = 0.205354 3.29216e-05 Final line search alpha, max atom move = 1 3.29216e-05 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44042 | 0.44042 | 0.44042 | 0.0 | 83.44 Neigh | 0.0082126 | 0.0082126 | 0.0082126 | 0.0 | 1.56 Comm | 0.014799 | 0.014799 | 0.014799 | 0.0 | 2.80 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00062275 | 0.00062275 | 0.00062275 | 0.0 | 0.12 Other | | 0.06364 | | | 12.06 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: 14663 ave 14663 max 14663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14663 Ave neighs/atom = 126.405 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 : 273768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273768 -329.65929 -329.65929 -2.3992528 0.36314891 -0.81094569 -6.7499617 -329.65929 0 273800 -329.6593 -329.6593 4.0257316 3.5111758 5.5087632 3.057256 -329.6593 0 273900 -329.6593 -329.6593 -0.17415525 -0.10395207 -0.17482199 -0.24369168 -329.6593 0 274000 -329.6593 -329.6593 -0.012897155 -0.059693317 0.00015148593 0.020850364 -329.6593 0 274100 -329.6593 -329.6593 -0.0062197743 -0.012733515 0.0027826318 -0.0087084393 -329.6593 0 274200 -329.6593 -329.6593 -9.9797019e-06 -4.6950062e-06 -1.5779773e-05 -9.4643266e-06 -329.6593 0 274300 -329.6593 -329.6593 -4.7225869e-09 -1.0004983e-08 -5.0469858e-09 8.8420815e-10 -329.6593 0 274347 -329.6593 -329.6593 1.0340065e-09 -1.2904327e-09 -4.3432434e-10 4.8267766e-09 -329.6593 0 Loop time of 0.7616 on 1 procs for 579 steps with 116 atoms 54.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.659287003 -329.659300774 -329.659300774 Force two-norm initial, final = 0.0176895 7.46712e-12 Force max component initial, final = 0.00838496 5.99594e-12 Final line search alpha, max atom move = 1 5.99594e-12 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68906 | 0.68906 | 0.68906 | 0.0 | 90.48 Neigh | 0.0024643 | 0.0024643 | 0.0024643 | 0.0 | 0.32 Comm | 0.012215 | 0.012215 | 0.012215 | 0.0 | 1.60 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00052571 | 0.00052571 | 0.00052571 | 0.0 | 0.07 Other | | 0.05723 | | | 7.51 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: 14674 ave 14674 max 14674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14674 Ave neighs/atom = 126.5 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 274347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274347 -329.67103 -329.67103 -62.274777 -11.06313 -3.1787745 -172.58243 -329.67103 0 274400 -329.67122 -329.67122 9.7228083 8.375313 10.534971 10.258141 -329.67122 0 274500 -329.67122 -329.67122 0.129635 0.12566395 0.14973975 0.11350129 -329.67122 0 274600 -329.67122 -329.67122 0.42291033 -0.13228968 0.86810749 0.53291317 -329.67122 0 274700 -329.67122 -329.67122 0.089348706 0.16963901 0.40991407 -0.31150697 -329.67122 0 274800 -329.67122 -329.67122 0.0013096504 -0.0081704471 0.0027971981 0.0093022002 -329.67122 0 274900 -329.67122 -329.67122 7.2271883e-06 1.1956363e-05 -3.0112364e-06 1.2736439e-05 -329.67122 0 275000 -329.67122 -329.67122 5.5468117e-08 3.6447282e-07 -2.9889121e-07 1.0082274e-07 -329.67122 0 275100 -329.67122 -329.67122 3.9891525e-08 5.7081904e-08 -1.2589871e-08 7.5182542e-08 -329.67122 0 275157 -329.67122 -329.67122 1.0037763e-08 1.0424745e-08 9.8747331e-09 9.81381e-09 -329.67122 0 Loop time of 0.574789 on 1 procs for 810 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.671032671 -329.671224095 -329.671224095 Force two-norm initial, final = 0.222311 2.72347e-11 Force max component initial, final = 0.214385 1.29492e-11 Final line search alpha, max atom move = 1 1.29492e-11 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49535 | 0.49535 | 0.49535 | 0.0 | 86.18 Neigh | 0.0066557 | 0.0066557 | 0.0066557 | 0.0 | 1.16 Comm | 0.017011 | 0.017011 | 0.017011 | 0.0 | 2.96 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.02 Modify | 0.00070405 | 0.00070405 | 0.00070405 | 0.0 | 0.12 Other | | 0.05493 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 275157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275157 -329.69371 -329.69371 -107.6227 6.1111003 -5.4826041 -323.49661 -329.69371 0 275200 -329.69435 -329.69435 0.010530939 -0.36839748 2.4955792 -2.0955889 -329.69435 0 275300 -329.69437 -329.69437 1.1428434 1.3705129 1.4397887 0.61822858 -329.69437 0 275400 -329.69437 -329.69437 1.4934944 2.0983126 1.2075261 1.1746446 -329.69437 0 275500 -329.69437 -329.69437 0.54262157 0.49245967 0.89888404 0.23652099 -329.69437 0 275600 -329.69437 -329.69437 -0.28426084 -0.31695806 -0.36109981 -0.17472465 -329.69437 0 275700 -329.69437 -329.69437 -0.56241116 -0.86738883 -0.48885003 -0.33099462 -329.69437 0 275800 -329.69437 -329.69437 -0.17757435 -0.12514013 -0.20729654 -0.20028639 -329.69437 0 275900 -329.69437 -329.69437 -0.018181357 -0.034882782 0.0082478775 -0.027909166 -329.69437 0 276000 -329.69437 -329.69437 -0.11025028 -0.1752288 -0.10735042 -0.048171612 -329.69437 0 276069 -329.69437 -329.69437 0.0059736144 -0.00038196668 0.027617799 -0.0093149892 -329.69437 0 Loop time of 0.754275 on 1 procs for 912 steps with 116 atoms 92.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.693713346 -329.694369812 -329.694369812 Force two-norm initial, final = 0.415437 3.82774e-05 Force max component initial, final = 0.401831 3.43017e-05 Final line search alpha, max atom move = 1 3.43017e-05 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62237 | 0.62237 | 0.62237 | 0.0 | 82.51 Neigh | 0.017569 | 0.017569 | 0.017569 | 0.0 | 2.33 Comm | 0.029655 | 0.029655 | 0.029655 | 0.0 | 3.93 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.02 Modify | 0.00085521 | 0.00085521 | 0.00085521 | 0.0 | 0.11 Other | | 0.08366 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 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 : 276069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276069 -329.72667 -329.72667 -145.20072 37.540593 -8.6248727 -464.51787 -329.72667 0 276100 -329.72799 -329.72799 -16.057668 -7.5494291 -13.418474 -27.2051 -329.72799 0 276200 -329.72804 -329.72804 -3.2705851 -0.76994139 -5.8406038 -3.20121 -329.72804 0 276300 -329.72804 -329.72804 -0.98879943 -1.4043123 -0.95430307 -0.6077829 -329.72804 0 276400 -329.72805 -329.72805 -0.66805573 -0.71771365 -0.90161101 -0.38484254 -329.72805 0 276500 -329.72805 -329.72805 -0.34976112 -0.50426826 -0.17200054 -0.37301457 -329.72805 0 276600 -329.72805 -329.72805 0.14913812 0.19754452 0.27166406 -0.021794207 -329.72805 0 276700 -329.72805 -329.72805 0.042176316 0.10996247 0.024426193 -0.0078597128 -329.72805 0 276800 -329.72805 -329.72805 -0.045318486 -0.10878209 -0.007969221 -0.019204148 -329.72805 0 276832 -329.72805 -329.72805 -0.0084446 -5.5344535e-05 0.0075046601 -0.032783116 -329.72805 0 Loop time of 1.16403 on 1 procs for 763 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 = -329.72667046 -329.728045819 -329.728045819 Force two-norm initial, final = 0.598107 4.1984e-05 Force max component initial, final = 0.576944 4.072e-05 Final line search alpha, max atom move = 1 4.072e-05 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97793 | 0.97793 | 0.97793 | 0.0 | 84.01 Neigh | 0.020509 | 0.020509 | 0.020509 | 0.0 | 1.76 Comm | 0.065162 | 0.065162 | 0.065162 | 0.0 | 5.60 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.01 Modify | 0.00077701 | 0.00077701 | 0.00077701 | 0.0 | 0.07 Other | | 0.0995 | | | 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: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 276832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276832 -329.76949 -329.76949 -188.36767 54.844355 -14.70347 -605.24389 -329.76949 0 276900 -329.77185 -329.77185 -1.1025876 0.83579167 -0.97691713 -3.1666373 -329.77185 0 277000 -329.77188 -329.77188 -0.28246015 -0.86162613 0.42717333 -0.41292765 -329.77188 0 277100 -329.77188 -329.77188 -0.084626072 -0.03022848 -0.10201141 -0.12163833 -329.77188 0 277200 -329.77188 -329.77188 -0.0028187869 -0.033717281 0.030634006 -0.005373086 -329.77188 0 277300 -329.77188 -329.77188 -6.9253146e-05 -0.00019616254 7.7892147e-05 -8.9489045e-05 -329.77188 0 277400 -329.77188 -329.77188 -1.3234319e-05 -7.5941454e-06 -1.8229793e-05 -1.3879019e-05 -329.77188 0 277500 -329.77188 -329.77188 -5.5484056e-08 -2.3774599e-08 -2.3897255e-08 -1.1878031e-07 -329.77188 0 277600 -329.77188 -329.77188 1.4466168e-09 9.1002172e-09 4.2499848e-09 -9.0103516e-09 -329.77188 0 277619 -329.77188 -329.77188 -7.7376381e-09 -1.5065318e-08 7.1290254e-09 -1.5276622e-08 -329.77188 0 Loop time of 0.856687 on 1 procs for 787 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 = -329.769492761 -329.771879024 -329.771879024 Force two-norm initial, final = 0.779755 3.03493e-11 Force max component initial, final = 0.751629 1.89731e-11 Final line search alpha, max atom move = 1 1.89731e-11 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71018 | 0.71018 | 0.71018 | 0.0 | 82.90 Neigh | 0.046856 | 0.046856 | 0.046856 | 0.0 | 5.47 Comm | 0.018823 | 0.018823 | 0.018823 | 0.0 | 2.20 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.02 Modify | 0.00070763 | 0.00070763 | 0.00070763 | 0.0 | 0.08 Other | | 0.07995 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 77 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 : 277619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277619 -329.82236 -329.82236 -241.34966 49.088702 -25.038905 -748.09878 -329.82236 0 277700 -329.82608 -329.82608 -2.6040467 -20.760422 9.9836043 2.9646775 -329.82608 0 277800 -329.82609 -329.82609 5.521039 2.7047899 9.2484289 4.6098983 -329.82609 0 277900 -329.82609 -329.82609 -0.43143359 -0.26362723 -1.1721952 0.14152164 -329.82609 0 278000 -329.82609 -329.82609 0.48894131 0.17303577 1.0619946 0.23179351 -329.82609 0 278100 -329.82609 -329.82609 0.012618537 0.011110042 0.011086975 0.015658594 -329.82609 0 278200 -329.82609 -329.82609 0.0070686922 0.0097943924 0.0086533357 0.0027583485 -329.82609 0 278300 -329.82609 -329.82609 0.0001603639 5.54509e-05 0.00036580089 5.9839912e-05 -329.82609 0 278333 -329.82609 -329.82609 -3.3669338e-05 -0.00011329111 -0.0001223026 0.0001345857 -329.82609 0 Loop time of 0.928295 on 1 procs for 714 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 = -329.822362704 -329.826094743 -329.826094743 Force two-norm initial, final = 0.961932 2.91333e-07 Force max component initial, final = 0.928871 1.67125e-07 Final line search alpha, max atom move = 1 1.67125e-07 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77222 | 0.77222 | 0.77222 | 0.0 | 83.19 Neigh | 0.025436 | 0.025436 | 0.025436 | 0.0 | 2.74 Comm | 0.033714 | 0.033714 | 0.033714 | 0.0 | 3.63 Output | 0.00011754 | 0.00011754 | 0.00011754 | 0.0 | 0.01 Modify | 0.00070882 | 0.00070882 | 0.00070882 | 0.0 | 0.08 Other | | 0.0961 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 72 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 278333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278333 -329.88587 -329.88587 -297.32176 30.726477 -37.77156 -884.9202 -329.88587 0 278400 -329.89114 -329.89114 5.9814093 -6.5712874 7.3012635 17.214252 -329.89114 0 278500 -329.89123 -329.89123 -0.24829294 -0.49646829 -0.3612664 0.11285588 -329.89123 0 278600 -329.89123 -329.89123 -0.13945563 0.20981439 -0.43944141 -0.18873989 -329.89123 0 278700 -329.89123 -329.89123 -0.00047407083 -0.0020224506 -0.00060098649 0.0012012247 -329.89123 0 278716 -329.89123 -329.89123 0.0073940021 0.0089251189 0.0082978405 0.0049590469 -329.89123 0 Loop time of 0.345121 on 1 procs for 383 steps with 116 atoms 88.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.885870208 -329.891228141 -329.891228141 Force two-norm initial, final = 1.13635 1.63807e-05 Force max component initial, final = 1.0985 1.10746e-05 Final line search alpha, max atom move = 1 1.10746e-05 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26141 | 0.26141 | 0.26141 | 0.0 | 75.75 Neigh | 0.046531 | 0.046531 | 0.046531 | 0.0 | 13.48 Comm | 0.010382 | 0.010382 | 0.010382 | 0.0 | 3.01 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.02 Modify | 0.00034618 | 0.00034618 | 0.00034618 | 0.0 | 0.10 Other | | 0.02638 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 100 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 278716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278716 -329.96016 -329.96016 -341.46654 18.170629 -46.569193 -996.00104 -329.96016 0 278800 -329.96711 -329.96711 -2.618314 9.048057 -31.43147 14.528471 -329.96711 0 278900 -329.96716 -329.96716 1.9623467 -0.21898997 2.8608508 3.2451792 -329.96716 0 279000 -329.96717 -329.96717 1.2021845 1.4172452 1.1098896 1.0794188 -329.96717 0 279100 -329.96717 -329.96717 -0.10230778 -0.060904034 -0.0051728025 -0.2408465 -329.96717 0 279200 -329.96717 -329.96717 -0.094415605 -0.12161755 -0.24190185 0.080272579 -329.96717 0 279300 -329.96717 -329.96717 -0.039422146 -0.063065407 -0.046669134 -0.0085318978 -329.96717 0 279400 -329.96717 -329.96717 -0.035898977 -0.022896644 -0.029154032 -0.055646254 -329.96717 0 279500 -329.96717 -329.96717 -0.0015660613 0.010353311 -0.0012634887 -0.013788006 -329.96717 0 279539 -329.96717 -329.96717 0.0010946089 1.2437296e-05 0.0021799166 0.0010914728 -329.96717 0 Loop time of 0.851881 on 1 procs for 823 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 = -329.960159683 -329.967169388 -329.967169388 Force two-norm initial, final = 1.2791 3.92035e-06 Force max component initial, final = 1.23604 2.70445e-06 Final line search alpha, max atom move = 1 2.70445e-06 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67419 | 0.67419 | 0.67419 | 0.0 | 79.14 Neigh | 0.046087 | 0.046087 | 0.046087 | 0.0 | 5.41 Comm | 0.033001 | 0.033001 | 0.033001 | 0.0 | 3.87 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.02 Modify | 0.005692 | 0.005692 | 0.005692 | 0.0 | 0.67 Other | | 0.09274 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 130 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 : 279539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279539 -330.04362 -330.04362 -364.16388 16.176632 -46.966174 -1061.7021 -330.04362 0 279600 -330.05182 -330.05182 -86.744385 -88.571108 -144.39203 -27.270015 -330.05182 0 279700 -330.05195 -330.05195 -1.5782532 -7.2399359 4.1345864 -1.6294101 -330.05195 0 279800 -330.05196 -330.05196 -0.17875866 -0.084717013 -0.11036291 -0.34119605 -330.05196 0 279900 -330.05196 -330.05196 0.053419572 0.46659571 0.22631394 -0.53265093 -330.05196 0 280000 -330.05196 -330.05196 0.00043570568 0.0023746828 -0.0024759818 0.001408416 -330.05196 0 280100 -330.05196 -330.05196 -1.554281e-06 -1.4866736e-06 -1.1072592e-06 -2.0689101e-06 -330.05196 0 280200 -330.05196 -330.05196 -8.3174316e-08 -1.1905423e-07 8.2800461e-10 -1.3129673e-07 -330.05196 0 280208 -330.05196 -330.05196 3.0842775e-09 -5.6033347e-09 2.3549024e-08 -8.6928567e-09 -330.05196 0 Loop time of 0.996518 on 1 procs for 669 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 = -330.043624783 -330.051957458 -330.051957458 Force two-norm initial, final = 1.36475 3.86216e-11 Force max component initial, final = 1.31715 2.9206e-11 Final line search alpha, max atom move = 1 2.9206e-11 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70584 | 0.70584 | 0.70584 | 0.0 | 70.83 Neigh | 0.066462 | 0.066462 | 0.066462 | 0.0 | 6.67 Comm | 0.050889 | 0.050889 | 0.050889 | 0.0 | 5.11 Output | 0.00013351 | 0.00013351 | 0.00013351 | 0.0 | 0.01 Modify | 0.016796 | 0.016796 | 0.016796 | 0.0 | 1.69 Other | | 0.1564 | | | 15.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14703 Ave neighs/atom = 126.75 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 : 280208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280208 -330.1324 -330.1324 -370.95277 6.0332039 -41.686899 -1077.2046 -330.1324 0 280300 -330.14144 -330.14144 -6.7647964 -6.5005249 4.5746389 -18.368503 -330.14144 0 280400 -330.14151 -330.14151 5.3405539 0.5461128 8.4726756 7.0028734 -330.14151 0 280500 -330.14151 -330.14151 0.54085728 0.54351978 -0.1065915 1.1856436 -330.14151 0 280600 -330.14151 -330.14151 -0.0018308199 -0.068739257 0.34871513 -0.28546833 -330.14151 0 280700 -330.14151 -330.14151 -0.010144745 0.30391407 -0.40572038 0.071372077 -330.14151 0 280800 -330.14151 -330.14151 -0.027122245 -0.1638958 -0.14840611 0.23093518 -330.14151 0 280900 -330.14151 -330.14151 0.032048915 0.063133703 0.097580762 -0.064567721 -330.14151 0 281000 -330.14151 -330.14151 -0.0012933915 -0.0012154164 -0.0013773047 -0.0012874535 -330.14151 0 281016 -330.14151 -330.14151 -0.00035556432 -0.00065935394 -0.0036686647 0.0032613257 -330.14151 0 Loop time of 0.761723 on 1 procs for 808 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 = -330.132399258 -330.141513184 -330.141513184 Force two-norm initial, final = 1.38661 6.23691e-06 Force max component initial, final = 1.33594 4.54849e-06 Final line search alpha, max atom move = 1 4.54849e-06 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59645 | 0.59645 | 0.59645 | 0.0 | 78.30 Neigh | 0.044694 | 0.044694 | 0.044694 | 0.0 | 5.87 Comm | 0.021865 | 0.021865 | 0.021865 | 0.0 | 2.87 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00081468 | 0.00081468 | 0.00081468 | 0.0 | 0.11 Other | | 0.09776 | | | 12.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 109 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 : 281016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281016 -330.22104 -330.22104 -367.99582 -26.614348 -33.360981 -1044.0121 -330.22104 0 281100 -330.23016 -330.23016 -25.591628 -40.752871 -11.431226 -24.590785 -330.23016 0 281200 -330.23025 -330.23025 3.2081949 3.4857412 1.6187152 4.5201284 -330.23025 0 281300 -330.23025 -330.23025 1.7798723 2.1485358 0.79600318 2.395078 -330.23025 0 281400 -330.23025 -330.23025 0.026971023 -0.0085783618 0.09433855 -0.0048471174 -330.23025 0 281500 -330.23025 -330.23025 0.37811547 0.54045347 0.30689371 0.28699923 -330.23025 0 281567 -330.23025 -330.23025 -0.059582401 -0.02058433 -0.057407706 -0.10075517 -330.23025 0 Loop time of 0.471616 on 1 procs for 551 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 = -330.221043068 -330.23025155 -330.23025155 Force two-norm initial, final = 1.34645 0.000179947 Force max component initial, final = 1.29436 0.000124945 Final line search alpha, max atom move = 1 0.000124945 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36607 | 0.36607 | 0.36607 | 0.0 | 77.62 Neigh | 0.047886 | 0.047886 | 0.047886 | 0.0 | 10.15 Comm | 0.015483 | 0.015483 | 0.015483 | 0.0 | 3.28 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.02 Modify | 0.00052738 | 0.00052738 | 0.00052738 | 0.0 | 0.11 Other | | 0.04155 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 122 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 281567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281567 -330.30311 -330.30311 -348.02913 -74.158065 -18.435911 -951.49343 -330.30311 0 281600 -330.31112 -330.31112 -2.221784 12.464973 -20.182275 1.0519506 -330.31112 0 281700 -330.31143 -330.31143 9.9008623 4.6693035 16.064013 8.9692705 -330.31143 0 281800 -330.31144 -330.31144 0.50153992 0.14155783 1.4471068 -0.084044885 -330.31144 0 281900 -330.31144 -330.31144 0.76499272 0.93081209 1.5433232 -0.17915712 -330.31144 0 282000 -330.31144 -330.31144 0.083054946 0.063086834 0.045369721 0.14070828 -330.31144 0 282100 -330.31144 -330.31144 0.00065220498 -0.0022597907 0.00010750347 0.0041089021 -330.31144 0 282183 -330.31144 -330.31144 -0.00041670442 0.0028348678 -0.0013738304 -0.0027111507 -330.31144 0 Loop time of 0.5075 on 1 procs for 616 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.303108671 -330.31143736 -330.31143736 Force two-norm initial, final = 1.23181 5.41524e-06 Force max component initial, final = 1.17928 3.51178e-06 Final line search alpha, max atom move = 1 3.51178e-06 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41311 | 0.41311 | 0.41311 | 0.0 | 81.40 Neigh | 0.028247 | 0.028247 | 0.028247 | 0.0 | 5.57 Comm | 0.016484 | 0.016484 | 0.016484 | 0.0 | 3.25 Output | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.02 Modify | 0.00067115 | 0.00067115 | 0.00067115 | 0.0 | 0.13 Other | | 0.04888 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14769 ave 14769 max 14769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14769 Ave neighs/atom = 127.319 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 : 282183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282183 -330.37112 -330.37112 -291.64836 -114.51257 10.38959 -770.82211 -330.37112 0 282200 -330.37661 -330.37661 -68.880878 98.537464 -230.34625 -74.833845 -330.37661 0 282300 -330.37723 -330.37723 2.4957752 -0.057306424 6.9321015 0.61253058 -330.37723 0 282400 -330.37725 -330.37725 -0.31860994 -0.28385772 -0.073704996 -0.59826712 -330.37725 0 282500 -330.37725 -330.37725 0.079349199 0.44129785 -0.63315919 0.42990893 -330.37725 0 282600 -330.37725 -330.37725 0.0037061204 -0.057674483 0.065402704 0.0033901398 -330.37725 0 282700 -330.37725 -330.37725 0.0055430209 -0.0015615473 0.0035381901 0.01465242 -330.37725 0 282800 -330.37725 -330.37725 -0.00076669969 -0.0015126634 -0.00096590715 0.00017847147 -330.37725 0 282900 -330.37725 -330.37725 -8.2781603e-08 -1.4909141e-05 1.3701696e-05 9.591e-07 -330.37725 0 283000 -330.37725 -330.37725 -8.3319692e-08 -1.7713618e-07 1.180691e-07 -1.9089199e-07 -330.37725 0 283050 -330.37725 -330.37725 -3.9620152e-09 -2.936647e-09 -9.7791325e-10 -7.9714852e-09 -330.37725 0 Loop time of 0.778444 on 1 procs for 867 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 = -330.371123584 -330.377251196 -330.377251196 Force two-norm initial, final = 1.00664 1.2196e-11 Force max component initial, final = 0.955074 9.87902e-12 Final line search alpha, max atom move = 1 9.87902e-12 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63097 | 0.63097 | 0.63097 | 0.0 | 81.05 Neigh | 0.039267 | 0.039267 | 0.039267 | 0.0 | 5.04 Comm | 0.037139 | 0.037139 | 0.037139 | 0.0 | 4.77 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.02 Modify | 0.0009141 | 0.0009141 | 0.0009141 | 0.0 | 0.12 Other | | 0.06999 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 106 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 283050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283050 -330.41741 -330.41741 -182.89314 -126.55534 53.587724 -475.71181 -330.41741 0 283100 -330.42006 -330.42006 -4.101977 -7.9645012 -0.67061645 -3.6708132 -330.42006 0 283200 -330.42017 -330.42017 -0.20200196 -0.03632049 0.15473264 -0.72441802 -330.42017 0 283300 -330.42017 -330.42017 -0.24019612 0.027605181 -0.60673999 -0.14145354 -330.42017 0 283400 -330.42017 -330.42017 -0.00084721424 0.0026642592 0.0013645191 -0.0065704211 -330.42017 0 283500 -330.42017 -330.42017 0.0025797089 0.0014591876 0.0040794896 0.0022004496 -330.42017 0 283600 -330.42017 -330.42017 4.5653315e-06 1.4265923e-05 -3.6431025e-05 3.5861096e-05 -330.42017 0 283700 -330.42017 -330.42017 5.9333863e-09 -2.267512e-08 1.8454149e-08 2.202113e-08 -330.42017 0 283800 -330.42017 -330.42017 1.8423282e-10 -3.3430502e-09 -2.6687276e-09 6.5644763e-09 -330.42017 0 283808 -330.42017 -330.42017 6.6335711e-10 2.0980332e-09 4.1386272e-09 -4.2465891e-09 -330.42017 0 Loop time of 0.860921 on 1 procs for 758 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 = -330.417411482 -330.420167144 -330.420167144 Force two-norm initial, final = 0.639843 1.00028e-11 Force max component initial, final = 0.589269 5.26108e-12 Final line search alpha, max atom move = 1 5.26108e-12 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7581 | 0.7581 | 0.7581 | 0.0 | 88.06 Neigh | 0.025444 | 0.025444 | 0.025444 | 0.0 | 2.96 Comm | 0.018827 | 0.018827 | 0.018827 | 0.0 | 2.19 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00076866 | 0.00076866 | 0.00076866 | 0.0 | 0.09 Other | | 0.05764 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 283808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283808 -330.43684 -330.43684 -32.798974 -111.73739 107.67955 -94.339086 -330.43684 0 283900 -330.43712 -330.43712 -3.2117114 -5.8406626 -2.9670906 -0.82738114 -330.43712 0 284000 -330.43713 -330.43713 -5.415827 -7.6717653 -5.5052393 -3.0704763 -330.43713 0 284100 -330.43713 -330.43713 0.48668727 0.65002198 1.5717614 -0.76172157 -330.43713 0 284200 -330.43713 -330.43713 0.11481246 0.31188747 0.13651557 -0.10396567 -330.43713 0 284300 -330.43713 -330.43713 0.016939247 0.044574364 -0.0024068343 0.0086502103 -330.43713 0 284396 -330.43713 -330.43713 0.00010962929 -0.00022217652 0.00039726663 0.00015379776 -330.43713 0 Loop time of 0.745528 on 1 procs for 588 steps with 116 atoms 61.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.436840118 -330.437128527 -330.437128527 Force two-norm initial, final = 0.232483 5.99279e-07 Force max component initial, final = 0.138385 4.91914e-07 Final line search alpha, max atom move = 1 4.91914e-07 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63636 | 0.63636 | 0.63636 | 0.0 | 85.36 Neigh | 0.028483 | 0.028483 | 0.028483 | 0.0 | 3.82 Comm | 0.014528 | 0.014528 | 0.014528 | 0.0 | 1.95 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00059557 | 0.00059557 | 0.00059557 | 0.0 | 0.08 Other | | 0.06545 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14786 ave 14786 max 14786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14786 Ave neighs/atom = 127.466 Neighbor list builds = 44 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 284396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284396 -330.42842 -330.42842 120.75995 -108.74571 173.08656 297.939 -330.42842 0 284400 -330.42857 -330.42857 -89.630356 -172.44724 -195.29487 98.85104 -330.42857 0 284500 -330.42926 -330.42926 1.9429835 2.4933718 -0.9374701 4.2730486 -330.42926 0 284600 -330.42927 -330.42927 -0.79118352 1.7848695 -2.2919229 -1.8664972 -330.42927 0 284700 -330.42927 -330.42927 -0.27602259 -0.15019515 0.047678432 -0.72555106 -330.42927 0 284800 -330.42927 -330.42927 0.13682379 0.048090823 0.029337576 0.33304297 -330.42927 0 284900 -330.42927 -330.42927 0.010405904 0.0011392289 0.011088383 0.018990099 -330.42927 0 284949 -330.42927 -330.42927 -0.024977122 -0.077615205 -0.046289042 0.048972881 -330.42927 0 Loop time of 0.514549 on 1 procs for 553 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 = -330.428418714 -330.429266015 -330.429266015 Force two-norm initial, final = 0.461547 0.00013256 Force max component initial, final = 0.368981 9.61539e-05 Final line search alpha, max atom move = 1 9.61539e-05 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42424 | 0.42424 | 0.42424 | 0.0 | 82.45 Neigh | 0.022913 | 0.022913 | 0.022913 | 0.0 | 4.45 Comm | 0.023209 | 0.023209 | 0.023209 | 0.0 | 4.51 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00058937 | 0.00058937 | 0.00058937 | 0.0 | 0.11 Other | | 0.04349 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 284949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284949 -330.3983 -330.3983 206.7068 -129.87279 207.2814 542.7118 -330.3983 0 285000 -330.40065 -330.40065 4.6163902 -4.1359716 8.0018703 9.9832718 -330.40065 0 285100 -330.40069 -330.40069 -0.76150229 -1.0233128 -1.1828983 -0.078295842 -330.40069 0 285200 -330.40069 -330.40069 -1.8641926 -3.0788233 -1.5412812 -0.9724732 -330.40069 0 285300 -330.40069 -330.40069 -0.84243659 -0.46253159 -1.2002152 -0.86456294 -330.40069 0 285400 -330.40069 -330.40069 0.075643859 0.086670217 0.083085562 0.057175798 -330.40069 0 285452 -330.40069 -330.40069 0.025689326 0.0096269032 0.016248787 0.051192288 -330.40069 0 Loop time of 0.44761 on 1 procs for 503 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 = -330.398304689 -330.400693112 -330.400693112 Force two-norm initial, final = 0.763904 0.000115259 Force max component initial, final = 0.672179 6.33957e-05 Final line search alpha, max atom move = 1 6.33957e-05 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35137 | 0.35137 | 0.35137 | 0.0 | 78.50 Neigh | 0.041076 | 0.041076 | 0.041076 | 0.0 | 9.18 Comm | 0.0138 | 0.0138 | 0.0138 | 0.0 | 3.08 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00050402 | 0.00050402 | 0.00050402 | 0.0 | 0.11 Other | | 0.04076 | | | 9.11 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: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 285452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285452 -330.35637 -330.35637 193.51081 47.030913 0.31110555 533.19041 -330.35637 0 285500 -330.35855 -330.35855 -4.0531506 14.344726 -24.326245 -2.1779318 -330.35855 0 285600 -330.3586 -330.3586 0.014742391 -0.21534302 -0.25294372 0.51251391 -330.3586 0 285700 -330.3586 -330.3586 -0.55445131 -0.2418909 -0.80329564 -0.6181674 -330.3586 0 285800 -330.3586 -330.3586 0.047863604 0.091384024 0.12651311 -0.074306319 -330.3586 0 285900 -330.3586 -330.3586 -0.0019077471 -0.0027101203 -0.0030997262 8.6605319e-05 -330.3586 0 285986 -330.3586 -330.3586 0.00013303643 0.0001184704 0.00015530526 0.00012533364 -330.3586 0 Loop time of 0.531357 on 1 procs for 534 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 = -330.356369207 -330.358602496 -330.358602496 Force two-norm initial, final = 0.691957 2.88427e-07 Force max component initial, final = 0.660479 1.92425e-07 Final line search alpha, max atom move = 1 1.92425e-07 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.445 | 0.445 | 0.445 | 0.0 | 83.75 Neigh | 0.029757 | 0.029757 | 0.029757 | 0.0 | 5.60 Comm | 0.014755 | 0.014755 | 0.014755 | 0.0 | 2.78 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00053477 | 0.00053477 | 0.00053477 | 0.0 | 0.10 Other | | 0.04123 | | | 7.76 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: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 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 : 285986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285986 -330.30664 -330.30664 259.24531 -137.76477 189.40708 726.09362 -330.30664 0 286000 -330.31012 -330.31012 -8.0016517 -6.9300722 -35.296948 18.222065 -330.31012 0 286100 -330.31053 -330.31053 -1.2208409 -8.5234671 -1.0227752 5.8837198 -330.31053 0 286200 -330.31053 -330.31053 -0.9588703 -1.1253863 -0.58364825 -1.1675764 -330.31053 0 286300 -330.31053 -330.31053 0.0046684943 -0.010449716 0.022255558 0.0021996409 -330.31053 0 286400 -330.31053 -330.31053 5.5900204e-05 0.0014433368 -0.00022503108 -0.0010506051 -330.31053 0 286500 -330.31053 -330.31053 -4.2080408e-09 2.603299e-07 4.3136031e-08 -3.1609005e-07 -330.31053 0 286600 -330.31053 -330.31053 -2.9167761e-09 -1.1254589e-08 5.9368225e-09 -3.4325615e-09 -330.31053 0 286651 -330.31053 -330.31053 3.2364304e-09 5.7734781e-09 2.8522015e-09 1.0836118e-09 -330.31053 0 Loop time of 0.618624 on 1 procs for 665 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 = -330.306636698 -330.310533476 -330.310533476 Force two-norm initial, final = 0.981454 9.4982e-12 Force max component initial, final = 0.899551 7.15604e-12 Final line search alpha, max atom move = 1 7.15604e-12 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51313 | 0.51313 | 0.51313 | 0.0 | 82.95 Neigh | 0.03733 | 0.03733 | 0.03733 | 0.0 | 6.03 Comm | 0.01665 | 0.01665 | 0.01665 | 0.0 | 2.69 Output | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.02 Modify | 0.00064301 | 0.00064301 | 0.00064301 | 0.0 | 0.10 Other | | 0.05074 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14796 ave 14796 max 14796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14796 Ave neighs/atom = 127.552 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 : 286651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286651 -330.25354 -330.25354 256.05498 -142.11205 177.91337 732.36362 -330.25354 0 286700 -330.2573 -330.2573 -13.244851 -14.734576 -23.73274 -1.2672369 -330.2573 0 286800 -330.25738 -330.25738 -4.8696911 3.3407718 -10.167948 -7.7818972 -330.25738 0 286900 -330.25739 -330.25739 0.17721024 0.31259376 0.30455294 -0.085515992 -330.25739 0 287000 -330.25739 -330.25739 0.12649876 0.23218231 0.22609883 -0.078784868 -330.25739 0 287035 -330.25739 -330.25739 -0.097157407 -0.10100969 -0.1363491 -0.05411343 -330.25739 0 Loop time of 0.307213 on 1 procs for 384 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 = -330.253543386 -330.257385597 -330.257385597 Force two-norm initial, final = 0.986462 0.000242961 Force max component initial, final = 0.907474 0.000168963 Final line search alpha, max atom move = 1 0.000168963 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24018 | 0.24018 | 0.24018 | 0.0 | 78.18 Neigh | 0.028675 | 0.028675 | 0.028675 | 0.0 | 9.33 Comm | 0.010431 | 0.010431 | 0.010431 | 0.0 | 3.40 Output | 0.00010157 | 0.00010157 | 0.00010157 | 0.0 | 0.03 Modify | 0.00035548 | 0.00035548 | 0.00035548 | 0.0 | 0.12 Other | | 0.02747 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14776 ave 14776 max 14776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14776 Ave neighs/atom = 127.379 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 : 287035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287035 -330.20127 -330.20127 240.27806 -125.24762 159.07551 687.00629 -330.20127 0 287100 -330.20453 -330.20453 -2.396911 -2.2557945 0.26878348 -5.2037219 -330.20453 0 287200 -330.20457 -330.20457 -1.4706244 -1.5658296 -0.79078969 -2.0552539 -330.20457 0 287300 -330.20457 -330.20457 -1.135061 -0.77388903 -1.1907004 -1.4405937 -330.20457 0 287400 -330.20457 -330.20457 -3.2161245 -2.6574742 -2.5197733 -4.471126 -330.20457 0 287500 -330.20457 -330.20457 -0.025471328 -0.037700314 -0.051540396 0.012826725 -330.20457 0 287600 -330.20457 -330.20457 -0.0005197061 -0.00068621508 -0.00066722927 -0.00020567395 -330.20457 0 287700 -330.20457 -330.20457 -3.4666899e-06 -2.3218867e-06 -6.1314235e-06 -1.9467596e-06 -330.20457 0 287800 -330.20457 -330.20457 1.6163092e-08 1.4129595e-08 1.6584482e-08 1.7775199e-08 -330.20457 0 287803 -330.20457 -330.20457 6.5444023e-09 8.7707715e-09 3.3092405e-09 7.5531948e-09 -330.20457 0 Loop time of 0.770538 on 1 procs for 768 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 = -330.201266783 -330.204571002 -330.204571002 Force two-norm initial, final = 0.921094 2.06829e-11 Force max component initial, final = 0.851419 1.08739e-11 Final line search alpha, max atom move = 1 1.08739e-11 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63557 | 0.63557 | 0.63557 | 0.0 | 82.48 Neigh | 0.024691 | 0.024691 | 0.024691 | 0.0 | 3.20 Comm | 0.034916 | 0.034916 | 0.034916 | 0.0 | 4.53 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.02 Modify | 0.0007565 | 0.0007565 | 0.0007565 | 0.0 | 0.10 Other | | 0.07444 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 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 : 287803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287803 -330.15383 -330.15383 217.17068 -89.918805 136.48292 604.94792 -330.15383 0 287900 -330.15635 -330.15635 -4.2154196 -11.314487 2.3091539 -3.6409254 -330.15635 0 288000 -330.15635 -330.15635 -0.32644871 0.12019887 -1.4905963 0.39105129 -330.15635 0 288100 -330.15635 -330.15635 -0.55227892 -0.99519147 -0.073965898 -0.58767939 -330.15635 0 288200 -330.15635 -330.15635 -0.21024308 -0.43771609 -0.64604577 0.4530326 -330.15635 0 288300 -330.15635 -330.15635 -0.010428892 0.070190399 -0.006813647 -0.094663429 -330.15635 0 288400 -330.15635 -330.15635 -0.015497195 0.00044964217 -0.0091837415 -0.037757487 -330.15635 0 288500 -330.15635 -330.15635 -0.0096799109 -0.025089935 0.033216947 -0.037166744 -330.15635 0 288600 -330.15635 -330.15635 -5.0678087e-05 -0.00016693101 -0.00014333721 0.00015823396 -330.15635 0 288695 -330.15635 -330.15635 4.0618385e-07 3.349032e-07 4.5621691e-07 4.2743145e-07 -330.15635 0 Loop time of 0.999413 on 1 procs for 892 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 = -330.153829152 -330.156352914 -330.156352914 Force two-norm initial, final = 0.805934 1.30078e-09 Force max component initial, final = 0.749848 5.65556e-10 Final line search alpha, max atom move = 1 5.65556e-10 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85112 | 0.85112 | 0.85112 | 0.0 | 85.16 Neigh | 0.02349 | 0.02349 | 0.02349 | 0.0 | 2.35 Comm | 0.022602 | 0.022602 | 0.022602 | 0.0 | 2.26 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.02 Modify | 0.00095081 | 0.00095081 | 0.00095081 | 0.0 | 0.10 Other | | 0.1011 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14743 ave 14743 max 14743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14743 Ave neighs/atom = 127.095 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 288695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288695 -330.11415 -330.11415 184.9963 -50.197004 109.48861 495.69728 -330.11415 0 288700 -330.11528 -330.11528 -131.49845 -72.050349 -281.14983 -41.295169 -330.11528 0 288800 -330.11583 -330.11583 6.8578998 5.7932348 21.026644 -6.246179 -330.11583 0 288900 -330.11583 -330.11583 1.2176275 2.183468 0.15073865 1.3186759 -330.11583 0 289000 -330.11583 -330.11583 0.29600781 -0.64146203 0.93138511 0.59810035 -330.11583 0 289100 -330.11583 -330.11583 0.033069432 0.062678973 0.61772393 -0.58119461 -330.11583 0 289200 -330.11583 -330.11583 0.0028808332 0.013159877 -0.012851661 0.008334284 -330.11583 0 289300 -330.11583 -330.11583 0.0014539786 0.00029565104 0.0073573583 -0.0032910737 -330.11583 0 289301 -330.11583 -330.11583 -0.01249958 -0.013512709 -0.0071896512 -0.01679638 -330.11583 0 Loop time of 0.806116 on 1 procs for 606 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 = -330.114151648 -330.115834574 -330.115834574 Force two-norm initial, final = 0.656174 2.82094e-05 Force max component initial, final = 0.614526 2.08214e-05 Final line search alpha, max atom move = 1 2.08214e-05 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61223 | 0.61223 | 0.61223 | 0.0 | 75.95 Neigh | 0.062145 | 0.062145 | 0.062145 | 0.0 | 7.71 Comm | 0.05515 | 0.05515 | 0.05515 | 0.0 | 6.84 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.00057411 | 0.00057411 | 0.00057411 | 0.0 | 0.07 Other | | 0.07588 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 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 : 289301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289301 -330.08405 -330.08405 142.86177 -17.349521 78.371415 367.5634 -330.08405 0 289400 -330.08497 -330.08497 2.5919152 1.2326609 2.7710231 3.7720614 -330.08497 0 289500 -330.08498 -330.08498 0.1570788 0.1717636 0.11819878 0.18127403 -330.08498 0 289600 -330.08498 -330.08498 0.0003191692 -9.4090651e-05 0.0017380684 -0.0006864702 -330.08498 0 289700 -330.08498 -330.08498 -0.0022749634 -0.0022216149 -0.0021783982 -0.0024248771 -330.08498 0 289800 -330.08498 -330.08498 -7.3899744e-08 -8.7638247e-08 -6.7246999e-08 -6.6813985e-08 -330.08498 0 289877 -330.08498 -330.08498 -3.1488081e-09 -2.2807878e-09 -2.1938359e-09 -4.9718006e-09 -330.08498 0 Loop time of 0.449587 on 1 procs for 576 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.084050043 -330.084975737 -330.084975737 Force two-norm initial, final = 0.48398 8.94404e-12 Force max component initial, final = 0.45574 6.16429e-12 Final line search alpha, max atom move = 1 6.16429e-12 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36692 | 0.36692 | 0.36692 | 0.0 | 81.61 Neigh | 0.025879 | 0.025879 | 0.025879 | 0.0 | 5.76 Comm | 0.0143 | 0.0143 | 0.0143 | 0.0 | 3.18 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00056982 | 0.00056982 | 0.00056982 | 0.0 | 0.13 Other | | 0.04183 | | | 9.30 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: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 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 : 289877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289877 -330.06464 -330.06464 92.677238 4.0423998 45.887923 228.10139 -330.06464 0 289900 -330.06499 -330.06499 -1.4139585 -5.4373083 2.2182617 -1.0228289 -330.06499 0 290000 -330.065 -330.065 -0.33651779 1.9690412 -2.2447521 -0.73384246 -330.065 0 290100 -330.065 -330.065 -0.46259295 -0.84297881 -0.018262079 -0.52653796 -330.065 0 290200 -330.065 -330.065 -0.036313363 -0.023977243 -0.066532711 -0.018430135 -330.065 0 290300 -330.065 -330.065 0.06755014 0.094370322 0.050546557 0.05773354 -330.065 0 290400 -330.065 -330.065 -3.0578052e-05 -0.00012074753 -6.2506105e-05 9.1519478e-05 -330.065 0 290459 -330.065 -330.065 0.00013733419 0.00010630907 0.00018153564 0.00012415786 -330.065 0 Loop time of 0.434399 on 1 procs for 582 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.064642416 -330.065002382 -330.065002382 Force two-norm initial, final = 0.299333 3.1081e-07 Force max component initial, final = 0.282854 2.2513e-07 Final line search alpha, max atom move = 1 2.2513e-07 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36292 | 0.36292 | 0.36292 | 0.0 | 83.55 Neigh | 0.01614 | 0.01614 | 0.01614 | 0.0 | 3.72 Comm | 0.013798 | 0.013798 | 0.013798 | 0.0 | 3.18 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00055504 | 0.00055504 | 0.00055504 | 0.0 | 0.13 Other | | 0.04088 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 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 : 290459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290459 -330.05663 -330.05663 32.869326 4.1526324 13.904071 80.551274 -330.05663 0 290500 -330.05668 -330.05668 1.4804009 0.10154412 3.1204119 1.2192468 -330.05668 0 290600 -330.05668 -330.05668 0.0093900279 0.057848926 -0.15504379 0.12536495 -330.05668 0 290700 -330.05668 -330.05668 0.042311371 0.25831143 0.053533275 -0.18491059 -330.05668 0 290800 -330.05668 -330.05668 -0.10968428 -0.17147291 -0.090766473 -0.066813454 -330.05668 0 290900 -330.05668 -330.05668 0.00064437316 0.019772763 -0.0014528975 -0.016386746 -330.05668 0 291000 -330.05668 -330.05668 2.0538677e-05 5.8391974e-05 -7.4930702e-06 1.0717127e-05 -330.05668 0 291055 -330.05668 -330.05668 0.00043021065 0.00040288518 0.00035668692 0.00053105984 -330.05668 0 Loop time of 0.462225 on 1 procs for 596 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 = -330.056631744 -330.056683832 -330.056683832 Force two-norm initial, final = 0.105743 9.38832e-07 Force max component initial, final = 0.099894 6.58579e-07 Final line search alpha, max atom move = 1 6.58579e-07 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40128 | 0.40128 | 0.40128 | 0.0 | 86.82 Neigh | 0.0071146 | 0.0071146 | 0.0071146 | 0.0 | 1.54 Comm | 0.012671 | 0.012671 | 0.012671 | 0.0 | 2.74 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.03 Modify | 0.00054193 | 0.00054193 | 0.00054193 | 0.0 | 0.12 Other | | 0.0405 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 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 : 291055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291055 -330.06023 -330.06023 -32.112944 -9.6433622 -17.410487 -69.284984 -330.06023 0 291100 -330.06028 -330.06028 1.2067515 1.2520727 -0.42318122 2.791363 -330.06028 0 291200 -330.06028 -330.06028 -0.043881983 0.056541224 -0.13824711 -0.049940059 -330.06028 0 291300 -330.06028 -330.06028 -0.00016672566 -0.0038655138 0.00092182743 0.0024435094 -330.06028 0 291400 -330.06028 -330.06028 0.0055700303 0.0039822866 0.0062935415 0.0064342627 -330.06028 0 291483 -330.06028 -330.06028 -1.4057062e-05 -1.3725649e-05 -1.4160193e-05 -1.4285343e-05 -330.06028 0 Loop time of 0.30691 on 1 procs for 428 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 = -330.060226099 -330.060278777 -330.060278777 Force two-norm initial, final = 0.0946497 3.02827e-08 Force max component initial, final = 0.0859247 1.77161e-08 Final line search alpha, max atom move = 1 1.77161e-08 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26357 | 0.26357 | 0.26357 | 0.0 | 85.88 Neigh | 0.0050681 | 0.0050681 | 0.0050681 | 0.0 | 1.65 Comm | 0.0090227 | 0.0090227 | 0.0090227 | 0.0 | 2.94 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.02 Modify | 0.00036454 | 0.00036454 | 0.00036454 | 0.0 | 0.12 Other | | 0.02882 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 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 : 291483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291483 -330.07519 -330.07519 -90.093579 -9.9273019 -48.164243 -212.18919 -330.07519 0 291500 -330.07552 -330.07552 -25.485116 -16.385415 -28.065908 -32.004026 -330.07552 0 291600 -330.07555 -330.07555 -1.770004 -0.16069897 -1.1759375 -3.9733755 -330.07555 0 291700 -330.07555 -330.07555 -1.1141479 -1.3394021 -0.17010507 -1.8329366 -330.07555 0 291800 -330.07555 -330.07555 -0.63558882 -0.58340706 -0.34139084 -0.98196856 -330.07555 0 291900 -330.07555 -330.07555 0.025036114 -0.014426911 0.17644245 -0.086907195 -330.07555 0 292000 -330.07555 -330.07555 0.004255687 0.006743071 0.0071978526 -0.0011738625 -330.07555 0 292100 -330.07555 -330.07555 -0.00019782997 0.00077965599 3.3146698e-05 -0.0014062926 -330.07555 0 292200 -330.07555 -330.07555 5.1680043e-08 1.0338526e-08 7.5014224e-08 6.9687379e-08 -330.07555 0 292300 -330.07555 -330.07555 -2.3171354e-09 1.5170809e-08 2.3235328e-08 -4.5357544e-08 -330.07555 0 292346 -330.07555 -330.07555 7.0644558e-09 2.1626356e-09 9.4587777e-09 9.571954e-09 -330.07555 0 Loop time of 0.840304 on 1 procs for 863 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 = -330.075191584 -330.075549244 -330.075549244 Force two-norm initial, final = 0.281397 1.79514e-11 Force max component initial, final = 0.263142 1.18705e-11 Final line search alpha, max atom move = 1 1.18705e-11 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72854 | 0.72854 | 0.72854 | 0.0 | 86.70 Neigh | 0.012412 | 0.012412 | 0.012412 | 0.0 | 1.48 Comm | 0.019415 | 0.019415 | 0.019415 | 0.0 | 2.31 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.02 Modify | 0.00078702 | 0.00078702 | 0.00078702 | 0.0 | 0.09 Other | | 0.07898 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 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 : 292346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292346 -330.10091 -330.10091 -138.37388 8.5527863 -78.346125 -345.3283 -330.10091 0 292400 -330.10181 -330.10181 8.1235769 -1.1533808 -14.019069 39.543181 -330.10181 0 292500 -330.10183 -330.10183 0.082004576 -0.91949106 -1.5053621 2.6708669 -330.10183 0 292600 -330.10183 -330.10183 0.064506059 0.19785126 0.01156577 -0.01589885 -330.10183 0 292700 -330.10183 -330.10183 6.0471898e-05 -0.00010411186 0.00010400576 0.00018152179 -330.10183 0 292800 -330.10183 -330.10183 3.4710875e-07 -5.1071696e-08 6.315755e-07 4.6082246e-07 -330.10183 0 292900 -330.10183 -330.10183 1.9961348e-09 -4.2749688e-09 6.3130979e-09 3.9502752e-09 -330.10183 0 293000 -330.10183 -330.10183 3.07348e-09 -1.9358328e-09 1.1181848e-08 -2.5575459e-11 -330.10183 0 293014 -330.10183 -330.10183 -1.6617146e-09 -2.539867e-09 -4.8704181e-10 -1.9582351e-09 -330.10183 0 Loop time of 0.562961 on 1 procs for 668 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.100911538 -330.101828412 -330.101828412 Force two-norm initial, final = 0.456453 9.64559e-12 Force max component initial, final = 0.428219 3.14904e-12 Final line search alpha, max atom move = 1 3.14904e-12 Iterations, force evaluations = 668 1335 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46935 | 0.46935 | 0.46935 | 0.0 | 83.37 Neigh | 0.020544 | 0.020544 | 0.020544 | 0.0 | 3.65 Comm | 0.01705 | 0.01705 | 0.01705 | 0.0 | 3.03 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.03 Modify | 0.00072598 | 0.00072598 | 0.00072598 | 0.0 | 0.13 Other | | 0.05515 | | | 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: 14721 ave 14721 max 14721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14721 Ave neighs/atom = 126.905 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 293014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293014 -330.13645 -330.13645 -179.46435 35.973813 -106.30066 -468.06622 -330.13645 0 293100 -330.13811 -330.13811 32.375769 18.234534 42.942367 35.950404 -330.13811 0 293200 -330.13812 -330.13812 0.72887495 1.071558 0.015920643 1.0991462 -330.13812 0 293300 -330.13812 -330.13812 0.58275948 0.43925753 0.83528346 0.47373744 -330.13812 0 293400 -330.13812 -330.13812 0.15686274 0.13932268 0.16354784 0.16771769 -330.13812 0 293500 -330.13812 -330.13812 -0.035220348 -0.032489257 -0.07317574 3.9534092e-06 -330.13812 0 293527 -330.13812 -330.13812 0.010969339 0.0091858248 0.023889879 -0.00016768679 -330.13812 0 Loop time of 0.422267 on 1 procs for 513 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.136451204 -330.138124932 -330.138124932 Force two-norm initial, final = 0.619207 3.23791e-05 Force max component initial, final = 0.58035 2.96169e-05 Final line search alpha, max atom move = 1 2.96169e-05 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34443 | 0.34443 | 0.34443 | 0.0 | 81.57 Neigh | 0.024763 | 0.024763 | 0.024763 | 0.0 | 5.86 Comm | 0.013213 | 0.013213 | 0.013213 | 0.0 | 3.13 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.02 Modify | 0.00050354 | 0.00050354 | 0.00050354 | 0.0 | 0.12 Other | | 0.03927 | | | 9.30 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: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 293527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293527 -330.1803 -330.1803 -211.6871 68.947114 -129.73979 -574.26863 -330.1803 0 293600 -330.18278 -330.18278 -1.6773566 -1.8432361 -2.776701 -0.41213271 -330.18278 0 293700 -330.18283 -330.18283 1.5007356 -1.7110477 1.5601034 4.6531512 -330.18283 0 293800 -330.18283 -330.18283 -0.43413367 -0.16664812 -0.95272785 -0.18302505 -330.18283 0 293900 -330.18283 -330.18283 0.54677719 0.39499936 0.33051812 0.91481409 -330.18283 0 294000 -330.18283 -330.18283 -0.01104211 -0.017391338 0.00025722992 -0.01599222 -330.18283 0 294100 -330.18283 -330.18283 -0.0013645647 0.011954431 -0.0106767 -0.0053714255 -330.18283 0 294200 -330.18283 -330.18283 -0.0018846997 -0.029743788 0.014972293 0.009117396 -330.18283 0 294300 -330.18283 -330.18283 -4.3297302e-05 0.00052982945 -0.00040508589 -0.00025463547 -330.18283 0 294400 -330.18283 -330.18283 -1.2682141e-08 -1.4585759e-07 1.0354545e-07 4.2657193e-09 -330.18283 0 294405 -330.18283 -330.18283 -2.8984622e-06 -3.1870198e-06 -2.6168849e-06 -2.8914818e-06 -330.18283 0 Loop time of 0.753313 on 1 procs for 878 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.18030422 -330.182833706 -330.182833706 Force two-norm initial, final = 0.761451 6.25021e-09 Force max component initial, final = 0.711922 3.94969e-09 Final line search alpha, max atom move = 1 3.94969e-09 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60964 | 0.60964 | 0.60964 | 0.0 | 80.93 Neigh | 0.048198 | 0.048198 | 0.048198 | 0.0 | 6.40 Comm | 0.024014 | 0.024014 | 0.024014 | 0.0 | 3.19 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.02 Modify | 0.00087905 | 0.00087905 | 0.00087905 | 0.0 | 0.12 Other | | 0.07041 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 116 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 294405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294405 -330.22996 -330.22996 -234.52729 99.332076 -149.08892 -653.82501 -330.22996 0 294500 -330.23326 -330.23326 4.5689651 -1.8075691 7.8506397 7.6638247 -330.23326 0 294600 -330.23329 -330.23329 -0.21243975 -0.53439743 -0.076808856 -0.026112967 -330.23329 0 294700 -330.23329 -330.23329 -0.6465427 -0.48991209 -0.71189306 -0.73782294 -330.23329 0 294800 -330.23329 -330.23329 0.0039745944 0.011435132 0.095715358 -0.095226706 -330.23329 0 294900 -330.23329 -330.23329 9.0713396e-07 2.5735516e-05 -3.0709832e-05 7.6957177e-06 -330.23329 0 295000 -330.23329 -330.23329 8.9907404e-08 -3.1407022e-08 1.9072301e-07 1.1040623e-07 -330.23329 0 295007 -330.23329 -330.23329 -8.0404249e-09 3.9255093e-07 4.3315135e-07 -8.4982355e-07 -330.23329 0 Loop time of 0.491831 on 1 procs for 602 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.229956164 -330.233285962 -330.233285962 Force two-norm initial, final = 0.869903 1.28255e-09 Force max component initial, final = 0.810405 1.0535e-09 Final line search alpha, max atom move = 1 1.0535e-09 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3974 | 0.3974 | 0.3974 | 0.0 | 80.80 Neigh | 0.033418 | 0.033418 | 0.033418 | 0.0 | 6.79 Comm | 0.015599 | 0.015599 | 0.015599 | 0.0 | 3.17 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.03 Modify | 0.0005486 | 0.0005486 | 0.0005486 | 0.0 | 0.11 Other | | 0.04474 | | | 9.10 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: 14753 ave 14753 max 14753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14753 Ave neighs/atom = 127.181 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 : 295007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295007 -330.2817 -330.2817 -246.685 116.98366 -165.03338 -692.00528 -330.2817 0 295100 -330.28551 -330.28551 -25.675931 -54.364383 5.9732226 -28.636633 -330.28551 0 295200 -330.28555 -330.28555 0.19269537 1.2119394 0.5438207 -1.1776739 -330.28555 0 295300 -330.28555 -330.28555 0.42516532 1.1198288 0.10010852 0.055558608 -330.28555 0 295400 -330.28556 -330.28556 -0.01470725 0.017459821 0.0055793512 -0.067160922 -330.28556 0 295464 -330.28556 -330.28556 0.011363742 -0.0059191916 0.026869575 0.013140841 -330.28556 0 Loop time of 0.517434 on 1 procs for 457 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 = -330.281704349 -330.285555023 -330.285555023 Force two-norm initial, final = 0.924727 4.25485e-05 Force max component initial, final = 0.857562 3.32938e-05 Final line search alpha, max atom move = 1 3.32938e-05 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38716 | 0.38716 | 0.38716 | 0.0 | 74.82 Neigh | 0.086078 | 0.086078 | 0.086078 | 0.0 | 16.64 Comm | 0.012334 | 0.012334 | 0.012334 | 0.0 | 2.38 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.01 Modify | 0.0004189 | 0.0004189 | 0.0004189 | 0.0 | 0.08 Other | | 0.03138 | | | 6.06 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: 14761 ave 14761 max 14761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14761 Ave neighs/atom = 127.25 Neighbor list builds = 108 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 295464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295464 -330.33038 -330.33038 -241.3171 121.27364 -175.0796 -670.14533 -330.33038 0 295500 -330.334 -330.334 -7.0739691 3.0209767 -10.16137 -14.081514 -330.334 0 295600 -330.33419 -330.33419 2.2962155 2.922199 7.1641633 -3.1977157 -330.33419 0 295700 -330.33419 -330.33419 0.28594485 0.061066759 0.37073477 0.42603303 -330.33419 0 295800 -330.33419 -330.33419 0.28884441 0.46299073 -0.090526868 0.49406936 -330.33419 0 295900 -330.33419 -330.33419 0.02730271 0.077182047 -0.015499841 0.020225923 -330.33419 0 296000 -330.33419 -330.33419 -0.0031142766 -0.012379466 -0.017902636 0.020939272 -330.33419 0 296100 -330.33419 -330.33419 -0.0011416099 -0.014469259 0.0076379347 0.0034064951 -330.33419 0 296155 -330.33419 -330.33419 0.017495224 0.010941179 0.02308648 0.018458013 -330.33419 0 Loop time of 0.674606 on 1 procs for 691 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 = -330.33038154 -330.334192723 -330.334192723 Force two-norm initial, final = 0.902025 3.94349e-05 Force max component initial, final = 0.830304 2.86014e-05 Final line search alpha, max atom move = 1 2.86014e-05 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54307 | 0.54307 | 0.54307 | 0.0 | 80.50 Neigh | 0.03136 | 0.03136 | 0.03136 | 0.0 | 4.65 Comm | 0.016591 | 0.016591 | 0.016591 | 0.0 | 2.46 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.02 Modify | 0.00062871 | 0.00062871 | 0.00062871 | 0.0 | 0.09 Other | | 0.08283 | | | 12.28 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: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 80 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 296155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296155 -330.36912 -330.36912 -208.65297 116.52816 -173.76312 -568.72395 -330.36912 0 296200 -330.37196 -330.37196 -0.28740925 -13.919193 -23.72517 36.782135 -330.37196 0 296300 -330.3721 -330.3721 -8.0319224 9.5235678 -11.36338 -22.255955 -330.3721 0 296400 -330.3721 -330.3721 0.89824687 0.94656192 1.0494425 0.6987362 -330.3721 0 296500 -330.37211 -330.37211 1.1054044 1.1330575 0.42188677 1.7612688 -330.37211 0 296600 -330.37211 -330.37211 -0.088262975 -0.10394254 -0.087607185 -0.073239204 -330.37211 0 296700 -330.37211 -330.37211 -0.034419886 -0.046514607 -0.026222978 -0.030522073 -330.37211 0 296800 -330.37211 -330.37211 -0.023580779 -0.0060236028 -0.033400472 -0.031318262 -330.37211 0 296900 -330.37211 -330.37211 -0.00019672876 -0.00020043635 -0.00025259507 -0.00013715487 -330.37211 0 297000 -330.37211 -330.37211 2.121093e-07 1.2089203e-07 2.9072198e-07 2.2471389e-07 -330.37211 0 297064 -330.37211 -330.37211 1.5497296e-09 -1.7888371e-09 -2.8972134e-09 9.3352392e-09 -330.37211 0 Loop time of 0.667474 on 1 procs for 909 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.369115721 -330.372105559 -330.372105559 Force two-norm initial, final = 0.77752 3.20858e-11 Force max component initial, final = 0.704504 1.1566e-11 Final line search alpha, max atom move = 1 1.1566e-11 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55537 | 0.55537 | 0.55537 | 0.0 | 83.20 Neigh | 0.031415 | 0.031415 | 0.031415 | 0.0 | 4.71 Comm | 0.020366 | 0.020366 | 0.020366 | 0.0 | 3.05 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.02 Modify | 0.00079584 | 0.00079584 | 0.00079584 | 0.0 | 0.12 Other | | 0.05936 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14769 ave 14769 max 14769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14769 Ave neighs/atom = 127.319 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 : 297064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297064 -330.38991 -330.38991 -134.64248 109.96955 -153.09932 -360.79766 -330.38991 0 297100 -330.39122 -330.39122 29.61615 12.858289 56.553639 19.436523 -330.39122 0 297200 -330.39133 -330.39133 3.0526543 0.002716977 11.338634 -2.1833883 -330.39133 0 297300 -330.39134 -330.39134 -0.60861942 -0.97442351 0.66239661 -1.5138314 -330.39134 0 297400 -330.39134 -330.39134 -0.23386213 -0.23647036 -0.39951904 -0.065596996 -330.39134 0 297500 -330.39134 -330.39134 0.00040417793 -0.04630642 0.029651406 0.017867548 -330.39134 0 297598 -330.39134 -330.39134 -0.012670132 -0.010933802 -0.01649861 -0.010577983 -330.39134 0 Loop time of 0.406573 on 1 procs for 534 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.38990551 -330.391337795 -330.391337795 Force two-norm initial, final = 0.521907 2.80772e-05 Force max component initial, final = 0.446858 2.04346e-05 Final line search alpha, max atom move = 1 2.04346e-05 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32826 | 0.32826 | 0.32826 | 0.0 | 80.74 Neigh | 0.029413 | 0.029413 | 0.029413 | 0.0 | 7.23 Comm | 0.012913 | 0.012913 | 0.012913 | 0.0 | 3.18 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00044513 | 0.00044513 | 0.00044513 | 0.0 | 0.11 Other | | 0.03545 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 297598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297598 -330.38561 -330.38561 12.0165 126.40539 -104.95451 14.598619 -330.38561 0 297600 -330.38563 -330.38563 13.609923 6.4685842 22.310877 12.050309 -330.38563 0 297700 -330.38584 -330.38584 -3.6755791 2.905769 -15.275716 1.34321 -330.38584 0 297800 -330.38585 -330.38585 0.70826149 0.89242229 1.4454043 -0.21304214 -330.38585 0 297900 -330.38585 -330.38585 0.62769032 -0.30531105 1.8516614 0.33672061 -330.38585 0 298000 -330.38585 -330.38585 -0.30654045 -0.091734274 -0.1717976 -0.65608947 -330.38585 0 298100 -330.38585 -330.38585 -0.081261945 0.30931532 -0.074462411 -0.47863875 -330.38585 0 298200 -330.38585 -330.38585 0.17396584 0.19210411 0.24155793 0.088235466 -330.38585 0 298300 -330.38585 -330.38585 -0.0090243695 -0.0085019748 -0.015011149 -0.0035599846 -330.38585 0 298400 -330.38585 -330.38585 0.00028451678 0.00037788931 -1.5817492e-05 0.00049147853 -330.38585 0 298500 -330.38585 -330.38585 -7.5469775e-07 -4.1253624e-05 -2.8887427e-05 6.7876957e-05 -330.38585 0 298600 -330.38585 -330.38585 -4.116398e-08 -3.4188688e-06 -1.0337258e-06 4.3291026e-06 -330.38585 0 298667 -330.38585 -330.38585 4.8340906e-08 1.1268932e-07 2.9822147e-08 2.5112487e-09 -330.38585 0 Loop time of 0.805849 on 1 procs for 1069 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.385606921 -330.385849049 -330.385849049 Force two-norm initial, final = 0.211099 1.58902e-10 Force max component initial, final = 0.156537 1.3953e-10 Final line search alpha, max atom move = 1 1.3953e-10 Iterations, force evaluations = 1069 2138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68643 | 0.68643 | 0.68643 | 0.0 | 85.18 Neigh | 0.019014 | 0.019014 | 0.019014 | 0.0 | 2.36 Comm | 0.023746 | 0.023746 | 0.023746 | 0.0 | 2.95 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.02 Modify | 0.00097799 | 0.00097799 | 0.00097799 | 0.0 | 0.12 Other | | 0.07549 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 298667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298667 -330.3512 -330.3512 248.72418 190.45843 -43.017774 598.73187 -330.3512 0 298700 -330.35396 -330.35396 42.150545 39.032822 30.616345 56.802467 -330.35396 0 298800 -330.35411 -330.35411 -1.9594727 -3.9679879 -0.51342793 -1.3970022 -330.35411 0 298900 -330.35411 -330.35411 1.6126926 1.8579393 0.7662796 2.2138588 -330.35411 0 299000 -330.35411 -330.35411 0.14978156 1.2360881 -0.82911723 0.042373808 -330.35411 0 299100 -330.35411 -330.35411 -0.025627549 -0.04108514 -0.0161752 -0.019622307 -330.35411 0 299200 -330.35411 -330.35411 2.6011946e-05 -0.00066123573 -0.00017511801 0.00091438957 -330.35411 0 299300 -330.35411 -330.35411 -7.1343083e-07 -8.4796156e-07 -6.0356463e-07 -6.8876629e-07 -330.35411 0 299386 -330.35411 -330.35411 2.2477902e-09 3.8081375e-09 -1.7620328e-09 4.6972658e-09 -330.35411 0 Loop time of 0.574978 on 1 procs for 719 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.351204364 -330.354112985 -330.354112985 Force two-norm initial, final = 0.809125 1.58601e-11 Force max component initial, final = 0.74146 5.81629e-12 Final line search alpha, max atom move = 1 5.81629e-12 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47532 | 0.47532 | 0.47532 | 0.0 | 82.67 Neigh | 0.02806 | 0.02806 | 0.02806 | 0.0 | 4.88 Comm | 0.017625 | 0.017625 | 0.017625 | 0.0 | 3.07 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00063109 | 0.00063109 | 0.00063109 | 0.0 | 0.11 Other | | 0.0532 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 68 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 299386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299386 -330.29228 -330.29228 387.70307 176.30535 3.0972748 983.70658 -330.29228 0 299400 -330.29845 -330.29845 276.90919 132.75318 388.70763 309.26676 -330.29845 0 299500 -330.29917 -330.29917 -7.5329584 -7.7574259 -6.3641751 -8.4772742 -330.29917 0 299600 -330.29917 -330.29917 -0.089866058 0.34675616 0.34849285 -0.96484718 -330.29917 0 299700 -330.29917 -330.29917 0.0098945825 0.0097544627 0.010939752 0.0089895329 -330.29917 0 299800 -330.29917 -330.29917 3.9082863e-06 8.1023883e-07 6.5699628e-07 1.0257624e-05 -330.29917 0 299900 -330.29917 -330.29917 -2.8534536e-09 8.8146394e-08 7.452078e-08 -1.7122753e-07 -330.29917 0 299959 -330.29917 -330.29917 4.051845e-08 2.4854622e-08 6.5592717e-08 3.1108012e-08 -330.29917 0 Loop time of 0.432954 on 1 procs for 573 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.292276945 -330.299174923 -330.299174923 Force two-norm initial, final = 1.28571 9.52282e-11 Force max component initial, final = 1.21844 8.12741e-11 Final line search alpha, max atom move = 1 8.12741e-11 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34901 | 0.34901 | 0.34901 | 0.0 | 80.61 Neigh | 0.032444 | 0.032444 | 0.032444 | 0.0 | 7.49 Comm | 0.013695 | 0.013695 | 0.013695 | 0.0 | 3.16 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00046945 | 0.00046945 | 0.00046945 | 0.0 | 0.11 Other | | 0.03724 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 94 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 299959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299959 -330.21881 -330.21881 435.83575 108.49632 30.916938 1168.094 -330.21881 0 300000 -330.22782 -330.22782 -13.982908 -8.5272199 -12.498482 -20.923022 -330.22782 0 300100 -330.22805 -330.22805 -0.46348435 -1.4337924 1.0545029 -1.0111635 -330.22805 0 300200 -330.22805 -330.22805 -0.12832871 -0.13750416 -0.012106713 -0.23537527 -330.22805 0 300300 -330.22805 -330.22805 0.0040284548 0.00095302912 0.027266816 -0.01613448 -330.22805 0 300400 -330.22805 -330.22805 -5.0588669e-06 -8.9332982e-06 -3.6748405e-06 -2.5684621e-06 -330.22805 0 300500 -330.22805 -330.22805 -3.6927601e-08 -4.0166304e-08 -3.0745154e-08 -3.9871346e-08 -330.22805 0 300600 -330.22805 -330.22805 5.4868627e-11 -6.0896898e-10 -1.6008874e-09 2.3744622e-09 -330.22805 0 300606 -330.22805 -330.22805 -1.4891607e-10 -1.0114248e-09 6.9805211e-10 -1.3337556e-10 -330.22805 0 Loop time of 0.516632 on 1 procs for 647 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 = -330.218810523 -330.228052566 -330.228052566 Force two-norm initial, final = 1.511 2.95978e-12 Force max component initial, final = 1.44723 1.25376e-12 Final line search alpha, max atom move = 1 1.25376e-12 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42153 | 0.42153 | 0.42153 | 0.0 | 81.59 Neigh | 0.030856 | 0.030856 | 0.030856 | 0.0 | 5.97 Comm | 0.01621 | 0.01621 | 0.01621 | 0.0 | 3.14 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.00061584 | 0.00061584 | 0.00061584 | 0.0 | 0.12 Other | | 0.0473 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 81 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 300606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300606 -330.13811 -330.13811 438.88657 34.357545 43.84207 1238.4601 -330.13811 0 300700 -330.14812 -330.14812 22.392441 15.480215 41.48861 10.208497 -330.14812 0 300800 -330.14813 -330.14813 0.23774095 -0.085200639 0.62557178 0.1728517 -330.14813 0 300900 -330.14813 -330.14813 0.018677096 0.66569819 -0.15862736 -0.45103954 -330.14813 0 301000 -330.14813 -330.14813 -0.055614822 -0.075304865 -0.039336546 -0.052203055 -330.14813 0 301100 -330.14813 -330.14813 5.4552746e-06 2.0673245e-05 3.790171e-06 -8.0975917e-06 -330.14813 0 301200 -330.14813 -330.14813 1.2002291e-06 1.9701393e-06 -2.1205167e-07 1.8425996e-06 -330.14813 0 301300 -330.14813 -330.14813 -5.4918877e-08 3.8771013e-10 -4.1214673e-07 2.4700239e-07 -330.14813 0 301386 -330.14813 -330.14813 -1.3520516e-09 -2.0604664e-09 -1.712406e-09 -2.8328251e-10 -330.14813 0 Loop time of 0.594689 on 1 procs for 780 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.138107031 -330.14813166 -330.14813166 Force two-norm initial, final = 1.59619 3.58224e-12 Force max component initial, final = 1.53488 2.55506e-12 Final line search alpha, max atom move = 1 2.55506e-12 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49247 | 0.49247 | 0.49247 | 0.0 | 82.81 Neigh | 0.028504 | 0.028504 | 0.028504 | 0.0 | 4.79 Comm | 0.018094 | 0.018094 | 0.018094 | 0.0 | 3.04 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00068784 | 0.00068784 | 0.00068784 | 0.0 | 0.12 Other | | 0.05482 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14736 ave 14736 max 14736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14736 Ave neighs/atom = 127.034 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 : 301386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301386 -330.05609 -330.05609 422.72836 -19.845694 49.530464 1238.5003 -330.05609 0 301400 -330.0648 -330.0648 263.57089 385.90057 100.96801 303.84409 -330.0648 0 301500 -330.06578 -330.06578 24.884277 46.50122 21.222895 6.9287174 -330.06578 0 301600 -330.0658 -330.0658 0.34610635 0.65241853 0.4904095 -0.10450898 -330.0658 0 301700 -330.0658 -330.0658 1.0777708 0.064750191 1.9627167 1.2058454 -330.0658 0 301800 -330.0658 -330.0658 -0.040099502 0.02943684 0.14814217 -0.29787751 -330.0658 0 301900 -330.0658 -330.0658 -0.00051366883 0.00051237899 -0.00098576139 -0.0010676241 -330.0658 0 302000 -330.0658 -330.0658 -0.0017294709 -0.0033369313 -0.0020049457 0.00015346443 -330.0658 0 302100 -330.0658 -330.0658 -1.0363697e-06 -1.108098e-06 -1.9585183e-06 -4.2492699e-08 -330.0658 0 302138 -330.0658 -330.0658 -3.2445134e-06 9.0607309e-06 -1.5980817e-05 -2.8134538e-06 -330.0658 0 Loop time of 0.892853 on 1 procs for 752 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 = -330.056085067 -330.065796488 -330.065796488 Force two-norm initial, final = 1.59506 2.35052e-08 Force max component initial, final = 1.53541 1.98175e-08 Final line search alpha, max atom move = 1 1.98175e-08 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76943 | 0.76943 | 0.76943 | 0.0 | 86.18 Neigh | 0.033379 | 0.033379 | 0.033379 | 0.0 | 3.74 Comm | 0.018723 | 0.018723 | 0.018723 | 0.0 | 2.10 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.02 Modify | 0.00071979 | 0.00071979 | 0.00071979 | 0.0 | 0.08 Other | | 0.07045 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 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 : 302138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302138 -329.97762 -329.97762 399.66343 -44.017705 53.060781 1189.9472 -329.97762 0 302200 -329.98621 -329.98621 1.7083389 9.6772799 3.5417771 -8.0940403 -329.98621 0 302300 -329.98633 -329.98633 -2.6300479 -2.6290217 -3.4307411 -1.8303811 -329.98633 0 302400 -329.98633 -329.98633 -0.048861892 0.67697754 -0.16549482 -0.6580684 -329.98633 0 302500 -329.98633 -329.98633 0.24788505 -0.11413421 0.50738369 0.35040567 -329.98633 0 302600 -329.98633 -329.98633 0.09709607 0.1164692 0.14295582 0.031863186 -329.98633 0 302700 -329.98633 -329.98633 0.035005749 0.10205044 0.020460564 -0.017493759 -329.98633 0 302800 -329.98633 -329.98633 0.086984705 0.07903855 0.17001338 0.011902181 -329.98633 0 302900 -329.98633 -329.98633 0.0014814668 0.0012505734 0.0017180145 0.0014758125 -329.98633 0 303000 -329.98633 -329.98633 6.7247759e-07 5.7753057e-07 1.4951189e-06 -5.5216729e-08 -329.98633 0 303087 -329.98633 -329.98633 7.177304e-09 8.7211721e-09 5.848575e-09 6.962165e-09 -329.98633 0 Loop time of 1.14326 on 1 procs for 949 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 = -329.977624938 -329.986328843 -329.986328843 Force two-norm initial, final = 1.53225 1.95523e-11 Force max component initial, final = 1.47568 1.08212e-11 Final line search alpha, max atom move = 1 1.08212e-11 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93202 | 0.93202 | 0.93202 | 0.0 | 81.52 Neigh | 0.076331 | 0.076331 | 0.076331 | 0.0 | 6.68 Comm | 0.024587 | 0.024587 | 0.024587 | 0.0 | 2.15 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.01 Modify | 0.00097775 | 0.00097775 | 0.00097775 | 0.0 | 0.09 Other | | 0.1092 | | | 9.55 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: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 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 : 303087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303087 -329.9065 -329.9065 369.23205 -47.03294 53.97782 1100.7513 -329.9065 0 303100 -329.91291 -329.91291 2.3003765 8.2611811 -20.218923 18.858872 -329.91291 0 303200 -329.91374 -329.91374 -0.78326749 0.29487585 -0.23635325 -2.4083251 -329.91374 0 303300 -329.91376 -329.91376 0.011088775 -1.6824481 -0.27219137 1.9879058 -329.91376 0 303400 -329.91376 -329.91376 -0.29078711 0.070236044 -0.76601917 -0.17657822 -329.91376 0 303500 -329.91376 -329.91376 0.42508481 0.14947603 0.83108561 0.29469278 -329.91376 0 303600 -329.91376 -329.91376 0.070661406 -0.032285989 0.23644524 0.0078249706 -329.91376 0 303700 -329.91376 -329.91376 0.075211691 -0.029963851 0.24039591 0.015203015 -329.91376 0 303800 -329.91376 -329.91376 -0.55680584 -0.43118142 -0.66148858 -0.57774753 -329.91376 0 303900 -329.91376 -329.91376 -0.00050244293 5.4232493e-05 -0.0013515214 -0.00021003987 -329.91376 0 304000 -329.91376 -329.91376 4.5852785e-06 -2.2561718e-05 3.0234534e-05 6.0830195e-06 -329.91376 0 304100 -329.91376 -329.91376 7.6945771e-08 4.8544296e-07 -1.713165e-07 -8.3289145e-08 -329.91376 0 304170 -329.91376 -329.91376 1.160256e-08 8.2279269e-08 -3.1354615e-08 -1.6116975e-08 -329.91376 0 Loop time of 1.52107 on 1 procs for 1083 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 = -329.906503519 -329.91376333 -329.91376333 Force two-norm initial, final = 1.41676 1.1278e-10 Force max component initial, final = 1.36549 1.02118e-10 Final line search alpha, max atom move = 1 1.02118e-10 Iterations, force evaluations = 1083 2166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2734 | 1.2734 | 1.2734 | 0.0 | 83.71 Neigh | 0.050145 | 0.050145 | 0.050145 | 0.0 | 3.30 Comm | 0.062442 | 0.062442 | 0.062442 | 0.0 | 4.11 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.01 Modify | 0.0011737 | 0.0011737 | 0.0011737 | 0.0 | 0.08 Other | | 0.1337 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 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 : 304170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304170 -329.84491 -329.84491 324.59371 -49.874901 48.598366 975.05767 -329.84491 0 304200 -329.85023 -329.85023 14.117958 9.8962042 24.497948 7.9597207 -329.85023 0 304300 -329.85049 -329.85049 -1.2449682 -0.92198062 -1.7634527 -1.0494712 -329.85049 0 304400 -329.8505 -329.8505 -0.38584314 -0.17534612 -0.3533696 -0.62881371 -329.8505 0 304500 -329.8505 -329.8505 0.027299252 0.08665889 0.13050252 -0.13526365 -329.8505 0 304600 -329.8505 -329.8505 4.7499611e-05 0.00016899864 0.00016508873 -0.00019158854 -329.8505 0 304700 -329.8505 -329.8505 3.2878448e-05 2.9575191e-05 3.8100568e-05 3.0959586e-05 -329.8505 0 304780 -329.8505 -329.8505 -5.7477733e-06 -5.9203073e-06 -3.888547e-06 -7.4344656e-06 -329.8505 0 Loop time of 0.552679 on 1 procs for 610 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.844913886 -329.850495811 -329.850495811 Force two-norm initial, final = 1.25461 1.2826e-08 Force max component initial, final = 1.20993 9.2241e-09 Final line search alpha, max atom move = 1 9.2241e-09 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44448 | 0.44448 | 0.44448 | 0.0 | 80.42 Neigh | 0.03681 | 0.03681 | 0.03681 | 0.0 | 6.66 Comm | 0.017773 | 0.017773 | 0.017773 | 0.0 | 3.22 Output | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.02 Modify | 0.00065827 | 0.00065827 | 0.00065827 | 0.0 | 0.12 Other | | 0.05282 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 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 : 304780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304780 -329.79338 -329.79338 267.64244 -58.30484 38.085979 823.14619 -329.79338 0 304800 -329.79698 -329.79698 24.824318 39.825797 -27.415886 62.063043 -329.79698 0 304900 -329.79729 -329.79729 1.6464087 3.6476424 -6.5633417 7.8549254 -329.79729 0 305000 -329.7973 -329.7973 -1.3649981 -1.8942587 0.48790271 -2.6886383 -329.7973 0 305100 -329.7973 -329.7973 -0.14507359 -0.21935665 -0.26434396 0.048479839 -329.7973 0 305200 -329.7973 -329.7973 -0.0046362068 0.014306511 0.055480313 -0.083695445 -329.7973 0 305276 -329.7973 -329.7973 -0.0016548841 -0.0013576558 -0.0071033112 0.0034963146 -329.7973 0 Loop time of 0.485981 on 1 procs for 496 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.793382143 -329.797304708 -329.797304708 Force two-norm initial, final = 1.05962 1.0418e-05 Force max component initial, final = 1.0217 8.81858e-06 Final line search alpha, max atom move = 1 8.81858e-06 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38053 | 0.38053 | 0.38053 | 0.0 | 78.30 Neigh | 0.041777 | 0.041777 | 0.041777 | 0.0 | 8.60 Comm | 0.016234 | 0.016234 | 0.016234 | 0.0 | 3.34 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00061536 | 0.00061536 | 0.00061536 | 0.0 | 0.13 Other | | 0.04673 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 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 : 305276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305276 -329.75165 -329.75165 209.77563 -57.953266 27.486739 659.79343 -329.75165 0 305300 -329.75397 -329.75397 13.726663 18.201343 1.8392153 21.139432 -329.75397 0 305400 -329.75416 -329.75416 -4.8602077 -4.2051699 -8.1297621 -2.2456912 -329.75416 0 305500 -329.75416 -329.75416 -0.51442664 -0.43200025 -0.48495501 -0.62632468 -329.75416 0 305600 -329.75416 -329.75416 -0.1811452 0.040426767 0.037071887 -0.62093426 -329.75416 0 305700 -329.75416 -329.75416 -0.30796628 -0.36713553 -0.37965046 -0.17711285 -329.75416 0 305800 -329.75416 -329.75416 -0.063788159 -0.25237338 0.017140694 0.043868212 -329.75416 0 305900 -329.75416 -329.75416 -0.18042752 -0.033796621 -0.1823709 -0.32511503 -329.75416 0 306000 -329.75416 -329.75416 -0.0098570472 0.095675001 -0.098509389 -0.026736754 -329.75416 0 306100 -329.75416 -329.75416 -0.0050989336 -0.025349356 0.010536928 -0.0004843729 -329.75416 0 306200 -329.75416 -329.75416 -0.0024901535 0.0091430238 -0.011776106 -0.0048373782 -329.75416 0 306300 -329.75416 -329.75416 -0.00055977487 0.00076059767 0.0018359933 -0.0042759155 -329.75416 0 306400 -329.75416 -329.75416 -2.0070159e-05 -1.551904e-05 -2.1449956e-05 -2.3241482e-05 -329.75416 0 306497 -329.75416 -329.75416 3.6927648e-08 3.1633531e-08 4.9041797e-08 3.0107616e-08 -329.75416 0 Loop time of 1.11578 on 1 procs for 1221 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 = -329.751653486 -329.754157621 -329.754157621 Force two-norm initial, final = 0.850012 9.91205e-11 Force max component initial, final = 0.81913 6.08954e-11 Final line search alpha, max atom move = 1 6.08954e-11 Iterations, force evaluations = 1221 2442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93624 | 0.93624 | 0.93624 | 0.0 | 83.91 Neigh | 0.034766 | 0.034766 | 0.034766 | 0.0 | 3.12 Comm | 0.033501 | 0.033501 | 0.033501 | 0.0 | 3.00 Output | 0.00026035 | 0.00026035 | 0.00026035 | 0.0 | 0.02 Modify | 0.0014563 | 0.0014563 | 0.0014563 | 0.0 | 0.13 Other | | 0.1096 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14675 ave 14675 max 14675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14675 Ave neighs/atom = 126.509 Neighbor list builds = 76 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 306497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306497 -329.71967 -329.71967 159.2261 -36.980476 19.197142 495.46164 -329.71967 0 306500 -329.71988 -329.71988 203.59003 161.66274 140.95694 308.15041 -329.71988 0 306600 -329.72107 -329.72107 -4.9293664 -8.0914401 -9.22869 2.5320308 -329.72107 0 306700 -329.72109 -329.72109 -0.048004682 -0.21981137 0.075299691 0.00049763624 -329.72109 0 306800 -329.72109 -329.72109 -0.00013369536 0.036520574 -0.033247908 -0.0036737522 -329.72109 0 306900 -329.72109 -329.72109 -4.1914215e-05 0.00019465527 -0.0002193395 -0.00010105842 -329.72109 0 307000 -329.72109 -329.72109 -9.3778525e-08 -2.9383331e-06 -2.2725038e-06 4.9295014e-06 -329.72109 0 307100 -329.72109 -329.72109 -8.3129088e-09 2.2337082e-09 -8.392567e-10 -2.6333178e-08 -329.72109 0 307143 -329.72109 -329.72109 2.9277298e-08 9.2737374e-08 6.9412898e-08 -7.4318378e-08 -329.72109 0 Loop time of 0.60482 on 1 procs for 646 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.719673724 -329.72109013 -329.72109013 Force two-norm initial, final = 0.637589 1.72903e-10 Force max component initial, final = 0.615223 1.15176e-10 Final line search alpha, max atom move = 1 1.15176e-10 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49232 | 0.49232 | 0.49232 | 0.0 | 81.40 Neigh | 0.032525 | 0.032525 | 0.032525 | 0.0 | 5.38 Comm | 0.019215 | 0.019215 | 0.019215 | 0.0 | 3.18 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.02 Modify | 0.00075936 | 0.00075936 | 0.00075936 | 0.0 | 0.13 Other | | 0.05985 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 71 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 : 307143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307143 -329.69794 -329.69794 113.52423 -3.8551347 12.537355 331.89047 -329.69794 0 307200 -329.69857 -329.69857 -1.0698726 1.7938113 6.4261059 -11.429535 -329.69857 0 307300 -329.69859 -329.69859 -1.0907459 1.1075882 -3.3859349 -0.9938909 -329.69859 0 307400 -329.69859 -329.69859 -0.21869277 0.44880571 -0.35994191 -0.74494209 -329.69859 0 307500 -329.69859 -329.69859 5.5851605e-06 -0.00072575749 5.4221454e-06 0.00073709083 -329.69859 0 307600 -329.69859 -329.69859 -9.2766089e-09 4.6249791e-07 -2.636698e-07 -2.2665794e-07 -329.69859 0 307700 -329.69859 -329.69859 1.9598012e-09 -3.5707528e-10 -3.6455021e-08 4.26915e-08 -329.69859 0 307743 -329.69859 -329.69859 -1.4548871e-08 -6.709623e-09 -2.6336227e-08 -1.0600763e-08 -329.69859 0 Loop time of 0.611393 on 1 procs for 600 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 = -329.697938891 -329.698585948 -329.698585948 Force two-norm initial, final = 0.426164 3.64477e-11 Force max component initial, final = 0.412171 3.27103e-11 Final line search alpha, max atom move = 1 3.27103e-11 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51033 | 0.51033 | 0.51033 | 0.0 | 83.47 Neigh | 0.026539 | 0.026539 | 0.026539 | 0.0 | 4.34 Comm | 0.017894 | 0.017894 | 0.017894 | 0.0 | 2.93 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.00073767 | 0.00073767 | 0.00073767 | 0.0 | 0.12 Other | | 0.05576 | | | 9.12 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: 14659 ave 14659 max 14659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14659 Ave neighs/atom = 126.371 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 307743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307743 -329.68718 -329.68718 60.884362 12.753841 6.1060006 163.79324 -329.68718 0 307800 -329.68735 -329.68735 -2.762724 -2.5326172 -3.0589138 -2.696641 -329.68735 0 307900 -329.68735 -329.68735 0.76878567 1.1648579 2.688486 -1.5469869 -329.68735 0 308000 -329.68735 -329.68735 0.03823426 0.22052983 0.0031942815 -0.10902133 -329.68735 0 308100 -329.68735 -329.68735 0.017980856 0.023764002 0.022145721 0.008032846 -329.68735 0 308200 -329.68735 -329.68735 -0.00054576354 -0.00049083701 -0.00055690994 -0.00058954368 -329.68735 0 308300 -329.68735 -329.68735 -1.7843819e-06 -3.0207729e-05 4.626762e-05 -2.1413037e-05 -329.68735 0 308400 -329.68735 -329.68735 -6.7111436e-06 5.2809214e-06 -9.4957753e-06 -1.5918577e-05 -329.68735 0 308500 -329.68735 -329.68735 -9.6137821e-08 -4.4120822e-07 2.2354931e-07 -7.075455e-08 -329.68735 0 308578 -329.68735 -329.68735 -2.1893746e-08 -1.3428629e-08 -9.7333709e-09 -4.2519238e-08 -329.68735 0 Loop time of 0.777658 on 1 procs for 835 steps with 116 atoms 94.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.687181429 -329.687351717 -329.687351717 Force two-norm initial, final = 0.211366 6.9998e-11 Force max component initial, final = 0.203433 5.28093e-11 Final line search alpha, max atom move = 1 5.28093e-11 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66405 | 0.66405 | 0.66405 | 0.0 | 85.39 Neigh | 0.016119 | 0.016119 | 0.016119 | 0.0 | 2.07 Comm | 0.022262 | 0.022262 | 0.022262 | 0.0 | 2.86 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.00091743 | 0.00091743 | 0.00091743 | 0.0 | 0.12 Other | | 0.07413 | | | 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: 14674 ave 14674 max 14674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14674 Ave neighs/atom = 126.5 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 : 308578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308578 -329.68779 -329.68779 -3.3020541 0.016559332 -0.57224651 -9.3504752 -329.68779 0 308600 -329.68781 -329.68781 0.62258735 1.5721641 0.2862055 0.0093924489 -329.68781 0 308700 -329.68781 -329.68781 -0.43618827 0.1663699 -1.3446059 -0.13032878 -329.68781 0 308800 -329.68781 -329.68781 -0.030767374 0.019127873 0.03805077 -0.14948076 -329.68781 0 308900 -329.68781 -329.68781 0.23180448 0.19471628 0.16295009 0.33774709 -329.68781 0 309000 -329.68781 -329.68781 0.0025612185 0.012500721 -0.0071223281 0.0023052628 -329.68781 0 309100 -329.68781 -329.68781 -1.270251e-05 -5.675658e-05 -7.5126585e-05 9.3775636e-05 -329.68781 0 309200 -329.68781 -329.68781 -5.5721953e-08 -6.6596705e-07 2.9022308e-07 2.0857811e-07 -329.68781 0 309300 -329.68781 -329.68781 -1.1699182e-06 -5.5578769e-07 -1.7405163e-06 -1.2134507e-06 -329.68781 0 309400 -329.68781 -329.68781 6.7789966e-10 -1.9984313e-09 -3.634901e-09 7.6670313e-09 -329.68781 0 309410 -329.68781 -329.68781 4.3183676e-09 3.6249011e-09 -3.2879783e-09 1.261818e-08 -329.68781 0 Loop time of 0.889858 on 1 procs for 832 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 = -329.687792048 -329.68780652 -329.68780652 Force two-norm initial, final = 0.0196588 1.71874e-11 Force max component initial, final = 0.0116141 1.56728e-11 Final line search alpha, max atom move = 1 1.56728e-11 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76606 | 0.76606 | 0.76606 | 0.0 | 86.09 Neigh | 0.0038242 | 0.0038242 | 0.0038242 | 0.0 | 0.43 Comm | 0.033294 | 0.033294 | 0.033294 | 0.0 | 3.74 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.02 Modify | 0.00091314 | 0.00091314 | 0.00091314 | 0.0 | 0.10 Other | | 0.08559 | | | 9.62 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: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 309410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309410 -329.6997 -329.6997 -64.70438 -11.398276 -6.7555008 -175.95936 -329.6997 0 309500 -329.6999 -329.6999 -0.18512734 -0.20704087 -0.17488031 -0.17346083 -329.6999 0 309600 -329.6999 -329.6999 -0.22828532 0.14727968 -0.24542038 -0.58671526 -329.6999 0 309700 -329.6999 -329.6999 -0.12006918 -0.12091893 -0.20592074 -0.033367888 -329.6999 0 309800 -329.6999 -329.6999 -0.022744447 -0.024143123 -0.030718053 -0.013372164 -329.6999 0 309900 -329.6999 -329.6999 -0.00031073505 0.00053748003 -0.001927598 0.00045791284 -329.6999 0 310000 -329.6999 -329.6999 -2.8515082e-06 -3.2675088e-06 -3.4297339e-06 -1.8572819e-06 -329.6999 0 310100 -329.6999 -329.6999 -3.8235372e-09 -1.3191257e-08 8.8809428e-09 -7.160297e-09 -329.6999 0 310105 -329.6999 -329.6999 -1.9149582e-09 -3.5538274e-09 -1.3476483e-09 -8.4339893e-10 -329.6999 0 Loop time of 0.595187 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 = -329.699697214 -329.699898394 -329.699898394 Force two-norm initial, final = 0.226859 1.28761e-11 Force max component initial, final = 0.218555 4.4139e-12 Final line search alpha, max atom move = 1 4.4139e-12 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5054 | 0.5054 | 0.5054 | 0.0 | 84.91 Neigh | 0.01014 | 0.01014 | 0.01014 | 0.0 | 1.70 Comm | 0.017995 | 0.017995 | 0.017995 | 0.0 | 3.02 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00078082 | 0.00078082 | 0.00078082 | 0.0 | 0.13 Other | | 0.06073 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 310105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310105 -329.72244 -329.72244 -111.04096 5.9737659 -11.845253 -327.25139 -329.72244 0 310200 -329.72311 -329.72311 -2.5094117 0.96085872 -0.49922867 -7.9898653 -329.72311 0 310300 -329.72311 -329.72311 -0.19621103 -0.10561973 -0.25519648 -0.22781689 -329.72311 0 310400 -329.72311 -329.72311 -0.094631486 0.015918381 -0.1028566 -0.19695624 -329.72311 0 310500 -329.72311 -329.72311 -0.2635778 -0.45298922 -0.27822225 -0.059521907 -329.72311 0 310600 -329.72311 -329.72311 -0.0010460187 -0.001228591 9.6264388e-05 -0.0020057295 -329.72311 0 310700 -329.72311 -329.72311 -2.0433121e-05 -4.3359958e-05 -5.1028869e-05 3.3089463e-05 -329.72311 0 310800 -329.72311 -329.72311 -7.1894108e-07 2.4329983e-06 -1.571612e-07 -4.4326604e-06 -329.72311 0 310900 -329.72311 -329.72311 -5.3833604e-09 9.989344e-10 -3.229871e-09 -1.3919145e-08 -329.72311 0 310969 -329.72311 -329.72311 2.597377e-08 5.1743018e-09 3.9419331e-08 3.3327676e-08 -329.72311 0 Loop time of 0.796796 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 = -329.722436048 -329.723112834 -329.723112834 Force two-norm initial, final = 0.420504 7.04575e-11 Force max component initial, final = 0.406448 4.89537e-11 Final line search alpha, max atom move = 1 4.89537e-11 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65969 | 0.65969 | 0.65969 | 0.0 | 82.79 Neigh | 0.03077 | 0.03077 | 0.03077 | 0.0 | 3.86 Comm | 0.025105 | 0.025105 | 0.025105 | 0.0 | 3.15 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.0010045 | 0.0010045 | 0.0010045 | 0.0 | 0.13 Other | | 0.08007 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 310969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310969 -329.75532 -329.75532 -149.68354 36.113901 -16.624998 -468.53952 -329.75532 0 311000 -329.75666 -329.75666 10.254076 -14.847085 17.006614 28.6027 -329.75666 0 311100 -329.75673 -329.75673 1.3335762 1.0794311 1.484307 1.4369905 -329.75673 0 311200 -329.75673 -329.75673 0.69963034 0.68528754 0.48211176 0.93149173 -329.75673 0 311300 -329.75673 -329.75673 -0.051741524 0.11345777 -0.052870501 -0.21581184 -329.75673 0 311397 -329.75673 -329.75673 -0.0078686775 -0.0061627862 -0.0076085527 -0.0098346936 -329.75673 0 Loop time of 0.476207 on 1 procs for 428 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 = -329.755323001 -329.756729669 -329.756729669 Force two-norm initial, final = 0.603392 1.7848e-05 Force max component initial, final = 0.58187 1.22142e-05 Final line search alpha, max atom move = 1 1.22142e-05 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39426 | 0.39426 | 0.39426 | 0.0 | 82.79 Neigh | 0.030215 | 0.030215 | 0.030215 | 0.0 | 6.34 Comm | 0.01317 | 0.01317 | 0.01317 | 0.0 | 2.77 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.02 Modify | 0.00045872 | 0.00045872 | 0.00045872 | 0.0 | 0.10 Other | | 0.03802 | | | 7.98 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: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 Neighbor list builds = 77 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 311397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311397 -329.79798 -329.79798 -193.54752 51.140991 -22.863961 -608.9196 -329.79798 0 311400 -329.79833 -329.79833 203.49034 7.8713285 110.64091 491.9588 -329.79833 0 311500 -329.8004 -329.8004 -4.5151212 -7.7324231 0.37049832 -6.183439 -329.8004 0 311600 -329.80041 -329.80041 2.3021312 1.9297979 1.9261885 3.0504072 -329.80041 0 311700 -329.80041 -329.80041 -0.19550355 -1.0632879 0.60318277 -0.12640551 -329.80041 0 311800 -329.80041 -329.80041 0.085292798 0.089695199 0.08705112 0.079132076 -329.80041 0 311849 -329.80041 -329.80041 -5.9195765e-05 0.0005381817 -0.0001862736 -0.0005294954 -329.80041 0 Loop time of 0.446802 on 1 procs for 452 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 = -329.797980724 -329.800405769 -329.800405769 Force two-norm initial, final = 0.784353 5.09336e-06 Force max component initial, final = 0.756101 2.25248e-06 Final line search alpha, max atom move = 1 2.25248e-06 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35853 | 0.35853 | 0.35853 | 0.0 | 80.24 Neigh | 0.031879 | 0.031879 | 0.031879 | 0.0 | 7.13 Comm | 0.014168 | 0.014168 | 0.014168 | 0.0 | 3.17 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.0005002 | 0.0005002 | 0.0005002 | 0.0 | 0.11 Other | | 0.04162 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 311849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311849 -329.85065 -329.85065 -245.49708 44.759584 -31.664329 -749.58651 -329.85065 0 311900 -329.85428 -329.85428 -43.497899 -52.223231 -22.454645 -55.815822 -329.85428 0 312000 -329.85441 -329.85441 -2.4791596 -2.2949376 -3.6238349 -1.5187064 -329.85441 0 312100 -329.85441 -329.85441 -0.97000082 -1.0935819 -2.2340483 0.41762772 -329.85441 0 312200 -329.85441 -329.85441 0.065378794 -0.15678342 0.10367746 0.24924235 -329.85441 0 312300 -329.85441 -329.85441 -0.094836313 -0.090820285 -0.15369789 -0.039990764 -329.85441 0 312400 -329.85441 -329.85441 -0.014549947 -0.0054363586 0.018887537 -0.057101021 -329.85441 0 312500 -329.85441 -329.85441 -0.068680039 -0.057842153 -0.085575397 -0.062622566 -329.85441 0 312600 -329.85441 -329.85441 -0.0029657358 -0.001605529 -0.0012186102 -0.0060730684 -329.85441 0 312700 -329.85441 -329.85441 -2.7017644e-05 6.8570437e-05 -9.6622216e-05 -5.3001154e-05 -329.85441 0 312726 -329.85441 -329.85441 -3.4153703e-06 -5.5417159e-05 4.3309113e-05 1.8619351e-06 -329.85441 0 Loop time of 0.740889 on 1 procs for 877 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.850648096 -329.854408521 -329.854408521 Force two-norm initial, final = 0.963787 9.03735e-08 Force max component initial, final = 0.930602 6.8776e-08 Final line search alpha, max atom move = 1 6.8776e-08 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60748 | 0.60748 | 0.60748 | 0.0 | 81.99 Neigh | 0.037285 | 0.037285 | 0.037285 | 0.0 | 5.03 Comm | 0.023384 | 0.023384 | 0.023384 | 0.0 | 3.16 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.02 Modify | 0.00090575 | 0.00090575 | 0.00090575 | 0.0 | 0.12 Other | | 0.07167 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 312726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312726 -329.91385 -329.91385 -296.86525 30.946361 -41.203752 -880.33835 -329.91385 0 312800 -329.91911 -329.91911 7.0316011 -45.842714 39.673483 27.264034 -329.91911 0 312900 -329.91917 -329.91917 -1.6326048 -1.933921 -0.96815728 -1.9957363 -329.91917 0 313000 -329.91917 -329.91917 -1.2764439 -1.2085306 -1.8568557 -0.76394526 -329.91917 0 313100 -329.91917 -329.91917 0.11598235 0.93198356 -0.47606094 -0.10797557 -329.91917 0 313200 -329.91917 -329.91917 -0.082985838 0.11728125 -0.10670105 -0.25953772 -329.91917 0 313249 -329.91917 -329.91917 0.044225932 0.015032942 0.12124498 -0.003600124 -329.91917 0 Loop time of 0.6221 on 1 procs for 523 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 = -329.913848911 -329.919173634 -329.919173634 Force two-norm initial, final = 1.1307 0.000155895 Force max component initial, final = 1.09268 0.000150448 Final line search alpha, max atom move = 1 0.000150448 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50324 | 0.50324 | 0.50324 | 0.0 | 80.89 Neigh | 0.043495 | 0.043495 | 0.043495 | 0.0 | 6.99 Comm | 0.015827 | 0.015827 | 0.015827 | 0.0 | 2.54 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.01 Modify | 0.00061703 | 0.00061703 | 0.00061703 | 0.0 | 0.10 Other | | 0.05883 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 313249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313249 -329.98735 -329.98735 -333.45855 27.10381 -46.537549 -980.9419 -329.98735 0 313300 -329.99402 -329.99402 -25.824824 -22.437996 -39.03532 -16.001156 -329.99402 0 313400 -329.99419 -329.99419 0.24676318 0.23174157 1.1059749 -0.59742695 -329.99419 0 313500 -329.99419 -329.99419 -1.1634672 -1.99366 -0.6868897 -0.80985183 -329.99419 0 313600 -329.99419 -329.99419 -0.30990626 -0.376645 -0.24455693 -0.30851684 -329.99419 0 313700 -329.99419 -329.99419 0.0013546562 -0.003293592 -0.0084501478 0.015807708 -329.99419 0 313800 -329.99419 -329.99419 0.0094822542 0.015384267 0.0074690586 0.0055934372 -329.99419 0 313900 -329.99419 -329.99419 0.00083372891 0.0007275056 0.0012461516 0.00052752948 -329.99419 0 314000 -329.99419 -329.99419 5.7367004e-05 -4.4598776e-06 -1.2872246e-05 0.00018943314 -329.99419 0 314100 -329.99419 -329.99419 -1.0147433e-07 -2.9768283e-07 4.5821149e-08 -5.2561307e-08 -329.99419 0 314182 -329.99419 -329.99419 1.4004415e-09 3.7138777e-09 -6.2350853e-09 6.722532e-09 -329.99419 0 Loop time of 0.913151 on 1 procs for 933 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 = -329.987349976 -329.99419018 -329.99419018 Force two-norm initial, final = 1.26017 1.30351e-11 Force max component initial, final = 1.2172 8.34304e-12 Final line search alpha, max atom move = 1 8.34304e-12 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72984 | 0.72984 | 0.72984 | 0.0 | 79.92 Neigh | 0.035342 | 0.035342 | 0.035342 | 0.0 | 3.87 Comm | 0.054736 | 0.054736 | 0.054736 | 0.0 | 5.99 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.00093508 | 0.00093508 | 0.00093508 | 0.0 | 0.10 Other | | 0.09213 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 98 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 314182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314182 -330.06895 -330.06895 -350.07767 30.427584 -46.381143 -1034.2795 -330.06895 0 314200 -330.07612 -330.07612 191.30453 183.84993 301.33336 88.730313 -330.07612 0 314300 -330.07692 -330.07692 -12.449655 -7.7269 -26.810518 -2.8115465 -330.07692 0 314400 -330.07693 -330.07693 -0.92418421 -0.80197166 -1.0715439 -0.89903708 -330.07693 0 314500 -330.07693 -330.07693 -0.36322324 -0.31451927 -0.23792035 -0.53723009 -330.07693 0 314600 -330.07693 -330.07693 -0.0024615061 0.0015556264 0.0046971898 -0.013637334 -330.07693 0 314700 -330.07693 -330.07693 -3.7904419e-05 0.00082121814 -0.00089501695 -3.9914451e-05 -330.07693 0 314800 -330.07693 -330.07693 2.4611263e-07 -1.1228167e-07 -3.1285649e-07 1.163476e-06 -330.07693 0 314857 -330.07693 -330.07693 8.5939187e-07 9.1920142e-07 5.4011349e-08 1.6049628e-06 -330.07693 0 Loop time of 0.614576 on 1 procs for 675 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 = -330.068947269 -330.076930954 -330.076930954 Force two-norm initial, final = 1.33019 2.31389e-09 Force max component initial, final = 1.28299 1.99131e-09 Final line search alpha, max atom move = 1 1.99131e-09 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50213 | 0.50213 | 0.50213 | 0.0 | 81.70 Neigh | 0.03841 | 0.03841 | 0.03841 | 0.0 | 6.25 Comm | 0.01862 | 0.01862 | 0.01862 | 0.0 | 3.03 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00076509 | 0.00076509 | 0.00076509 | 0.0 | 0.12 Other | | 0.05452 | | | 8.87 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: 14722 ave 14722 max 14722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14722 Ave neighs/atom = 126.914 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 : 314857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314857 -330.15427 -330.15427 -353.55904 20.048055 -43.566606 -1037.1586 -330.15427 0 314900 -330.16256 -330.16256 28.071462 39.933088 14.313076 29.968222 -330.16256 0 315000 -330.16284 -330.16284 2.2418594 4.1656739 2.2357292 0.32417512 -330.16284 0 315100 -330.16284 -330.16284 0.83883724 1.3068192 1.3009865 -0.091294005 -330.16284 0 315200 -330.16284 -330.16284 0.82511221 -0.19916515 1.3022095 1.3722923 -330.16284 0 315300 -330.16284 -330.16284 -0.0068169341 0.0093473837 0.0010778694 -0.030876055 -330.16284 0 315400 -330.16284 -330.16284 -0.012953366 0.00091683095 -0.0092577 -0.030519229 -330.16284 0 315500 -330.16284 -330.16284 -0.019042872 -0.020550432 -0.015543705 -0.02103448 -330.16284 0 315600 -330.16284 -330.16284 0.0024279594 0.0025472841 0.0022649635 0.0024716308 -330.16284 0 315700 -330.16284 -330.16284 2.3368097e-06 2.7544402e-06 2.4630424e-06 1.7929467e-06 -330.16284 0 315800 -330.16284 -330.16284 -5.04929e-08 -8.0251136e-08 -4.3893525e-08 -2.7334038e-08 -330.16284 0 315846 -330.16284 -330.16284 9.9535909e-09 8.1972613e-09 1.2745076e-08 8.9184351e-09 -330.16284 0 Loop time of 1.25631 on 1 procs for 989 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 = -330.154273232 -330.16283795 -330.16283795 Force two-norm initial, final = 1.33581 2.44831e-11 Force max component initial, final = 1.28616 1.58004e-11 Final line search alpha, max atom move = 1 1.58004e-11 Iterations, force evaluations = 989 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0494 | 1.0494 | 1.0494 | 0.0 | 83.53 Neigh | 0.045676 | 0.045676 | 0.045676 | 0.0 | 3.64 Comm | 0.025409 | 0.025409 | 0.025409 | 0.0 | 2.02 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.01 Modify | 0.00095344 | 0.00095344 | 0.00095344 | 0.0 | 0.08 Other | | 0.1347 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14737 ave 14737 max 14737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14737 Ave neighs/atom = 127.043 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 : 315846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315846 -330.23753 -330.23753 -347.49457 -14.199849 -38.97263 -989.31124 -330.23753 0 315900 -330.24576 -330.24576 -1.1838384 7.1258377 -19.834857 9.1575038 -330.24576 0 316000 -330.24593 -330.24593 -5.9230678 -6.1368388 -2.0062897 -9.6260748 -330.24593 0 316100 -330.24594 -330.24594 -3.0860992 -4.7887614 0.16050592 -4.6300421 -330.24594 0 316200 -330.24594 -330.24594 -7.5211351 -18.690357 2.6239352 -6.4969831 -330.24594 0 316300 -330.24594 -330.24594 -0.057666874 -0.28856865 0.3763845 -0.26081647 -330.24594 0 316400 -330.24594 -330.24594 -0.064825677 0.16616382 -0.24902054 -0.11162032 -330.24594 0 316500 -330.24594 -330.24594 -0.098774354 0.068645812 -0.25096852 -0.11400035 -330.24594 0 316600 -330.24594 -330.24594 -0.033325128 -0.088716708 0.0088221414 -0.020080817 -330.24594 0 316700 -330.24594 -330.24594 -4.6348292e-05 0.00042028297 -0.00062581411 6.6486262e-05 -330.24594 0 316800 -330.24594 -330.24594 -1.9251358e-05 -1.3941262e-05 -2.0654304e-05 -2.3158509e-05 -330.24594 0 316843 -330.24594 -330.24594 1.7358274e-05 1.4806897e-05 1.1275236e-05 2.5992689e-05 -330.24594 0 Loop time of 0.855687 on 1 procs for 997 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.237526294 -330.245943815 -330.245943815 Force two-norm initial, final = 1.27632 4.08904e-08 Force max component initial, final = 1.22645 3.22307e-08 Final line search alpha, max atom move = 1 3.22307e-08 Iterations, force evaluations = 997 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69679 | 0.69679 | 0.69679 | 0.0 | 81.43 Neigh | 0.046055 | 0.046055 | 0.046055 | 0.0 | 5.38 Comm | 0.027295 | 0.027295 | 0.027295 | 0.0 | 3.19 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.02 Modify | 0.0010509 | 0.0010509 | 0.0010509 | 0.0 | 0.12 Other | | 0.0843 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 114 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 316843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316843 -330.31197 -330.31197 -322.69351 -62.826745 -28.216088 -877.0377 -330.31197 0 316900 -330.31906 -330.31906 6.0302535 -1.7638957 24.354984 -4.5003277 -330.31906 0 317000 -330.31922 -330.31922 -1.2377188 -1.1733533 -1.5927678 -0.94703532 -330.31922 0 317100 -330.31922 -330.31922 0.042769617 0.071653013 0.097720069 -0.041064232 -330.31922 0 317200 -330.31922 -330.31922 0.00026162103 0.0022494091 0.011785663 -0.013250209 -330.31922 0 317300 -330.31922 -330.31922 -2.4535388e-06 -3.2847239e-05 9.4198241e-06 1.6066798e-05 -330.31922 0 317400 -330.31922 -330.31922 -2.2838535e-07 -3.0587178e-07 -3.8704353e-08 -3.4057993e-07 -330.31922 0 317430 -330.31922 -330.31922 -3.0273398e-08 -5.947176e-08 -4.5413255e-08 1.4064822e-08 -330.31922 0 Loop time of 0.516358 on 1 procs for 587 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.311971584 -330.319223223 -330.319223223 Force two-norm initial, final = 1.13559 9.47802e-11 Force max component initial, final = 1.08694 7.36696e-11 Final line search alpha, max atom move = 1 7.36696e-11 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41243 | 0.41243 | 0.41243 | 0.0 | 79.87 Neigh | 0.03676 | 0.03676 | 0.03676 | 0.0 | 7.12 Comm | 0.017049 | 0.017049 | 0.017049 | 0.0 | 3.30 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.03 Modify | 0.00059509 | 0.00059509 | 0.00059509 | 0.0 | 0.12 Other | | 0.04936 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14769 ave 14769 max 14769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14769 Ave neighs/atom = 127.319 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 : 317430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317430 -330.37013 -330.37013 -258.05912 -102.1294 -3.5674941 -668.48047 -330.37013 0 317500 -330.37485 -330.37485 -2.3376157 -11.888583 -5.5089101 10.384647 -330.37485 0 317600 -330.37492 -330.37492 -2.9870671 -4.6879829 -6.0135501 1.7403317 -330.37492 0 317700 -330.37493 -330.37493 -0.38758284 -0.45319717 -0.29039283 -0.41915852 -330.37493 0 317800 -330.37493 -330.37493 -0.045175065 -0.029857897 -0.089329301 -0.016337997 -330.37493 0 317900 -330.37493 -330.37493 -0.0062494484 -0.0057851995 -0.00015516323 -0.012807983 -330.37493 0 318000 -330.37493 -330.37493 -0.0053016887 -0.014807583 0.013196457 -0.014293941 -330.37493 0 318100 -330.37493 -330.37493 -0.047807801 -0.042827458 -0.062617714 -0.03797823 -330.37493 0 318143 -330.37493 -330.37493 -0.0030257841 0.0011880243 0.0018133042 -0.012078681 -330.37493 0 Loop time of 0.770549 on 1 procs for 713 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 = -330.370134103 -330.374928108 -330.374928108 Force two-norm initial, final = 0.873818 1.65035e-05 Force max component initial, final = 0.828236 1.4968e-05 Final line search alpha, max atom move = 1 1.4968e-05 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62038 | 0.62038 | 0.62038 | 0.0 | 80.51 Neigh | 0.031026 | 0.031026 | 0.031026 | 0.0 | 4.03 Comm | 0.018547 | 0.018547 | 0.018547 | 0.0 | 2.41 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.02 Modify | 0.0007093 | 0.0007093 | 0.0007093 | 0.0 | 0.09 Other | | 0.09974 | | | 12.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 80 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 318143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318143 -330.40502 -330.40502 -137.29224 -107.89195 38.244336 -342.2291 -330.40502 0 318200 -330.40653 -330.40653 1.2634722 5.4818139 -15.996 14.304603 -330.40653 0 318300 -330.40657 -330.40657 1.2813865 1.0310898 1.186834 1.6262357 -330.40657 0 318400 -330.40657 -330.40657 0.94931221 -0.025685123 2.1876185 0.68600325 -330.40657 0 318500 -330.40657 -330.40657 -0.3758591 0.54342542 -0.084085253 -1.5869175 -330.40657 0 318600 -330.40657 -330.40657 0.0014926216 0.0018152533 0.005653334 -0.0029907224 -330.40657 0 318673 -330.40657 -330.40657 -0.014211558 -0.022550358 -0.009582575 -0.01050174 -330.40657 0 Loop time of 0.410115 on 1 procs for 530 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 = -330.405020947 -330.406570597 -330.406570597 Force two-norm initial, final = 0.467059 3.31356e-05 Force max component initial, final = 0.423914 2.79291e-05 Final line search alpha, max atom move = 1 2.79291e-05 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32942 | 0.32942 | 0.32942 | 0.0 | 80.32 Neigh | 0.02842 | 0.02842 | 0.02842 | 0.0 | 6.93 Comm | 0.013363 | 0.013363 | 0.013363 | 0.0 | 3.26 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00045753 | 0.00045753 | 0.00045753 | 0.0 | 0.11 Other | | 0.03836 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 80 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 318673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318673 -330.41223 -330.41223 33.174061 -87.127098 101.75826 84.891016 -330.41223 0 318700 -330.41245 -330.41245 -4.4800926 -1.0768087 -8.6703874 -3.6930816 -330.41245 0 318800 -330.41247 -330.41247 3.7696972 10.161125 5.3823903 -4.2344238 -330.41247 0 318900 -330.41247 -330.41247 0.35266432 1.6446812 -1.0290414 0.44235317 -330.41247 0 319000 -330.41247 -330.41247 -0.070535152 -0.23918117 0.25946548 -0.23188976 -330.41247 0 319100 -330.41247 -330.41247 0.00023762882 0.00039757053 0.00072388473 -0.00040856879 -330.41247 0 319200 -330.41247 -330.41247 1.6037146e-06 7.5857795e-06 -4.7584296e-06 1.9837938e-06 -330.41247 0 319238 -330.41247 -330.41247 4.2778025e-08 2.774791e-06 -2.571369e-06 -7.508796e-08 -330.41247 0 Loop time of 0.537005 on 1 procs for 565 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 = -330.412233281 -330.412468582 -330.412468582 Force two-norm initial, final = 0.204577 4.91864e-09 Force max component initial, final = 0.126029 3.4372e-09 Final line search alpha, max atom move = 1 3.4372e-09 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4669 | 0.4669 | 0.4669 | 0.0 | 86.95 Neigh | 0.015085 | 0.015085 | 0.015085 | 0.0 | 2.81 Comm | 0.013329 | 0.013329 | 0.013329 | 0.0 | 2.48 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00054193 | 0.00054193 | 0.00054193 | 0.0 | 0.10 Other | | 0.04104 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 319238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319238 -330.39254 -330.39254 176.73485 -90.578486 162.76509 458.01794 -330.39254 0 319300 -330.39425 -330.39425 5.3105044 11.228748 5.311046 -0.60828066 -330.39425 0 319400 -330.39428 -330.39428 0.052531165 0.84655322 -0.644388 -0.04457172 -330.39428 0 319500 -330.39428 -330.39428 0.26901509 -0.072310168 -0.054987138 0.93434258 -330.39428 0 319600 -330.39428 -330.39428 0.075689937 0.15330793 0.024537315 0.04922457 -330.39428 0 319700 -330.39428 -330.39428 -0.17124509 -0.14158732 -0.33394136 -0.038206596 -330.39428 0 319800 -330.39428 -330.39428 -0.02651894 -0.047186332 -0.056405409 0.024034922 -330.39428 0 319900 -330.39428 -330.39428 -0.029539415 -0.029416195 -0.039143421 -0.020058629 -330.39428 0 320000 -330.39428 -330.39428 -2.6272557e-05 -0.00029979174 -0.00020975398 0.00043072804 -330.39428 0 320100 -330.39428 -330.39428 2.7087307e-08 1.61669e-08 2.2090559e-08 4.3004461e-08 -330.39428 0 320144 -330.39428 -330.39428 -1.4188363e-08 -3.4406208e-08 -2.7630296e-08 1.9471415e-08 -330.39428 0 Loop time of 0.852353 on 1 procs for 906 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 = -330.39253764 -330.394281466 -330.394281466 Force two-norm initial, final = 0.635019 6.07687e-11 Force max component initial, final = 0.567274 4.26295e-11 Final line search alpha, max atom move = 1 4.26295e-11 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70571 | 0.70571 | 0.70571 | 0.0 | 82.80 Neigh | 0.017867 | 0.017867 | 0.017867 | 0.0 | 2.10 Comm | 0.019905 | 0.019905 | 0.019905 | 0.0 | 2.34 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.00077939 | 0.00077939 | 0.00077939 | 0.0 | 0.09 Other | | 0.1079 | | | 12.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3432 ave 3432 max 3432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14788 ave 14788 max 14788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14788 Ave neighs/atom = 127.483 Neighbor list builds = 51 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 320144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320144 -330.35423 -330.35423 239.71524 -117.3194 187.56283 648.9023 -330.35423 0 320200 -330.3574 -330.3574 6.9233412 14.509882 -0.59520553 6.8553476 -330.3574 0 320300 -330.35747 -330.35747 -3.6160039 -5.6149176 -2.2595429 -2.9735513 -330.35747 0 320400 -330.35747 -330.35747 0.45256682 0.29502721 0.53541034 0.52726292 -330.35747 0 320500 -330.35747 -330.35747 -0.019676007 0.54491376 -1.006131 0.40218924 -330.35747 0 320600 -330.35747 -330.35747 -0.057935596 0.0015208175 -0.069199203 -0.1061284 -330.35747 0 320700 -330.35747 -330.35747 0.021329427 0.0559811 -0.021379598 0.029386777 -330.35747 0 320800 -330.35747 -330.35747 0.0177522 0.015174818 0.024738144 0.013343638 -330.35747 0 320900 -330.35747 -330.35747 -4.6561122e-05 0.0026233833 -0.0023865534 -0.00037651322 -330.35747 0 321000 -330.35747 -330.35747 4.0829333e-06 1.5170865e-06 7.2755065e-06 3.4562069e-06 -330.35747 0 321100 -330.35747 -330.35747 4.7410134e-08 4.7698336e-08 4.5195828e-08 4.9336237e-08 -330.35747 0 321103 -330.35747 -330.35747 -1.6280187e-08 -2.2701603e-08 -2.525388e-08 -8.8507726e-10 -330.35747 0 Loop time of 0.748213 on 1 procs for 959 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.354233626 -330.357474824 -330.357474824 Force two-norm initial, final = 0.881704 7.11082e-11 Force max component initial, final = 0.803793 3.12828e-11 Final line search alpha, max atom move = 1 3.12828e-11 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62696 | 0.62696 | 0.62696 | 0.0 | 83.79 Neigh | 0.024252 | 0.024252 | 0.024252 | 0.0 | 3.24 Comm | 0.023149 | 0.023149 | 0.023149 | 0.0 | 3.09 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.02 Modify | 0.00092125 | 0.00092125 | 0.00092125 | 0.0 | 0.12 Other | | 0.07275 | | | 9.72 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: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 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 : 321103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321103 -330.31134 -330.31134 201.13409 48.906697 1.1309879 553.36458 -330.31134 0 321200 -330.31366 -330.31366 -7.5554683 -19.551113 0.081580403 -3.1968725 -330.31366 0 321300 -330.31366 -330.31366 0.52853771 0.66421255 0.53963308 0.38176751 -330.31366 0 321400 -330.31366 -330.31366 0.48786828 0.46994231 0.052688147 0.94097437 -330.31366 0 321500 -330.31366 -330.31366 0.02272777 0.01102368 -0.11255476 0.16971439 -330.31366 0 321600 -330.31366 -330.31366 0.00090195549 -0.00016189719 -1.251933e-05 0.002880283 -330.31366 0 321616 -330.31366 -330.31366 0.017808177 0.017791858 0.044063867 -0.0084311928 -330.31366 0 Loop time of 0.381593 on 1 procs for 513 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 = -330.311335515 -330.313662723 -330.313662723 Force two-norm initial, final = 0.717717 6.07326e-05 Force max component initial, final = 0.685561 5.4603e-05 Final line search alpha, max atom move = 1 5.4603e-05 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31487 | 0.31487 | 0.31487 | 0.0 | 82.51 Neigh | 0.018858 | 0.018858 | 0.018858 | 0.0 | 4.94 Comm | 0.012023 | 0.012023 | 0.012023 | 0.0 | 3.15 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.02 Modify | 0.00044131 | 0.00044131 | 0.00044131 | 0.0 | 0.12 Other | | 0.03531 | | | 9.25 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: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 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 : 321616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321616 -330.25568 -330.25568 277.65111 -126.18758 165.11577 794.02515 -330.25568 0 321700 -330.26012 -330.26012 10.54437 13.839186 23.582708 -5.7887825 -330.26012 0 321800 -330.26017 -330.26017 0.86322851 1.7463124 0.11093348 0.73243968 -330.26017 0 321900 -330.26018 -330.26018 -0.11049046 -1.1193391 1.016996 -0.22912825 -330.26018 0 322000 -330.26018 -330.26018 -0.0093487989 -0.074367625 0.29806969 -0.25174846 -330.26018 0 322100 -330.26018 -330.26018 0.0051572062 0.0069370417 0.0048808765 0.0036537004 -330.26018 0 322200 -330.26018 -330.26018 -0.00027288109 -0.00026434415 -0.00029174828 -0.00026255083 -330.26018 0 322300 -330.26018 -330.26018 6.2782288e-06 1.6892133e-05 8.5934911e-06 -6.6509377e-06 -330.26018 0 322400 -330.26018 -330.26018 6.4882331e-09 4.5646429e-08 -3.6442539e-08 1.026081e-08 -330.26018 0 322500 -330.26018 -330.26018 -3.8717665e-09 -2.5449275e-09 -6.5390361e-09 -2.5313358e-09 -330.26018 0 322511 -330.26018 -330.26018 7.1077061e-09 1.2945481e-08 2.8742639e-09 5.5033732e-09 -330.26018 0 Loop time of 0.702108 on 1 procs for 895 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 = -330.255676241 -330.260175223 -330.260175223 Force two-norm initial, final = 1.05653 1.85247e-11 Force max component initial, final = 0.983849 1.60478e-11 Final line search alpha, max atom move = 1 1.60478e-11 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57768 | 0.57768 | 0.57768 | 0.0 | 82.28 Neigh | 0.038574 | 0.038574 | 0.038574 | 0.0 | 5.49 Comm | 0.021773 | 0.021773 | 0.021773 | 0.0 | 3.10 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.00082922 | 0.00082922 | 0.00082922 | 0.0 | 0.12 Other | | 0.06309 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14796 ave 14796 max 14796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14796 Ave neighs/atom = 127.552 Neighbor list builds = 106 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 322511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322511 -330.19939 -330.19939 270.05658 -127.65461 155.76417 782.06019 -330.19939 0 322600 -330.2036 -330.2036 -1.6243035 1.4977516 -0.010190332 -6.3604719 -330.2036 0 322700 -330.20363 -330.20363 -0.64818774 0.33860054 -1.7548738 -0.52828993 -330.20363 0 322800 -330.20363 -330.20363 -0.35779965 0.34318664 -0.5328025 -0.8837831 -330.20363 0 322900 -330.20363 -330.20363 0.013668605 0.065869781 0.021922272 -0.046786238 -330.20363 0 323000 -330.20363 -330.20363 0.016551182 0.0079000041 0.0017575985 0.039995944 -330.20363 0 323079 -330.20363 -330.20363 -0.00024716458 -0.00047283441 0.00020101468 -0.000469674 -330.20363 0 Loop time of 0.412839 on 1 procs for 568 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.199390404 -330.203630331 -330.203630331 Force two-norm initial, final = 1.03909 2.59061e-06 Force max component initial, final = 0.969205 6.21877e-07 Final line search alpha, max atom move = 1 6.21877e-07 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33557 | 0.33557 | 0.33557 | 0.0 | 81.28 Neigh | 0.026694 | 0.026694 | 0.026694 | 0.0 | 6.47 Comm | 0.013205 | 0.013205 | 0.013205 | 0.0 | 3.20 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.00051427 | 0.00051427 | 0.00051427 | 0.0 | 0.12 Other | | 0.03677 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14761 ave 14761 max 14761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14761 Ave neighs/atom = 127.25 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 : 323079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323079 -330.14549 -330.14549 252.05783 -108.10677 140.63086 723.64941 -330.14549 0 323100 -330.1488 -330.1488 -50.426945 -93.261656 60.263459 -118.28264 -330.1488 0 323200 -330.14904 -330.14904 -0.21087184 -4.8692373 1.9948501 2.2417717 -330.14904 0 323300 -330.14904 -330.14904 -1.4540753 -2.6177295 0.59317239 -2.3376688 -330.14904 0 323400 -330.14904 -330.14904 -0.048304841 -0.023756656 -0.0063300799 -0.11482779 -330.14904 0 323500 -330.14904 -330.14904 0.048579691 0.033735652 0.057421446 0.054581974 -330.14904 0 323600 -330.14904 -330.14904 -3.2423179e-05 -0.00017725803 0.00020050634 -0.00012051785 -330.14904 0 323700 -330.14904 -330.14904 3.7065812e-08 2.0805889e-06 2.1701329e-06 -4.1395243e-06 -330.14904 0 323800 -330.14904 -330.14904 -1.4814162e-07 7.4492814e-08 -2.7729814e-07 -2.4161952e-07 -330.14904 0 323886 -330.14904 -330.14904 8.8453264e-09 1.0661457e-08 6.2144579e-09 9.6600645e-09 -330.14904 0 Loop time of 0.604824 on 1 procs for 807 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.145491043 -330.149042623 -330.149042623 Force two-norm initial, final = 0.958347 2.2199e-11 Force max component initial, final = 0.896984 1.32201e-11 Final line search alpha, max atom move = 1 1.32201e-11 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50686 | 0.50686 | 0.50686 | 0.0 | 83.80 Neigh | 0.021012 | 0.021012 | 0.021012 | 0.0 | 3.47 Comm | 0.018494 | 0.018494 | 0.018494 | 0.0 | 3.06 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.03 Modify | 0.00074506 | 0.00074506 | 0.00074506 | 0.0 | 0.12 Other | | 0.05754 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14737 ave 14737 max 14737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14737 Ave neighs/atom = 127.043 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 : 323886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323886 -330.0976 -330.0976 225.69847 -75.296236 121.3237 631.06795 -330.0976 0 323900 -330.09997 -330.09997 -7.7420879 -13.079987 -17.529669 7.3833925 -330.09997 0 324000 -330.10026 -330.10026 -3.7459156 -8.5578315 -7.2343112 4.5543958 -330.10026 0 324100 -330.10026 -330.10026 -1.1573328 -4.4786161 -0.29605125 1.3026688 -330.10026 0 324200 -330.10026 -330.10026 -0.037280429 -0.073780704 0.028399936 -0.066460518 -330.10026 0 324300 -330.10026 -330.10026 0.00082682828 -0.0072362936 0.0070569794 0.002659799 -330.10026 0 324400 -330.10026 -330.10026 0.00066042162 0.0007420297 0.00049975776 0.00073947741 -330.10026 0 324500 -330.10026 -330.10026 2.0283311e-07 5.5421943e-07 1.2614025e-06 -1.2071226e-06 -330.10026 0 324600 -330.10026 -330.10026 1.0190255e-08 8.4716204e-09 1.092307e-08 1.1176075e-08 -330.10026 0 324663 -330.10026 -330.10026 -3.1538388e-11 1.70159e-10 -1.0058335e-10 -1.6419082e-10 -330.10026 0 Loop time of 0.818612 on 1 procs for 777 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 = -330.097602194 -330.100264039 -330.100264039 Force two-norm initial, final = 0.832055 2.31806e-12 Force max component initial, final = 0.782368 5.55792e-13 Final line search alpha, max atom move = 1 5.55792e-13 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70269 | 0.70269 | 0.70269 | 0.0 | 85.84 Neigh | 0.023585 | 0.023585 | 0.023585 | 0.0 | 2.88 Comm | 0.035071 | 0.035071 | 0.035071 | 0.0 | 4.28 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.02 Modify | 0.00072908 | 0.00072908 | 0.00072908 | 0.0 | 0.09 Other | | 0.0564 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14723 ave 14723 max 14723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14723 Ave neighs/atom = 126.922 Neighbor list builds = 59 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 324663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324663 -330.05816 -330.05816 188.63977 -43.952941 96.947779 512.92447 -330.05816 0 324700 -330.05984 -330.05984 -6.1221512 -8.2305142 -9.927968 -0.2079713 -330.05984 0 324800 -330.0599 -330.0599 -0.70653749 -0.61204901 -3.6161854 2.1086219 -330.0599 0 324900 -330.0599 -330.0599 0.51265899 0.13273638 0.38712926 1.0181113 -330.0599 0 325000 -330.0599 -330.0599 0.46483382 1.1130232 0.46590894 -0.18443069 -330.0599 0 325100 -330.0599 -330.0599 0.018539198 0.23148378 -0.10350559 -0.072360596 -330.0599 0 325189 -330.0599 -330.0599 -0.0015308631 0.00138786 -0.0024780766 -0.0035023728 -330.0599 0 Loop time of 0.417546 on 1 procs for 526 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 = -330.058159672 -330.059902939 -330.059902939 Force two-norm initial, final = 0.673494 6.23353e-06 Force max component initial, final = 0.636008 4.34253e-06 Final line search alpha, max atom move = 1 4.34253e-06 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34239 | 0.34239 | 0.34239 | 0.0 | 82.00 Neigh | 0.023466 | 0.023466 | 0.023466 | 0.0 | 5.62 Comm | 0.012985 | 0.012985 | 0.012985 | 0.0 | 3.11 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.02 Modify | 0.00047874 | 0.00047874 | 0.00047874 | 0.0 | 0.11 Other | | 0.03815 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14711 ave 14711 max 14711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14711 Ave neighs/atom = 126.819 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 : 325189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325189 -330.02855 -330.02855 143.40278 -17.40005 68.852882 378.7555 -330.02855 0 325200 -330.02938 -330.02938 -7.3492209 -1.6283178 4.4374673 -24.856812 -330.02938 0 325300 -330.02949 -330.02949 -3.5660766 2.1872064 -6.4421893 -6.4432469 -330.02949 0 325400 -330.02949 -330.02949 -0.019711514 -0.72118458 0.34462383 0.31742621 -330.02949 0 325500 -330.02949 -330.02949 0.086907351 0.10078026 0.018207694 0.1417341 -330.02949 0 325507 -330.02949 -330.02949 0.0003177318 0.0096930062 -0.00050811664 -0.0082316942 -330.02949 0 Loop time of 0.24779 on 1 procs for 318 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 = -330.028546893 -330.029492598 -330.029492598 Force two-norm initial, final = 0.495237 2.51666e-05 Force max component initial, final = 0.469712 1.20226e-05 Final line search alpha, max atom move = 1 1.20226e-05 Iterations, force evaluations = 318 636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19787 | 0.19787 | 0.19787 | 0.0 | 79.86 Neigh | 0.01991 | 0.01991 | 0.01991 | 0.0 | 8.04 Comm | 0.00826 | 0.00826 | 0.00826 | 0.0 | 3.33 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.03 Modify | 0.00028729 | 0.00028729 | 0.00028729 | 0.0 | 0.12 Other | | 0.02138 | | | 8.63 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: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 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 : 325507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325507 -330.00972 -330.00972 93.083682 3.1893609 40.38231 235.67938 -330.00972 0 325600 -330.01008 -330.01008 3.6285614 4.3557571 7.5164984 -0.98657138 -330.01008 0 325700 -330.01008 -330.01008 -0.027334254 -0.34317017 0.23774174 0.023425666 -330.01008 0 325800 -330.01008 -330.01008 0.19795558 0.21543477 0.17706724 0.20136472 -330.01008 0 325844 -330.01008 -330.01008 -0.0022949056 -0.0087234151 0.051169545 -0.049330847 -330.01008 0 Loop time of 0.246411 on 1 procs for 337 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 = -330.009715168 -330.010080352 -330.010080352 Force two-norm initial, final = 0.30708 9.32104e-05 Force max component initial, final = 0.292311 6.34706e-05 Final line search alpha, max atom move = 1 6.34706e-05 Iterations, force evaluations = 337 674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1996 | 0.1996 | 0.1996 | 0.0 | 81.00 Neigh | 0.017256 | 0.017256 | 0.017256 | 0.0 | 7.00 Comm | 0.0076816 | 0.0076816 | 0.0076816 | 0.0 | 3.12 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.02 Modify | 0.00024652 | 0.00024652 | 0.00024652 | 0.0 | 0.10 Other | | 0.02157 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 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 : 325844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325844 -330.00236 -330.00236 34.012102 4.3891982 12.849695 84.797414 -330.00236 0 325900 -330.00241 -330.00241 -0.64623896 1.2753529 -3.2930652 0.078995361 -330.00241 0 326000 -330.00241 -330.00241 -0.42408835 -0.3912368 -0.42103908 -0.45998915 -330.00241 0 326100 -330.00242 -330.00242 -0.27252094 -0.043133228 -0.24051361 -0.53391599 -330.00242 0 326200 -330.00242 -330.00242 1.4857334 1.7193135 2.0604295 0.67745725 -330.00242 0 326300 -330.00242 -330.00242 0.18070973 -0.042244302 -0.041920167 0.62629366 -330.00242 0 326400 -330.00242 -330.00242 0.16574544 0.60133722 -0.073616299 -0.030484595 -330.00242 0 326500 -330.00242 -330.00242 0.13631623 0.13550592 0.31895524 -0.045512471 -330.00242 0 326600 -330.00242 -330.00242 -0.0078688986 0.0063343679 -0.036744088 0.0068030248 -330.00242 0 326631 -330.00242 -330.00242 0.00078915531 0.0014114278 -0.0012787244 0.0022347626 -330.00242 0 Loop time of 0.597176 on 1 procs for 787 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 = -330.002362999 -330.00241561 -330.00241561 Force two-norm initial, final = 0.110457 5.76622e-06 Force max component initial, final = 0.105182 2.77195e-06 Final line search alpha, max atom move = 1 2.77195e-06 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51468 | 0.51468 | 0.51468 | 0.0 | 86.19 Neigh | 0.006263 | 0.006263 | 0.006263 | 0.0 | 1.05 Comm | 0.01819 | 0.01819 | 0.01819 | 0.0 | 3.05 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00076532 | 0.00076532 | 0.00076532 | 0.0 | 0.13 Other | | 0.05714 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 19 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 : 326631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326631 -330.00669 -330.00669 -30.050659 -7.3572258 -14.181011 -68.61374 -330.00669 0 326700 -330.00674 -330.00674 0.45690392 0.68369146 1.6788077 -0.99178738 -330.00674 0 326800 -330.00674 -330.00674 0.35570622 0.25228842 0.63154682 0.18328342 -330.00674 0 326900 -330.00674 -330.00674 0.015379035 0.020432311 0.022726492 0.0029783028 -330.00674 0 327000 -330.00674 -330.00674 0.020319749 0.050389522 -0.0085673104 0.019137037 -330.00674 0 327100 -330.00674 -330.00674 -0.00010530644 -2.2483534e-05 -0.00010905232 -0.00018438347 -330.00674 0 327108 -330.00674 -330.00674 0.0010034688 0.0012956294 0.00050309971 0.0012116774 -330.00674 0 Loop time of 0.354038 on 1 procs for 477 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 = -330.006685035 -330.006740054 -330.006740054 Force two-norm initial, final = 0.093098 2.29423e-06 Force max component initial, final = 0.0851101 1.6071e-06 Final line search alpha, max atom move = 1 1.6071e-06 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30767 | 0.30767 | 0.30767 | 0.0 | 86.90 Neigh | 0.0031848 | 0.0031848 | 0.0031848 | 0.0 | 0.90 Comm | 0.0096908 | 0.0096908 | 0.0096908 | 0.0 | 2.74 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.03 Modify | 0.00043488 | 0.00043488 | 0.00043488 | 0.0 | 0.12 Other | | 0.03294 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 327108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327108 -330.02238 -330.02238 -87.490686 -5.8154646 -41.045151 -215.61144 -330.02238 0 327200 -330.02275 -330.02275 2.0724243 -0.59279614 5.4806625 1.3294065 -330.02275 0 327300 -330.02275 -330.02275 0.098010433 0.42298471 -0.14398115 0.015027739 -330.02275 0 327400 -330.02275 -330.02275 0.019000113 0.32651134 -0.064335925 -0.20517507 -330.02275 0 327500 -330.02275 -330.02275 -0.0038097384 -0.019862818 -0.020946513 0.029380116 -330.02275 0 327554 -330.02275 -330.02275 -0.016235501 -0.032064839 -0.0072922392 -0.0093494242 -330.02275 0 Loop time of 0.372816 on 1 procs for 446 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 = -330.022378955 -330.022747351 -330.022747351 Force two-norm initial, final = 0.283951 4.26246e-05 Force max component initial, final = 0.267443 3.97697e-05 Final line search alpha, max atom move = 1 3.97697e-05 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3088 | 0.3088 | 0.3088 | 0.0 | 82.83 Neigh | 0.024602 | 0.024602 | 0.024602 | 0.0 | 6.60 Comm | 0.0095708 | 0.0095708 | 0.0095708 | 0.0 | 2.57 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.02 Modify | 0.0004003 | 0.0004003 | 0.0004003 | 0.0 | 0.11 Other | | 0.02938 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 327554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327554 -330.04879 -330.04879 -136.74954 11.757472 -68.048511 -353.95757 -330.04879 0 327600 -330.04971 -330.04971 8.7322913 -4.5018575 8.8727509 21.825981 -330.04971 0 327700 -330.04973 -330.04973 -0.52095712 -0.68625101 -1.8950748 1.0184545 -330.04973 0 327800 -330.04973 -330.04973 -0.068348769 -0.044397347 0.008749311 -0.16939827 -330.04973 0 327900 -330.04973 -330.04973 -0.030892485 -0.043109846 0.0066395152 -0.056207126 -330.04973 0 327967 -330.04973 -330.04973 0.0004210137 0.0038178059 0.0034369958 -0.0059917607 -330.04973 0 Loop time of 0.316655 on 1 procs for 413 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.048786026 -330.049733768 -330.049733768 Force two-norm initial, final = 0.464833 1.67187e-05 Force max component initial, final = 0.439013 7.43181e-06 Final line search alpha, max atom move = 1 7.43181e-06 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25485 | 0.25485 | 0.25485 | 0.0 | 80.48 Neigh | 0.022357 | 0.022357 | 0.022357 | 0.0 | 7.06 Comm | 0.010244 | 0.010244 | 0.010244 | 0.0 | 3.24 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.03 Modify | 0.00037527 | 0.00037527 | 0.00037527 | 0.0 | 0.12 Other | | 0.02874 | | | 9.08 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: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 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 : 327967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327967 -330.08511 -330.08511 -181.90208 32.363298 -93.777319 -484.29221 -330.08511 0 328000 -330.0868 -330.0868 1.312063 -3.7153312 -5.8439085 13.495429 -330.0868 0 328100 -330.08686 -330.08686 -0.75243154 -0.32018004 -2.0827838 0.14566925 -330.08686 0 328200 -330.08686 -330.08686 -0.31674836 -0.8998565 0.32188872 -0.37227729 -330.08686 0 328300 -330.08686 -330.08686 -0.19740432 0.1457123 -0.16370674 -0.57421851 -330.08686 0 328400 -330.08686 -330.08686 0.021543953 -0.012889678 -0.051112434 0.12863397 -330.08686 0 328472 -330.08686 -330.08686 0.0075648886 0.0097805105 0.0070585652 0.0058555902 -330.08686 0 Loop time of 0.407067 on 1 procs for 505 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.085110347 -330.086862605 -330.086862605 Force two-norm initial, final = 0.635955 1.66421e-05 Force max component initial, final = 0.600596 1.21265e-05 Final line search alpha, max atom move = 1 1.21265e-05 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33042 | 0.33042 | 0.33042 | 0.0 | 81.17 Neigh | 0.026078 | 0.026078 | 0.026078 | 0.0 | 6.41 Comm | 0.012878 | 0.012878 | 0.012878 | 0.0 | 3.16 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00044894 | 0.00044894 | 0.00044894 | 0.0 | 0.11 Other | | 0.03715 | | | 9.13 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: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 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 : 328472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328472 -330.13023 -330.13023 -219.41146 56.660338 -115.1364 -599.75831 -330.13023 0 328500 -330.13278 -330.13278 10.029819 20.017686 -20.692133 30.763903 -330.13278 0 328600 -330.13291 -330.13291 -0.4828107 -1.0615726 -1.0184187 0.63155931 -330.13291 0 328700 -330.13292 -330.13292 2.163557 2.3090854 2.8676309 1.3139548 -330.13292 0 328800 -330.13292 -330.13292 0.095651299 0.17132343 0.0700091 0.045621364 -330.13292 0 328803 -330.13292 -330.13292 -0.016694038 -0.038517326 -0.014546176 0.0029813881 -330.13292 0 Loop time of 0.275952 on 1 procs for 331 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.130228542 -330.132917054 -330.132917054 Force two-norm initial, final = 0.787918 6.58955e-05 Force max component initial, final = 0.743675 4.77447e-05 Final line search alpha, max atom move = 1 4.77447e-05 Iterations, force evaluations = 331 662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21441 | 0.21441 | 0.21441 | 0.0 | 77.70 Neigh | 0.028185 | 0.028185 | 0.028185 | 0.0 | 10.21 Comm | 0.0090415 | 0.0090415 | 0.0090415 | 0.0 | 3.28 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.03 Modify | 0.00032949 | 0.00032949 | 0.00032949 | 0.0 | 0.12 Other | | 0.02392 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 76 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 328803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328803 -330.18207 -330.18207 -245.32072 83.8495 -131.31225 -688.4994 -330.18207 0 328900 -330.18564 -330.18564 9.5180757 9.2278231 8.6705345 10.655869 -330.18564 0 329000 -330.18566 -330.18566 0.39973432 0.6763043 0.51332764 0.0095710161 -330.18566 0 329100 -330.18566 -330.18566 0.3568096 0.6824822 0.044043138 0.34390345 -330.18566 0 329200 -330.18566 -330.18566 0.0096524826 0.009476416 -0.069237986 0.088719018 -330.18566 0 329269 -330.18566 -330.18566 -0.0067054324 -0.0015144353 -0.015006263 -0.0035955991 -330.18566 0 Loop time of 0.366082 on 1 procs for 466 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.182065506 -330.185655986 -330.185655986 Force two-norm initial, final = 0.906 1.99947e-05 Force max component initial, final = 0.853551 1.86006e-05 Final line search alpha, max atom move = 1 1.86006e-05 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29556 | 0.29556 | 0.29556 | 0.0 | 80.73 Neigh | 0.025724 | 0.025724 | 0.025724 | 0.0 | 7.03 Comm | 0.011951 | 0.011951 | 0.011951 | 0.0 | 3.26 Output | 9.1553e-05 | 9.1553e-05 | 9.1553e-05 | 0.0 | 0.03 Modify | 0.00040412 | 0.00040412 | 0.00040412 | 0.0 | 0.11 Other | | 0.03236 | | | 8.84 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: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 72 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 329269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329269 -330.23727 -330.23727 -259.18249 102.72112 -143.57422 -736.69436 -330.23727 0 329300 -330.24119 -330.24119 -10.118459 36.862001 -60.486262 -6.7311141 -330.24119 0 329400 -330.24149 -330.24149 -1.5433079 2.1477742 -5.2989616 -1.4787363 -330.24149 0 329500 -330.2415 -330.2415 -0.0041353686 -0.064510841 -0.090932268 0.143037 -330.2415 0 329600 -330.2415 -330.2415 -0.23773913 -0.27584697 -0.23809522 -0.1992752 -330.2415 0 329700 -330.2415 -330.2415 0.017316581 0.029055011 0.0038038354 0.019090896 -330.2415 0 329758 -330.2415 -330.2415 0.00015473913 8.5321054e-05 0.00014716582 0.00023173052 -330.2415 0 Loop time of 0.391931 on 1 procs for 489 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 = -330.237266485 -330.241504385 -330.241504385 Force two-norm initial, final = 0.972042 5.47083e-07 Force max component initial, final = 0.913111 2.87276e-07 Final line search alpha, max atom move = 1 2.87276e-07 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31224 | 0.31224 | 0.31224 | 0.0 | 79.67 Neigh | 0.031727 | 0.031727 | 0.031727 | 0.0 | 8.10 Comm | 0.013126 | 0.013126 | 0.013126 | 0.0 | 3.35 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00044036 | 0.00044036 | 0.00044036 | 0.0 | 0.11 Other | | 0.0343 | | | 8.75 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: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 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 : 329758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329758 -330.29102 -330.29102 -256.92206 108.20005 -150.77144 -728.19478 -330.29102 0 329800 -330.29519 -330.29519 -15.775411 -16.880885 -15.734836 -14.710513 -330.29519 0 329900 -330.29537 -330.29537 0.7934043 -0.26329887 9.0473913 -6.4038795 -330.29537 0 330000 -330.29538 -330.29538 -0.31016478 -0.43831136 0.092061507 -0.58424448 -330.29538 0 330100 -330.29538 -330.29538 -0.10828262 -0.13254387 -0.078757725 -0.11354628 -330.29538 0 330200 -330.29538 -330.29538 -0.00030263199 -0.00078551897 -0.0017257972 0.0016034202 -330.29538 0 330300 -330.29538 -330.29538 1.1297602e-07 1.2893417e-05 1.1330483e-05 -2.3884972e-05 -330.29538 0 330400 -330.29538 -330.29538 7.577126e-09 1.2095961e-08 -7.1306211e-09 1.7766038e-08 -330.29538 0 330460 -330.29538 -330.29538 -4.8037762e-11 -1.7745679e-10 -1.0020694e-10 1.3355045e-10 -330.29538 0 Loop time of 0.562786 on 1 procs for 702 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.29102045 -330.295378595 -330.295378595 Force two-norm initial, final = 0.964675 1.67869e-12 Force max component initial, final = 0.902382 4.1793e-13 Final line search alpha, max atom move = 1 4.1793e-13 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46224 | 0.46224 | 0.46224 | 0.0 | 82.13 Neigh | 0.030725 | 0.030725 | 0.030725 | 0.0 | 5.46 Comm | 0.017272 | 0.017272 | 0.017272 | 0.0 | 3.07 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00063419 | 0.00063419 | 0.00063419 | 0.0 | 0.11 Other | | 0.05179 | | | 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: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 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 : 330460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330460 -330.33686 -330.33686 -230.73319 103.08584 -148.53126 -646.75414 -330.33686 0 330500 -330.34044 -330.34044 7.4426615 8.3415776 4.6980168 9.2883901 -330.34044 0 330600 -330.34056 -330.34056 2.058331 2.2757237 1.2477578 2.6515117 -330.34056 0 330700 -330.34057 -330.34057 -0.46874041 -0.69695664 -0.63166973 -0.077594847 -330.34057 0 330800 -330.34057 -330.34057 -0.15051451 -0.33589205 0.059351651 -0.17500314 -330.34057 0 330900 -330.34057 -330.34057 0.0043955793 -0.074394171 -0.068025934 0.15560684 -330.34057 0 331000 -330.34057 -330.34057 -4.4089871e-06 -0.00068384369 0.00049819201 0.00017242471 -330.34057 0 331073 -330.34057 -330.34057 7.335105e-08 6.8886561e-07 -1.2721984e-06 8.0338591e-07 -330.34057 0 Loop time of 0.488579 on 1 procs for 613 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 = -330.336860066 -330.340570535 -330.340570535 Force two-norm initial, final = 0.862757 4.26032e-09 Force max component initial, final = 0.801292 1.57605e-09 Final line search alpha, max atom move = 1 1.57605e-09 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39389 | 0.39389 | 0.39389 | 0.0 | 80.62 Neigh | 0.034981 | 0.034981 | 0.034981 | 0.0 | 7.16 Comm | 0.015301 | 0.015301 | 0.015301 | 0.0 | 3.13 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00058222 | 0.00058222 | 0.00058222 | 0.0 | 0.12 Other | | 0.04372 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 331073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331073 -330.36702 -330.36702 -168.72963 93.890087 -130.42376 -469.65522 -330.36702 0 331100 -330.36903 -330.36903 -7.2489617 -5.6712569 7.8640707 -23.939699 -330.36903 0 331200 -330.36924 -330.36924 12.365688 7.5461068 22.220262 7.3306954 -330.36924 0 331300 -330.36925 -330.36925 0.22514105 -0.60545634 0.013271926 1.2676076 -330.36925 0 331400 -330.36925 -330.36925 -0.67341531 -0.6393863 -0.17531491 -1.2055447 -330.36925 0 331500 -330.36925 -330.36925 -0.00093012279 -0.0017612989 -0.00092689831 -0.00010217112 -330.36925 0 331600 -330.36925 -330.36925 -1.7912931e-07 5.1278751e-05 -5.0692001e-05 -1.1241378e-06 -330.36925 0 331700 -330.36925 -330.36925 1.2956867e-06 1.3888333e-06 1.4823137e-06 1.0159129e-06 -330.36925 0 331762 -330.36925 -330.36925 -7.3087958e-08 -6.1805369e-08 -5.5338213e-08 -1.0212029e-07 -330.36925 0 Loop time of 0.639128 on 1 procs for 689 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 = -330.367024553 -330.369245409 -330.369245409 Force two-norm initial, final = 0.638213 1.63637e-10 Force max component initial, final = 0.581764 1.26516e-10 Final line search alpha, max atom move = 1 1.26516e-10 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54598 | 0.54598 | 0.54598 | 0.0 | 85.43 Neigh | 0.025573 | 0.025573 | 0.025573 | 0.0 | 4.00 Comm | 0.016334 | 0.016334 | 0.016334 | 0.0 | 2.56 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00062823 | 0.00062823 | 0.00062823 | 0.0 | 0.10 Other | | 0.05049 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 331762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331762 -330.37407 -330.37407 -51.488367 95.004465 -89.925895 -159.54367 -330.37407 0 331800 -330.37448 -330.37448 -10.070278 -2.6479234 -10.291503 -17.271408 -330.37448 0 331900 -330.37451 -330.37451 -0.02619241 -0.74243728 0.33365186 0.3302082 -330.37451 0 332000 -330.37451 -330.37451 -0.3684804 -0.69920493 0.52726049 -0.93349675 -330.37451 0 332100 -330.37451 -330.37451 -0.31472963 -0.26415652 -0.56222203 -0.11781034 -330.37451 0 332200 -330.37451 -330.37451 0.1860893 0.3863652 0.07930964 0.092593048 -330.37451 0 332300 -330.37451 -330.37451 0.11012785 0.0038404045 0.24635178 0.08019136 -330.37451 0 332400 -330.37451 -330.37451 0.11460533 0.2321933 0.027586574 0.084036127 -330.37451 0 332500 -330.37451 -330.37451 0.029433842 0.0072005947 0.029623945 0.051476985 -330.37451 0 332600 -330.37451 -330.37451 0.0010882767 0.003463958 0.0018217075 -0.0020208355 -330.37451 0 332628 -330.37451 -330.37451 0.00017287136 -0.0014472886 -0.00023266747 0.0021985702 -330.37451 0 Loop time of 0.779639 on 1 procs for 866 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 = -330.374069442 -330.374509339 -330.374509339 Force two-norm initial, final = 0.265876 3.28687e-06 Force max component initial, final = 0.197598 2.72315e-06 Final line search alpha, max atom move = 1 2.72315e-06 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6432 | 0.6432 | 0.6432 | 0.0 | 82.50 Neigh | 0.02243 | 0.02243 | 0.02243 | 0.0 | 2.88 Comm | 0.019116 | 0.019116 | 0.019116 | 0.0 | 2.45 Output | 0.008481 | 0.008481 | 0.008481 | 0.0 | 1.09 Modify | 0.00073671 | 0.00073671 | 0.00073671 | 0.0 | 0.09 Other | | 0.08568 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 332628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332628 -330.35234 -330.35234 168.41535 147.25725 -29.802771 387.79156 -330.35234 0 332700 -330.35375 -330.35375 -29.310495 -24.486048 -32.944385 -30.501052 -330.35375 0 332800 -330.35377 -330.35377 2.3718788 2.4663373 2.427862 2.2214372 -330.35377 0 332900 -330.35378 -330.35378 1.8733461 0.75134064 1.9130376 2.9556599 -330.35378 0 333000 -330.35378 -330.35378 0.28460621 -0.090830795 0.39174322 0.55290621 -330.35378 0 333100 -330.35378 -330.35378 0.046051065 0.13099796 -0.047280245 0.054435478 -330.35378 0 333200 -330.35378 -330.35378 -0.024762786 -0.063926414 0.037136114 -0.047498058 -330.35378 0 333300 -330.35378 -330.35378 -0.0055931444 0.010443715 -0.051095811 0.023872663 -330.35378 0 333400 -330.35378 -330.35378 -0.019834797 -0.028952911 -0.025218041 -0.0053334375 -330.35378 0 333500 -330.35378 -330.35378 -2.8128379e-05 -4.2890591e-06 -6.8856023e-05 -1.1240055e-05 -330.35378 0 333600 -330.35378 -330.35378 -2.5485842e-05 -0.00010056121 -1.4895355e-05 3.8999042e-05 -330.35378 0 333627 -330.35378 -330.35378 1.2159504e-05 7.1952457e-06 1.6013251e-05 1.3270016e-05 -330.35378 0 Loop time of 1.02535 on 1 procs for 999 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 = -330.352340993 -330.353777076 -330.353777076 Force two-norm initial, final = 0.536073 2.79917e-08 Force max component initial, final = 0.480264 1.98365e-08 Final line search alpha, max atom move = 1 1.98365e-08 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85275 | 0.85275 | 0.85275 | 0.0 | 83.17 Neigh | 0.03617 | 0.03617 | 0.03617 | 0.0 | 3.53 Comm | 0.022928 | 0.022928 | 0.022928 | 0.0 | 2.24 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.02 Modify | 0.00097346 | 0.00097346 | 0.00097346 | 0.0 | 0.09 Other | | 0.1123 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 59 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 333627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333627 -330.30347 -330.30347 339.29633 153.32316 15.860037 848.70579 -330.30347 0 333700 -330.30869 -330.30869 5.7803989 8.5716358 0.83595914 7.9336017 -330.30869 0 333800 -330.30876 -330.30876 0.038688259 -0.066672569 0.012961502 0.16977584 -330.30876 0 333900 -330.30876 -330.30876 -0.37499739 -0.37500718 -0.33594167 -0.41404331 -330.30876 0 334000 -330.30876 -330.30876 -0.64486489 -0.71306081 -0.45634881 -0.76518504 -330.30876 0 334100 -330.30876 -330.30876 -0.086129765 -0.1995687 0.0077054405 -0.06652604 -330.30876 0 334200 -330.30876 -330.30876 -0.11832869 -0.24729178 0.03039259 -0.13808687 -330.30876 0 334300 -330.30876 -330.30876 -0.42073416 -0.32930225 -0.55291356 -0.37998666 -330.30876 0 334400 -330.30876 -330.30876 0.17205477 0.25522155 -0.00049176233 0.26143452 -330.30876 0 334500 -330.30876 -330.30876 0.0038373495 -0.0029174923 0.0021419867 0.012287554 -330.30876 0 334600 -330.30876 -330.30876 -0.0026144299 -0.0029582296 -0.0034909573 -0.0013941029 -330.30876 0 334613 -330.30876 -330.30876 -0.0019912367 0.0099292248 -0.0028950016 -0.013007933 -330.30876 0 Loop time of 1.0772 on 1 procs for 986 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 = -330.303473791 -330.308764568 -330.308764568 Force two-norm initial, final = 1.10998 2.08876e-05 Force max component initial, final = 1.05123 1.61093e-05 Final line search alpha, max atom move = 1 1.61093e-05 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88537 | 0.88537 | 0.88537 | 0.0 | 82.19 Neigh | 0.029418 | 0.029418 | 0.029418 | 0.0 | 2.73 Comm | 0.041452 | 0.041452 | 0.041452 | 0.0 | 3.85 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.02 Modify | 0.0010574 | 0.0010574 | 0.0010574 | 0.0 | 0.10 Other | | 0.1197 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 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 : 334613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334613 -330.23755 -330.23755 400.24566 90.361407 39.274928 1071.1007 -330.23755 0 334700 -330.2454 -330.2454 -2.8552568 -1.0482622 8.558382 -16.07589 -330.2454 0 334800 -330.24547 -330.24547 0.58089133 0.25295525 -1.1351341 2.6248528 -330.24547 0 334900 -330.24547 -330.24547 0.1923222 0.46803149 0.39885778 -0.28992269 -330.24547 0 335000 -330.24547 -330.24547 -1.042304 -1.1957261 -1.1680776 -0.7631082 -330.24547 0 335100 -330.24547 -330.24547 0.061293305 0.17263246 -0.064777418 0.076024872 -330.24547 0 335200 -330.24547 -330.24547 -0.16493673 -0.11933233 -0.22797641 -0.14750145 -330.24547 0 335300 -330.24547 -330.24547 -0.03113358 -0.050023746 -0.014201997 -0.029174997 -330.24547 0 335400 -330.24547 -330.24547 0.021941176 0.014038913 0.033248194 0.018536423 -330.24547 0 335500 -330.24547 -330.24547 0.00063115148 0.0006975879 0.00060477984 0.00059108669 -330.24547 0 335600 -330.24547 -330.24547 8.8369886e-05 4.5876081e-05 0.00015002806 6.9205515e-05 -330.24547 0 335700 -330.24547 -330.24547 -2.1068296e-07 -2.2982868e-07 -1.9751441e-07 -2.0470578e-07 -330.24547 0 335800 -330.24547 -330.24547 4.5720823e-09 6.8207675e-09 -3.67016e-09 1.0565639e-08 -330.24547 0 335810 -330.24547 -330.24547 2.5099145e-09 2.4181936e-09 1.8314014e-09 3.2801485e-09 -330.24547 0 Loop time of 1.40404 on 1 procs for 1197 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 = -330.237548466 -330.245469929 -330.245469929 Force two-norm initial, final = 1.38528 6.05785e-12 Force max component initial, final = 1.32702 4.06301e-12 Final line search alpha, max atom move = 1 4.06301e-12 Iterations, force evaluations = 1197 2394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1994 | 1.1994 | 1.1994 | 0.0 | 85.43 Neigh | 0.038013 | 0.038013 | 0.038013 | 0.0 | 2.71 Comm | 0.029591 | 0.029591 | 0.029591 | 0.0 | 2.11 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.01 Modify | 0.001133 | 0.001133 | 0.001133 | 0.0 | 0.08 Other | | 0.1357 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 82 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 335810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335810 -330.1622 -330.1622 410.59538 17.94758 48.816228 1165.0223 -330.1622 0 335900 -330.17117 -330.17117 3.8151051 1.5413415 2.8048888 7.0990849 -330.17117 0 336000 -330.17122 -330.17122 -0.10470523 -0.14224587 1.4925654 -1.6644352 -330.17122 0 336100 -330.17122 -330.17122 0.3471552 0.13260275 1.0170721 -0.10820921 -330.17122 0 336200 -330.17122 -330.17122 0.0020142192 -0.17358472 0.22103721 -0.041409828 -330.17122 0 336300 -330.17122 -330.17122 0.00050670588 0.00025345824 0.00059291634 0.00067374305 -330.17122 0 336400 -330.17122 -330.17122 3.6418298e-07 1.1022107e-06 4.1238656e-07 -4.2204828e-07 -330.17122 0 336500 -330.17122 -330.17122 -5.247911e-07 -2.4886491e-07 -4.9053273e-07 -8.3497565e-07 -330.17122 0 336600 -330.17122 -330.17122 2.6305077e-09 1.9350229e-09 6.7092361e-09 -7.527359e-10 -330.17122 0 336636 -330.17122 -330.17122 1.6193916e-08 2.6141031e-08 9.697801e-09 1.2742914e-08 -330.17122 0 Loop time of 0.638891 on 1 procs for 826 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 = -330.162199063 -330.171216854 -330.171216854 Force two-norm initial, final = 1.50199 3.83846e-11 Force max component initial, final = 1.4438 3.24137e-11 Final line search alpha, max atom move = 1 3.24137e-11 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52517 | 0.52517 | 0.52517 | 0.0 | 82.20 Neigh | 0.036251 | 0.036251 | 0.036251 | 0.0 | 5.67 Comm | 0.019572 | 0.019572 | 0.019572 | 0.0 | 3.06 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.03 Modify | 0.00074959 | 0.00074959 | 0.00074959 | 0.0 | 0.12 Other | | 0.05698 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 127.103 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 : 336636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336636 -330.08371 -330.08371 399.51101 -35.336393 52.387513 1181.4819 -330.08371 0 336700 -330.09247 -330.09247 2.7427234 -8.4840264 14.499779 2.2124177 -330.09247 0 336800 -330.09267 -330.09267 0.2675826 -11.398366 5.2014626 6.9996508 -330.09267 0 336900 -330.09268 -330.09268 1.0940165 0.95566656 2.5443828 -0.21799993 -330.09268 0 337000 -330.09268 -330.09268 -0.78212313 -0.36630667 -1.4137544 -0.56630833 -330.09268 0 337100 -330.09268 -330.09268 0.0057636254 0.047085791 -0.068856687 0.039061772 -330.09268 0 337200 -330.09268 -330.09268 0.0001245762 -0.00042602958 0.00028702888 0.0005127293 -330.09268 0 337273 -330.09268 -330.09268 -0.00011440125 -0.00021522944 -0.00055365587 0.00042568156 -330.09268 0 Loop time of 0.512795 on 1 procs for 637 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 = -330.083707222 -330.092681799 -330.092681799 Force two-norm initial, final = 1.52293 9.1196e-07 Force max component initial, final = 1.46462 6.86516e-07 Final line search alpha, max atom move = 1 6.86516e-07 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40886 | 0.40886 | 0.40886 | 0.0 | 79.73 Neigh | 0.040723 | 0.040723 | 0.040723 | 0.0 | 7.94 Comm | 0.016693 | 0.016693 | 0.016693 | 0.0 | 3.26 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00060129 | 0.00060129 | 0.00060129 | 0.0 | 0.12 Other | | 0.04579 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 110 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 337273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337273 -330.0073 -330.0073 380.88093 -58.703258 55.179872 1146.1662 -330.0073 0 337300 -330.01509 -330.01509 32.204532 67.166561 28.691914 0.75512217 -330.01509 0 337400 -330.01549 -330.01549 -0.94841428 -6.7661549 1.0051397 2.9157724 -330.01549 0 337500 -330.01549 -330.01549 -0.11028707 0.19976077 -0.73155061 0.20092862 -330.01549 0 337600 -330.01549 -330.01549 0.42654189 0.40247967 0.15192967 0.72521633 -330.01549 0 337700 -330.01549 -330.01549 9.3667528e-05 -0.0001767145 0.00048526002 -2.7542943e-05 -330.01549 0 337800 -330.01549 -330.01549 0.00017564188 0.00015428927 0.00017186493 0.00020077145 -330.01549 0 337900 -330.01549 -330.01549 6.2409756e-07 -3.9741071e-06 1.8061236e-07 5.6657874e-06 -330.01549 0 337990 -330.01549 -330.01549 -6.8592926e-08 -6.6146117e-08 -5.8303088e-08 -8.1329574e-08 -330.01549 0 Loop time of 0.551191 on 1 procs for 717 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 = -330.007296928 -330.015488113 -330.015488113 Force two-norm initial, final = 1.47757 2.11346e-10 Force max component initial, final = 1.42125 1.00828e-10 Final line search alpha, max atom move = 1 1.00828e-10 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45614 | 0.45614 | 0.45614 | 0.0 | 82.76 Neigh | 0.02822 | 0.02822 | 0.02822 | 0.0 | 5.12 Comm | 0.016963 | 0.016963 | 0.016963 | 0.0 | 3.08 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00061393 | 0.00061393 | 0.00061393 | 0.0 | 0.11 Other | | 0.04914 | | | 8.91 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: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 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 : 337990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337990 -329.9371 -329.9371 356.61512 -57.757963 57.76192 1069.8414 -329.9371 0 338000 -329.94306 -329.94306 19.800082 -356.31189 120.56592 295.14621 -329.94306 0 338100 -329.94402 -329.94402 -30.638297 -20.550783 -24.279492 -47.084617 -329.94402 0 338200 -329.94405 -329.94405 2.2008983 1.4515694 3.3821375 1.7689881 -329.94405 0 338300 -329.94405 -329.94405 0.030462544 0.10026911 0.026375041 -0.035256517 -329.94405 0 338400 -329.94405 -329.94405 0.00062545459 0.01075512 -0.0071151137 -0.0017636428 -329.94405 0 338500 -329.94405 -329.94405 -8.9599573e-06 2.5030236e-06 -9.1239791e-07 -2.8470498e-05 -329.94405 0 338600 -329.94405 -329.94405 4.3513307e-09 4.9940867e-08 -3.3094866e-08 -3.7920098e-09 -329.94405 0 338676 -329.94405 -329.94405 8.8225828e-10 -1.219125e-09 2.557284e-09 1.3086158e-09 -329.94405 0 Loop time of 0.563552 on 1 procs for 686 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 = -329.937099152 -329.944046221 -329.944046221 Force two-norm initial, final = 1.3785 5.61833e-12 Force max component initial, final = 1.32699 3.17278e-12 Final line search alpha, max atom move = 1 3.17278e-12 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46434 | 0.46434 | 0.46434 | 0.0 | 82.39 Neigh | 0.034626 | 0.034626 | 0.034626 | 0.0 | 6.14 Comm | 0.016555 | 0.016555 | 0.016555 | 0.0 | 2.94 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00060129 | 0.00060129 | 0.00060129 | 0.0 | 0.11 Other | | 0.04732 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14687 ave 14687 max 14687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14687 Ave neighs/atom = 126.612 Neighbor list builds = 95 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 338676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338676 -329.87579 -329.87579 320.27729 -52.38213 56.328514 956.88549 -329.87579 0 338700 -329.88092 -329.88092 27.927666 15.663529 39.433882 28.685587 -329.88092 0 338800 -329.88122 -329.88122 9.7257463 25.704652 2.9399688 0.53261842 -329.88122 0 338900 -329.88123 -329.88123 -0.18493874 -0.3395824 -0.19914517 -0.016088658 -329.88123 0 339000 -329.88123 -329.88123 -0.68028744 0.0085047165 -1.4869609 -0.56240611 -329.88123 0 339100 -329.88123 -329.88123 -0.020072096 -0.022450596 -0.032335713 -0.005429978 -329.88123 0 339200 -329.88123 -329.88123 -0.0035003176 0.036284388 -0.019521557 -0.027263784 -329.88123 0 339237 -329.88123 -329.88123 0.0061925196 0.0055782432 0.0081190325 0.004880283 -329.88123 0 Loop time of 0.44749 on 1 procs for 561 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 = -329.875789019 -329.88122682 -329.88122682 Force two-norm initial, final = 1.23234 1.40978e-05 Force max component initial, final = 1.18722 1.00759e-05 Final line search alpha, max atom move = 1 1.00759e-05 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35867 | 0.35867 | 0.35867 | 0.0 | 80.15 Neigh | 0.034976 | 0.034976 | 0.034976 | 0.0 | 7.82 Comm | 0.014227 | 0.014227 | 0.014227 | 0.0 | 3.18 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.03 Modify | 0.00050974 | 0.00050974 | 0.00050974 | 0.0 | 0.11 Other | | 0.03899 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14687 ave 14687 max 14687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14687 Ave neighs/atom = 126.612 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 : 339237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339237 -329.82436 -329.82436 269.59925 -54.797782 48.954235 814.64129 -329.82436 0 339300 -329.82815 -329.82815 7.3067452 8.4292022 5.0100549 8.4809786 -329.82815 0 339400 -329.82823 -329.82823 0.97701289 -0.040333193 0.45249875 2.5188731 -329.82823 0 339500 -329.82823 -329.82823 0.13120087 0.34662879 0.80554075 -0.75856694 -329.82823 0 339600 -329.82823 -329.82823 -0.028540946 0.29975847 -0.39757296 0.01219165 -329.82823 0 339700 -329.82823 -329.82823 -0.0011288878 -0.0025976547 0.0027592116 -0.0035482204 -329.82823 0 339800 -329.82823 -329.82823 -0.00081182509 -0.00071859663 -0.00083225321 -0.00088462543 -329.82823 0 339900 -329.82823 -329.82823 -3.6478767e-08 -1.0791355e-07 -2.32092e-08 2.1686447e-08 -329.82823 0 340000 -329.82823 -329.82823 1.5975372e-08 -1.8172217e-08 6.5186372e-08 9.1196004e-10 -329.82823 0 340043 -329.82823 -329.82823 4.6117295e-09 3.8512513e-09 5.4218871e-09 4.5620501e-09 -329.82823 0 Loop time of 0.672256 on 1 procs for 806 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 = -329.824355462 -329.828234444 -329.828234444 Force two-norm initial, final = 1.0493 1.19024e-11 Force max component initial, final = 1.01101 6.73022e-12 Final line search alpha, max atom move = 1 6.73022e-12 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56118 | 0.56118 | 0.56118 | 0.0 | 83.48 Neigh | 0.031595 | 0.031595 | 0.031595 | 0.0 | 4.70 Comm | 0.019661 | 0.019661 | 0.019661 | 0.0 | 2.92 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00076985 | 0.00076985 | 0.00076985 | 0.0 | 0.11 Other | | 0.05891 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 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 : 340043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340043 -329.78274 -329.78274 213.79314 -53.856307 38.730348 656.50539 -329.78274 0 340100 -329.78516 -329.78516 -26.642541 -17.284685 -44.261694 -18.381244 -329.78516 0 340200 -329.78523 -329.78523 -0.07336623 -0.015845259 -0.020549064 -0.18370437 -329.78523 0 340300 -329.78523 -329.78523 0.11232184 0.34798702 -0.0052021725 -0.0058193322 -329.78523 0 340400 -329.78523 -329.78523 0.0071283657 0.0020336257 0.0047496306 0.014601841 -329.78523 0 340498 -329.78523 -329.78523 6.6903726e-05 7.9283536e-05 0.00060877704 -0.0004873494 -329.78523 0 Loop time of 0.441981 on 1 procs for 455 steps with 116 atoms 84.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.782736055 -329.785233457 -329.785233457 Force two-norm initial, final = 0.84606 1.5022e-06 Force max component initial, final = 0.814937 7.55819e-07 Final line search alpha, max atom move = 1 7.55819e-07 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35449 | 0.35449 | 0.35449 | 0.0 | 80.21 Neigh | 0.03155 | 0.03155 | 0.03155 | 0.0 | 7.14 Comm | 0.012384 | 0.012384 | 0.012384 | 0.0 | 2.80 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.00045896 | 0.00045896 | 0.00045896 | 0.0 | 0.10 Other | | 0.04302 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 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 : 340498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340498 -329.75089 -329.75089 162.88627 -34.486817 28.784192 494.36143 -329.75089 0 340500 -329.75103 -329.75103 -10.948913 9.9183441 15.102998 -57.86808 -329.75103 0 340600 -329.7523 -329.7523 -6.0403777 7.5855147 -17.42796 -8.2786878 -329.7523 0 340700 -329.7523 -329.7523 -0.12358735 -0.84576944 0.55159413 -0.076586761 -329.7523 0 340800 -329.7523 -329.7523 -0.0019507894 0.0050846278 0.0066891016 -0.017626098 -329.7523 0 340900 -329.7523 -329.7523 -1.6290992e-05 0.00096912177 -0.00018806368 -0.00082993106 -329.7523 0 341000 -329.7523 -329.7523 4.3693057e-05 1.4853272e-05 4.2625866e-05 7.3600033e-05 -329.7523 0 341047 -329.7523 -329.7523 -4.449469e-08 1.762081e-06 -2.1407492e-06 2.4518414e-07 -329.7523 0 Loop time of 0.415688 on 1 procs for 549 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.750886071 -329.752302426 -329.752302426 Force two-norm initial, final = 0.636405 3.47213e-09 Force max component initial, final = 0.613775 2.65821e-09 Final line search alpha, max atom move = 1 2.65821e-09 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33781 | 0.33781 | 0.33781 | 0.0 | 81.27 Neigh | 0.027155 | 0.027155 | 0.027155 | 0.0 | 6.53 Comm | 0.013145 | 0.013145 | 0.013145 | 0.0 | 3.16 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.03 Modify | 0.00045657 | 0.00045657 | 0.00045657 | 0.0 | 0.11 Other | | 0.037 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 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 : 341047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341047 -329.72929 -329.72929 115.98259 -2.841058 19.475272 331.31354 -329.72929 0 341100 -329.72992 -329.72992 2.128771 -5.8943642 10.532919 1.7477584 -329.72992 0 341200 -329.72994 -329.72994 -0.0033567446 -0.11342409 -0.40393834 0.5072922 -329.72994 0 341300 -329.72994 -329.72994 -0.30886733 -0.37864179 -0.57351116 0.025550967 -329.72994 0 341400 -329.72994 -329.72994 0.024825603 -0.062299311 0.35128753 -0.21451141 -329.72994 0 341500 -329.72994 -329.72994 0.0057061055 -0.012118086 -0.0096431257 0.038879528 -329.72994 0 341600 -329.72994 -329.72994 0.0011432318 0.0010990554 0.0010925669 0.001238073 -329.72994 0 341700 -329.72994 -329.72994 -2.2934343e-07 -1.1035043e-06 1.1644402e-06 -7.489662e-07 -329.72994 0 341796 -329.72994 -329.72994 8.4920893e-09 6.7336152e-08 -2.1109425e-08 -2.0750459e-08 -329.72994 0 Loop time of 0.573006 on 1 procs for 749 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 = -329.729294515 -329.729939589 -329.729939589 Force two-norm initial, final = 0.425647 1.39906e-10 Force max component initial, final = 0.411401 8.36231e-11 Final line search alpha, max atom move = 1 8.36231e-11 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49176 | 0.49176 | 0.49176 | 0.0 | 85.82 Neigh | 0.014124 | 0.014124 | 0.014124 | 0.0 | 2.46 Comm | 0.016101 | 0.016101 | 0.016101 | 0.0 | 2.81 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.02 Modify | 0.00065303 | 0.00065303 | 0.00065303 | 0.0 | 0.11 Other | | 0.05024 | | | 8.77 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: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 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 : 341796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341796 -329.7187 -329.7187 61.866097 12.869662 9.8279988 162.90063 -329.7187 0 341800 -329.71874 -329.71874 -42.094318 -111.30286 -104.37271 89.392613 -329.71874 0 341900 -329.71887 -329.71887 0.86479625 -1.1069474 0.28565018 3.415686 -329.71887 0 342000 -329.71887 -329.71887 0.2027256 -0.177262 0.093972522 0.69146627 -329.71887 0 342100 -329.71887 -329.71887 -0.22383506 -0.26749392 -0.44392098 0.039909728 -329.71887 0 342200 -329.71887 -329.71887 -0.25724431 -0.33687805 -0.14853974 -0.28631513 -329.71887 0 342300 -329.71887 -329.71887 0.0023228997 0.0023210735 0.0023671156 0.00228051 -329.71887 0 342358 -329.71887 -329.71887 0.00076571341 0.0026932162 0.00076085028 -0.0011569262 -329.71887 0 Loop time of 0.415842 on 1 procs for 562 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 = -329.718702647 -329.718869908 -329.718869908 Force two-norm initial, final = 0.210281 3.7899e-06 Force max component initial, final = 0.202299 3.34475e-06 Final line search alpha, max atom move = 1 3.34475e-06 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35469 | 0.35469 | 0.35469 | 0.0 | 85.29 Neigh | 0.0094621 | 0.0094621 | 0.0094621 | 0.0 | 2.28 Comm | 0.012236 | 0.012236 | 0.012236 | 0.0 | 2.94 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00051785 | 0.00051785 | 0.00051785 | 0.0 | 0.12 Other | | 0.03885 | | | 9.34 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: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 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 : 342358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342358 -329.7195 -329.7195 -3.8096196 -0.27423135 -0.34684832 -10.807779 -329.7195 0 342400 -329.71951 -329.71951 0.26517388 0.17168967 0.35257184 0.27126012 -329.71951 0 342500 -329.71951 -329.71951 -0.021441972 -0.18318783 0.12241609 -0.003554172 -329.71951 0 342600 -329.71951 -329.71951 0.0086364605 -0.13045212 0.15672771 -0.00036621358 -329.71951 0 342700 -329.71951 -329.71951 -0.0055355776 -0.08957122 0.027693222 0.045271265 -329.71951 0 342800 -329.71951 -329.71951 8.4062738e-05 -0.00032898152 -0.0010223122 0.001603482 -329.71951 0 342900 -329.71951 -329.71951 9.5798949e-07 2.8509402e-05 -1.9769841e-05 -5.8655918e-06 -329.71951 0 343000 -329.71951 -329.71951 4.320781e-09 4.2176527e-09 4.5004618e-09 4.2442284e-09 -329.71951 0 343023 -329.71951 -329.71951 -3.4274724e-08 -5.8495521e-08 -4.2487345e-09 -4.0079917e-08 -329.71951 0 Loop time of 0.494365 on 1 procs for 665 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 = -329.719498156 -329.719513273 -329.719513273 Force two-norm initial, final = 0.0210391 9.12923e-11 Force max component initial, final = 0.0134224 7.26467e-11 Final line search alpha, max atom move = 1 7.26467e-11 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43151 | 0.43151 | 0.43151 | 0.0 | 87.29 Neigh | 0.0044551 | 0.0044551 | 0.0044551 | 0.0 | 0.90 Comm | 0.013466 | 0.013466 | 0.013466 | 0.0 | 2.72 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.03 Modify | 0.00057483 | 0.00057483 | 0.00057483 | 0.0 | 0.12 Other | | 0.04422 | | | 8.95 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: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 343023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343023 -329.73158 -329.73158 -66.33855 -11.192025 -10.013817 -177.80981 -329.73158 0 343100 -329.73179 -329.73179 2.5379296 2.7377041 -2.6111043 7.487189 -329.73179 0 343200 -329.73179 -329.73179 1.137396 1.1794735 0.84286524 1.3898492 -329.73179 0 343300 -329.73179 -329.73179 0.59614793 0.56014256 0.71182529 0.51647595 -329.73179 0 343400 -329.73179 -329.73179 -0.45792041 -0.066472586 -0.34997343 -0.95731522 -329.73179 0 343438 -329.73179 -329.73179 0.061878023 0.057387259 0.073275627 0.054971182 -329.73179 0 Loop time of 0.299413 on 1 procs for 415 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 = -329.731577752 -329.731787278 -329.731787278 Force two-norm initial, final = 0.22955 0.000155081 Force max component initial, final = 0.220825 9.09961e-05 Final line search alpha, max atom move = 1 9.09961e-05 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25451 | 0.25451 | 0.25451 | 0.0 | 85.00 Neigh | 0.010265 | 0.010265 | 0.010265 | 0.0 | 3.43 Comm | 0.0084991 | 0.0084991 | 0.0084991 | 0.0 | 2.84 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.02 Modify | 0.00032687 | 0.00032687 | 0.00032687 | 0.0 | 0.11 Other | | 0.02575 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 343438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343438 -329.75443 -329.75443 -113.8132 6.3127448 -18.242474 -329.50987 -329.75443 0 343500 -329.75512 -329.75512 -6.8207896 1.9578973 -14.386901 -8.0333656 -329.75512 0 343600 -329.75512 -329.75512 0.032379242 -0.5691953 0.64121102 0.025122006 -329.75512 0 343700 -329.75512 -329.75512 0.016792711 -0.010989232 0.023755629 0.037611737 -329.75512 0 343800 -329.75512 -329.75512 -0.082161755 -0.11687153 -0.045262832 -0.084350901 -329.75512 0 343900 -329.75512 -329.75512 2.6583381e-07 -1.0357581e-05 3.9561552e-06 7.1989272e-06 -329.75512 0 344000 -329.75512 -329.75512 3.7515818e-08 9.9187164e-09 6.5894444e-08 3.6734293e-08 -329.75512 0 344067 -329.75512 -329.75512 -5.2264164e-08 -1.3299479e-08 -3.0690275e-08 -1.1280274e-07 -329.75512 0 Loop time of 0.639704 on 1 procs for 629 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 = -329.754429944 -329.755124282 -329.755124282 Force two-norm initial, final = 0.423883 1.46719e-10 Force max component initial, final = 0.4092 1.40087e-10 Final line search alpha, max atom move = 1 1.40087e-10 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47967 | 0.47967 | 0.47967 | 0.0 | 74.98 Neigh | 0.050613 | 0.050613 | 0.050613 | 0.0 | 7.91 Comm | 0.037822 | 0.037822 | 0.037822 | 0.0 | 5.91 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00057173 | 0.00057173 | 0.00057173 | 0.0 | 0.09 Other | | 0.07092 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 54 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 : 344067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344067 -329.78734 -329.78734 -154.41357 34.175154 -25.801171 -471.61469 -329.78734 0 344100 -329.7887 -329.7887 30.707037 33.51413 43.46681 15.140172 -329.7887 0 344200 -329.78877 -329.78877 -0.27011883 0.91944201 -0.20273829 -1.5270602 -329.78877 0 344300 -329.78877 -329.78877 0.053826127 -0.16858608 -0.28462635 0.61469082 -329.78877 0 344400 -329.78877 -329.78877 -0.0087468321 -0.020022923 -0.0033017474 -0.0029158259 -329.78877 0 344500 -329.78877 -329.78877 -2.8588066e-05 -0.00030854568 0.00042702782 -0.00020424634 -329.78877 0 344600 -329.78877 -329.78877 1.3353737e-07 1.174805e-06 8.069017e-09 -7.8226193e-07 -329.78877 0 344700 -329.78877 -329.78877 8.8442854e-09 -2.7554658e-08 1.0916711e-08 4.3170803e-08 -329.78877 0 344751 -329.78877 -329.78877 3.9525189e-10 3.1928437e-10 -6.3335091e-09 7.1999804e-09 -329.78877 0 Loop time of 0.523196 on 1 procs for 684 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.787335954 -329.788773807 -329.788773807 Force two-norm initial, final = 0.607727 1.23803e-11 Force max component initial, final = 0.585612 8.94086e-12 Final line search alpha, max atom move = 1 8.94086e-12 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43434 | 0.43434 | 0.43434 | 0.0 | 83.02 Neigh | 0.022102 | 0.022102 | 0.022102 | 0.0 | 4.22 Comm | 0.016204 | 0.016204 | 0.016204 | 0.0 | 3.10 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.03 Modify | 0.00067639 | 0.00067639 | 0.00067639 | 0.0 | 0.13 Other | | 0.04972 | | | 9.50 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: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 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 : 344751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344751 -329.82994 -329.82994 -199.92372 46.110226 -33.691701 -612.18968 -329.82994 0 344800 -329.83232 -329.83232 -31.363855 -24.488297 -44.98155 -24.621718 -329.83232 0 344900 -329.83241 -329.83241 -4.3885357 -3.2160554 -4.2624542 -5.6870976 -329.83241 0 345000 -329.83241 -329.83241 -0.0037671065 -0.22847965 0.032685911 0.18449242 -329.83241 0 345100 -329.83241 -329.83241 -0.027133689 -0.019588452 -0.018223325 -0.04358929 -329.83241 0 345200 -329.83241 -329.83241 -5.172741e-05 -5.5696724e-05 -3.8145848e-05 -6.1339658e-05 -329.83241 0 345233 -329.83241 -329.83241 3.5524252e-05 -0.00051026139 -0.00017062032 0.00078745447 -329.83241 0 Loop time of 0.384044 on 1 procs for 482 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.829941103 -329.832408449 -329.832408449 Force two-norm initial, final = 0.788695 1.18843e-06 Force max component initial, final = 0.76006 9.77741e-07 Final line search alpha, max atom move = 1 9.77741e-07 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30406 | 0.30406 | 0.30406 | 0.0 | 79.17 Neigh | 0.032139 | 0.032139 | 0.032139 | 0.0 | 8.37 Comm | 0.012522 | 0.012522 | 0.012522 | 0.0 | 3.26 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00041652 | 0.00041652 | 0.00041652 | 0.0 | 0.11 Other | | 0.03481 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 345233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345233 -329.88249 -329.88249 -251.0136 39.545196 -41.993603 -750.59241 -329.88249 0 345300 -329.88621 -329.88621 -22.577815 -9.3324158 -35.392776 -23.008254 -329.88621 0 345400 -329.88628 -329.88628 -2.0037849 -4.2748105 -3.003585 1.2670408 -329.88628 0 345500 -329.88628 -329.88628 -0.63782863 -0.32207844 -0.46887751 -1.12253 -329.88628 0 345600 -329.88628 -329.88628 -1.8077828 -3.7726981 -2.5050532 0.85440307 -329.88628 0 345700 -329.88628 -329.88628 0.015346031 0.025138431 0.0028859677 0.018013696 -329.88628 0 345800 -329.88628 -329.88628 2.1195745e-06 -1.8272037e-05 2.4911201e-05 -2.8044034e-07 -329.88628 0 345893 -329.88628 -329.88628 1.0458502e-05 1.010223e-05 1.1026039e-05 1.0247238e-05 -329.88628 0 Loop time of 0.885925 on 1 procs for 660 steps with 116 atoms 64.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.882494182 -329.886284515 -329.886284515 Force two-norm initial, final = 0.965355 2.25406e-08 Force max component initial, final = 0.931721 1.36836e-08 Final line search alpha, max atom move = 1 1.36836e-08 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73194 | 0.73194 | 0.73194 | 0.0 | 82.62 Neigh | 0.060623 | 0.060623 | 0.060623 | 0.0 | 6.84 Comm | 0.03881 | 0.03881 | 0.03881 | 0.0 | 4.38 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.01 Modify | 0.00073099 | 0.00073099 | 0.00073099 | 0.0 | 0.08 Other | | 0.0537 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 345893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345893 -329.94535 -329.94535 -296.68591 32.204778 -48.13608 -874.12642 -329.94535 0 345900 -329.94945 -329.94945 -34.255082 -50.405784 14.79906 -67.158522 -329.94945 0 346000 -329.95059 -329.95059 26.961752 44.167233 13.90882 22.809203 -329.95059 0 346100 -329.95062 -329.95062 0.33189976 -0.071699045 -0.015273111 1.0826714 -329.95062 0 346200 -329.95062 -329.95062 0.52491358 0.97417132 0.87467679 -0.27410739 -329.95062 0 346300 -329.95062 -329.95062 -0.00056725515 -0.073465082 0.037780228 0.033983089 -329.95062 0 346400 -329.95062 -329.95062 8.8556839e-05 -0.00054950433 0.00096444009 -0.00014926524 -329.95062 0 346500 -329.95062 -329.95062 -1.492226e-06 -1.0960057e-05 -7.8616072e-06 1.4344986e-05 -329.95062 0 346600 -329.95062 -329.95062 -6.6038082e-09 1.2912486e-08 1.6482306e-07 -1.9754697e-07 -329.95062 0 346641 -329.95062 -329.95062 -2.1052844e-08 -2.4196973e-08 -5.4068117e-08 1.5106558e-08 -329.95062 0 Loop time of 0.724147 on 1 procs for 748 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.945346183 -329.950623152 -329.950623152 Force two-norm initial, final = 1.12328 1.0249e-10 Force max component initial, final = 1.08481 6.70815e-11 Final line search alpha, max atom move = 1 6.70815e-11 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57503 | 0.57503 | 0.57503 | 0.0 | 79.41 Neigh | 0.05199 | 0.05199 | 0.05199 | 0.0 | 7.18 Comm | 0.024448 | 0.024448 | 0.024448 | 0.0 | 3.38 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.02 Modify | 0.00086355 | 0.00086355 | 0.00086355 | 0.0 | 0.12 Other | | 0.07164 | | | 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: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 346641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346641 -330.01778 -330.01778 -324.92891 37.417723 -49.374217 -962.83022 -330.01778 0 346700 -330.02432 -330.02432 -37.270869 -67.850665 -45.582408 1.6204656 -330.02432 0 346800 -330.02441 -330.02441 5.2379553 3.0821845 8.9754584 3.656223 -330.02441 0 346900 -330.02441 -330.02441 1.1579326 0.58123498 1.4277977 1.464765 -330.02441 0 347000 -330.02441 -330.02441 -0.37947993 -0.26989842 -0.4925962 -0.37594517 -330.02441 0 347100 -330.02441 -330.02441 -0.036608554 -0.04810634 -0.051434015 -0.010285306 -330.02441 0 347200 -330.02441 -330.02441 -0.068578635 -0.12103951 0.058514514 -0.1432109 -330.02441 0 347300 -330.02441 -330.02441 -0.0040347449 -0.0044915328 -0.006262232 -0.00135047 -330.02441 0 347400 -330.02441 -330.02441 7.7738872e-05 8.743654e-05 7.9707623e-05 6.6072453e-05 -330.02441 0 347500 -330.02441 -330.02441 2.053818e-08 2.733726e-08 3.5076795e-08 -7.9951625e-10 -330.02441 0 347563 -330.02441 -330.02441 -1.0026687e-08 -5.6397526e-09 -1.4306156e-08 -1.0134153e-08 -330.02441 0 Loop time of 0.906331 on 1 procs for 922 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 = -330.017775769 -330.024413213 -330.024413213 Force two-norm initial, final = 1.23771 3.19398e-11 Force max component initial, final = 1.19457 1.77443e-11 Final line search alpha, max atom move = 1 1.77443e-11 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7438 | 0.7438 | 0.7438 | 0.0 | 82.07 Neigh | 0.037184 | 0.037184 | 0.037184 | 0.0 | 4.10 Comm | 0.027224 | 0.027224 | 0.027224 | 0.0 | 3.00 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.02 Modify | 0.0010691 | 0.0010691 | 0.0010691 | 0.0 | 0.12 Other | | 0.09687 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 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 : 347563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347563 -330.09699 -330.09699 -335.1441 44.558785 -47.332051 -1002.659 -330.09699 0 347600 -330.10423 -330.10423 -17.049971 -18.249433 -18.163031 -14.73745 -330.10423 0 347700 -330.10454 -330.10454 -1.4727805 -31.082221 12.908179 13.755701 -330.10454 0 347800 -330.10458 -330.10458 -1.7922045 -0.23609749 -4.4779896 -0.66252646 -330.10458 0 347900 -330.10458 -330.10458 -0.22346164 -0.48554505 0.14083762 -0.32567748 -330.10458 0 348000 -330.10458 -330.10458 -0.05435887 -0.11428382 -0.037319232 -0.011473562 -330.10458 0 348100 -330.10458 -330.10458 0.00097869626 0.0033844115 0.010930174 -0.011378497 -330.10458 0 348200 -330.10458 -330.10458 0.00018008617 0.00017690669 0.00019178977 0.00017156205 -330.10458 0 348300 -330.10458 -330.10458 -2.6473593e-06 -2.179633e-06 -3.1496622e-06 -2.6127829e-06 -330.10458 0 348400 -330.10458 -330.10458 1.9373408e-09 -9.4083667e-10 5.8839632e-09 8.6889573e-10 -330.10458 0 348404 -330.10458 -330.10458 -1.3247747e-08 -4.0544401e-09 -8.54493e-09 -2.7143871e-08 -330.10458 0 Loop time of 0.872402 on 1 procs for 841 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 = -330.096991359 -330.104576352 -330.104576352 Force two-norm initial, final = 1.29061 3.5984e-11 Force max component initial, final = 1.24361 3.36742e-11 Final line search alpha, max atom move = 1 3.36742e-11 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70116 | 0.70116 | 0.70116 | 0.0 | 80.37 Neigh | 0.044284 | 0.044284 | 0.044284 | 0.0 | 5.08 Comm | 0.037124 | 0.037124 | 0.037124 | 0.0 | 4.26 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.02 Modify | 0.00094104 | 0.00094104 | 0.00094104 | 0.0 | 0.11 Other | | 0.0887 | | | 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: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 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 : 348404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348404 -330.17818 -330.17818 -334.32577 33.744263 -45.388739 -991.33284 -330.17818 0 348500 -330.18606 -330.18606 3.2209775 -2.2775338 10.769898 1.1705681 -330.18606 0 348600 -330.18612 -330.18612 -0.87263924 -0.58832383 0.28403976 -2.3136336 -330.18612 0 348700 -330.18612 -330.18612 -2.1130838 -2.1169962 -4.2409351 0.018679838 -330.18612 0 348800 -330.18612 -330.18612 0.51627847 0.60204021 0.26979873 0.67699648 -330.18612 0 348900 -330.18612 -330.18612 0.0054159964 -0.089553026 -0.042882659 0.14868367 -330.18612 0 349000 -330.18612 -330.18612 0.0029544702 0.013059543 0.00093744042 -0.0051335729 -330.18612 0 349100 -330.18612 -330.18612 6.011351e-07 4.1450511e-06 9.4938889e-06 -1.1835535e-05 -330.18612 0 349200 -330.18612 -330.18612 -1.5679403e-08 -1.8277514e-08 -6.5145343e-09 -2.224616e-08 -330.18612 0 349218 -330.18612 -330.18612 -2.3025953e-08 -2.9493529e-08 -8.4522211e-09 -3.1132107e-08 -330.18612 0 Loop time of 0.930709 on 1 procs for 814 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 = -330.178180953 -330.186124304 -330.186124304 Force two-norm initial, final = 1.27782 5.65859e-11 Force max component initial, final = 1.2292 3.86113e-11 Final line search alpha, max atom move = 1 3.86113e-11 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7496 | 0.7496 | 0.7496 | 0.0 | 80.54 Neigh | 0.054641 | 0.054641 | 0.054641 | 0.0 | 5.87 Comm | 0.039652 | 0.039652 | 0.039652 | 0.0 | 4.26 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.02 Modify | 0.00092649 | 0.00092649 | 0.00092649 | 0.0 | 0.10 Other | | 0.08572 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14745 ave 14745 max 14745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14745 Ave neighs/atom = 127.112 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 : 349218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349218 -330.25518 -330.25518 -323.3418 -0.79038582 -43.002627 -926.23237 -330.25518 0 349300 -330.26262 -330.26262 6.7376813 10.615309 9.7266982 -0.12896331 -330.26262 0 349400 -330.26271 -330.26271 0.94455721 0.22828109 2.7027406 -0.097350027 -330.26271 0 349500 -330.26271 -330.26271 0.99424505 2.3439684 -0.329143 0.96790972 -330.26271 0 349600 -330.26271 -330.26271 -0.077222674 0.10341879 -0.16558943 -0.16949738 -330.26271 0 349700 -330.26271 -330.26271 -0.085686891 -0.076100143 -0.18832245 0.0073619198 -330.26271 0 349800 -330.26271 -330.26271 -0.046400436 -0.026917053 -0.027511051 -0.084773204 -330.26271 0 349900 -330.26271 -330.26271 -0.077458298 -0.051596721 -0.066210296 -0.11456788 -330.26271 0 349981 -330.26271 -330.26271 8.2874006e-06 -0.00062997887 0.0014645856 -0.00080974458 -330.26271 0 Loop time of 0.747928 on 1 procs for 763 steps with 116 atoms 94.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.255181774 -330.262707868 -330.262707868 Force two-norm initial, final = 1.1955 1.08735e-05 Force max component initial, final = 1.14815 3.86776e-06 Final line search alpha, max atom move = 1 3.86776e-06 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59955 | 0.59955 | 0.59955 | 0.0 | 80.16 Neigh | 0.038162 | 0.038162 | 0.038162 | 0.0 | 5.10 Comm | 0.022694 | 0.022694 | 0.022694 | 0.0 | 3.03 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00084853 | 0.00084853 | 0.00084853 | 0.0 | 0.11 Other | | 0.08653 | | | 11.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 349981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349981 -330.32095 -330.32095 -291.19222 -48.288705 -35.264806 -790.02315 -330.32095 0 350000 -330.32654 -330.32654 -33.581283 94.036515 -102.46597 -92.314397 -330.32654 0 350100 -330.32699 -330.32699 -2.8632989 6.7151783 -8.3520266 -6.9530484 -330.32699 0 350200 -330.32701 -330.32701 -0.52273792 -1.0894138 -0.47270076 -0.0060991638 -330.32701 0 350300 -330.32701 -330.32701 2.5405794 1.0594691 3.6312114 2.9310576 -330.32701 0 350400 -330.32701 -330.32701 -0.00014676373 -0.0024924317 -0.0034929792 0.0055451197 -330.32701 0 350500 -330.32701 -330.32701 -0.00023005702 0.00050683273 -0.0009715338 -0.00022546999 -330.32701 0 350600 -330.32701 -330.32701 -7.3245657e-06 -8.4451605e-06 -6.3463887e-06 -7.1821479e-06 -330.32701 0 350700 -330.32701 -330.32701 2.4243306e-08 3.4057924e-08 2.2904956e-08 1.5767037e-08 -330.32701 0 350796 -330.32701 -330.32701 3.9425756e-10 -1.2453944e-09 1.9747154e-09 4.5345164e-10 -330.32701 0 Loop time of 0.838079 on 1 procs for 815 steps with 116 atoms 90.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.320950704 -330.327007659 -330.327007659 Force two-norm initial, final = 1.02302 3.81047e-12 Force max component initial, final = 0.979035 2.44651e-12 Final line search alpha, max atom move = 1 2.44651e-12 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68117 | 0.68117 | 0.68117 | 0.0 | 81.28 Neigh | 0.03938 | 0.03938 | 0.03938 | 0.0 | 4.70 Comm | 0.040347 | 0.040347 | 0.040347 | 0.0 | 4.81 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00092053 | 0.00092053 | 0.00092053 | 0.0 | 0.11 Other | | 0.0761 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14769 ave 14769 max 14769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14769 Ave neighs/atom = 127.319 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 : 350796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350796 -330.3681 -330.3681 -215.84074 -84.452993 -14.244984 -548.82425 -330.3681 0 350800 -330.36915 -330.36915 -559.71965 -675.20263 -973.55429 -30.402016 -330.36915 0 350900 -330.37146 -330.37146 -1.8516328 -8.624369 -1.0321134 4.101584 -330.37146 0 351000 -330.37149 -330.37149 1.0678441 0.37580055 1.7751596 1.0525721 -330.37149 0 351100 -330.37149 -330.37149 0.56838004 0.16476039 1.4337297 0.10665006 -330.37149 0 351200 -330.37149 -330.37149 -0.25343279 -0.38681233 -0.30285072 -0.070635339 -330.37149 0 351300 -330.37149 -330.37149 0.11998709 0.14476478 0.062639745 0.15255674 -330.37149 0 351400 -330.37149 -330.37149 0.007316501 0.0061600534 0.012303435 0.0034860145 -330.37149 0 351500 -330.37149 -330.37149 0.00069746409 -0.023699649 0.00072818231 0.025063859 -330.37149 0 351600 -330.37149 -330.37149 0.00013034018 0.00017420012 8.7871276e-05 0.00012894915 -330.37149 0 351700 -330.37149 -330.37149 -4.5907558e-08 -6.4329907e-08 -4.267483e-08 -3.0717938e-08 -330.37149 0 351756 -330.37149 -330.37149 -3.4371467e-09 -3.2601272e-09 -3.4052223e-09 -3.6460905e-09 -330.37149 0 Loop time of 0.874025 on 1 procs for 960 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.368096335 -330.371494433 -330.371494433 Force two-norm initial, final = 0.718271 9.43659e-12 Force max component initial, final = 0.679953 4.5179e-12 Final line search alpha, max atom move = 1 4.5179e-12 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72308 | 0.72308 | 0.72308 | 0.0 | 82.73 Neigh | 0.033089 | 0.033089 | 0.033089 | 0.0 | 3.79 Comm | 0.027644 | 0.027644 | 0.027644 | 0.0 | 3.16 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.02 Modify | 0.0011058 | 0.0011058 | 0.0011058 | 0.0 | 0.13 Other | | 0.08891 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 76 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 351756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351756 -330.39051 -330.39051 -81.999763 -85.333594 27.001271 -187.66697 -330.39051 0 351800 -330.3911 -330.3911 -7.1688153 1.0786141 -6.1558281 -16.429232 -330.3911 0 351900 -330.39112 -330.39112 -0.350476 -0.67844653 -0.16641574 -0.20656573 -330.39112 0 352000 -330.39112 -330.39112 -0.32286086 -0.78320767 0.52185685 -0.70723175 -330.39112 0 352100 -330.39112 -330.39112 -0.25998708 -0.0050328393 -0.45296558 -0.32196281 -330.39112 0 352200 -330.39112 -330.39112 0.030762094 -0.015416616 0.063186547 0.04451635 -330.39112 0 352207 -330.39112 -330.39112 -0.0044161015 -0.02048463 0.0034458685 0.003790457 -330.39112 0 Loop time of 0.426633 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 = -330.390510539 -330.391123876 -330.391123876 Force two-norm initial, final = 0.271418 3.449e-05 Force max component initial, final = 0.232457 2.53724e-05 Final line search alpha, max atom move = 1 2.53724e-05 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34144 | 0.34144 | 0.34144 | 0.0 | 80.03 Neigh | 0.028053 | 0.028053 | 0.028053 | 0.0 | 6.58 Comm | 0.014105 | 0.014105 | 0.014105 | 0.0 | 3.31 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.0005064 | 0.0005064 | 0.0005064 | 0.0 | 0.12 Other | | 0.04242 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 352207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352207 -330.38455 -330.38455 106.02761 -61.854701 95.559307 284.37822 -330.38455 0 352300 -330.38531 -330.38531 -0.85093873 -8.1158429 2.7091606 2.8538661 -330.38531 0 352400 -330.38532 -330.38532 -0.028906705 0.38063312 -0.4480282 -0.019325036 -330.38532 0 352500 -330.38532 -330.38532 0.17661958 0.10911495 -0.11951769 0.54026146 -330.38532 0 352600 -330.38532 -330.38532 0.7672234 0.92090078 1.1425607 0.23820873 -330.38532 0 352700 -330.38532 -330.38532 -0.019262432 -0.024379896 -0.042581482 0.0091740803 -330.38532 0 352800 -330.38532 -330.38532 -0.028507876 -0.025242433 -0.011554121 -0.048727074 -330.38532 0 352803 -330.38532 -330.38532 -0.0058075961 -0.00035046009 -0.00032403995 -0.016748288 -330.38532 0 Loop time of 0.62165 on 1 procs for 596 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 = -330.384549007 -330.385324023 -330.385324023 Force two-norm initial, final = 0.394729 3.90412e-05 Force max component initial, final = 0.35222 2.07421e-05 Final line search alpha, max atom move = 1 2.07421e-05 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50864 | 0.50864 | 0.50864 | 0.0 | 81.82 Neigh | 0.025693 | 0.025693 | 0.025693 | 0.0 | 4.13 Comm | 0.03284 | 0.03284 | 0.03284 | 0.0 | 5.28 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00067043 | 0.00067043 | 0.00067043 | 0.0 | 0.11 Other | | 0.05369 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 352803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352803 -330.35416 -330.35416 219.92287 -78.084308 144.06222 593.79069 -330.35416 0 352900 -330.3569 -330.3569 5.198541 3.0678119 7.5644524 4.9633588 -330.3569 0 353000 -330.35691 -330.35691 -0.75492042 -2.1614245 0.89644247 -0.99977926 -330.35691 0 353100 -330.35691 -330.35691 0.016819677 -0.036856227 0.11316025 -0.025844989 -330.35691 0 353200 -330.35691 -330.35691 -1.3975183e-05 0.00071092562 0.000562941 -0.0013157922 -330.35691 0 353300 -330.35691 -330.35691 -3.173754e-08 6.1792441e-07 1.8146732e-07 -8.9460435e-07 -330.35691 0 353400 -330.35691 -330.35691 -4.047476e-09 -2.315456e-09 5.1268198e-09 -1.4953792e-08 -330.35691 0 353402 -330.35691 -330.35691 3.9631531e-08 1.4306369e-08 5.16144e-08 5.2973823e-08 -330.35691 0 Loop time of 0.558594 on 1 procs for 599 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.354162282 -330.356913329 -330.356913329 Force two-norm initial, final = 0.7929 9.35523e-11 Force max component initial, final = 0.735506 6.56067e-11 Final line search alpha, max atom move = 1 6.56067e-11 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44941 | 0.44941 | 0.44941 | 0.0 | 80.45 Neigh | 0.033735 | 0.033735 | 0.033735 | 0.0 | 6.04 Comm | 0.018358 | 0.018358 | 0.018358 | 0.0 | 3.29 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.00068641 | 0.00068641 | 0.00068641 | 0.0 | 0.12 Other | | 0.05627 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3432 ave 3432 max 3432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14776 ave 14776 max 14776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14776 Ave neighs/atom = 127.379 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 : 353402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353402 -330.30827 -330.30827 266.42674 -107.10426 163.63208 742.75241 -330.30827 0 353500 -330.31233 -330.31233 12.550629 16.731014 6.9518055 13.969067 -330.31233 0 353600 -330.31235 -330.31235 2.9009406 1.0326021 3.634564 4.0356556 -330.31235 0 353700 -330.31235 -330.31235 0.088662739 -0.10886446 0.20231654 0.17253614 -330.31235 0 353800 -330.31235 -330.31235 0.063446997 0.19282935 0.15529464 -0.157783 -330.31235 0 353900 -330.31235 -330.31235 0.0024213413 -0.0032696452 0.0050024808 0.0055311884 -330.31235 0 354000 -330.31235 -330.31235 0.0090709945 0.011581956 0.0052825968 0.010348431 -330.31235 0 354026 -330.31235 -330.31235 0.0027906301 0.0029709243 0.0023034013 0.0030975646 -330.31235 0 Loop time of 0.577318 on 1 procs for 624 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.308271458 -330.312349653 -330.312349653 Force two-norm initial, final = 0.988913 7.1824e-06 Force max component initial, final = 0.920159 3.83672e-06 Final line search alpha, max atom move = 1 3.83672e-06 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46959 | 0.46959 | 0.46959 | 0.0 | 81.34 Neigh | 0.030847 | 0.030847 | 0.030847 | 0.0 | 5.34 Comm | 0.018697 | 0.018697 | 0.018697 | 0.0 | 3.24 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00071526 | 0.00071526 | 0.00071526 | 0.0 | 0.12 Other | | 0.05735 | | | 9.93 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: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 Neighbor list builds = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 354026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354026 -330.26566 -330.26566 205.23449 50.264271 4.1752486 561.26394 -330.26566 0 354100 -330.26796 -330.26796 12.317838 16.069662 -0.94820925 21.832061 -330.26796 0 354200 -330.26799 -330.26799 -0.3384375 -0.34498782 -0.57074314 -0.099581539 -330.26799 0 354300 -330.26799 -330.26799 0.045458736 0.063051384 0.10740785 -0.034083031 -330.26799 0 354400 -330.26799 -330.26799 -0.02398063 0.036061907 -0.097102544 -0.010901253 -330.26799 0 354500 -330.26799 -330.26799 -2.2558527e-05 -0.001534602 0.00054401826 0.00092290814 -330.26799 0 Loop time of 0.448655 on 1 procs for 474 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 = -330.265661385 -330.267987177 -330.267987177 Force two-norm initial, final = 0.727612 2.41283e-06 Force max component initial, final = 0.695446 1.90183e-06 Final line search alpha, max atom move = 1 1.90183e-06 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36056 | 0.36056 | 0.36056 | 0.0 | 80.36 Neigh | 0.028638 | 0.028638 | 0.028638 | 0.0 | 6.38 Comm | 0.014595 | 0.014595 | 0.014595 | 0.0 | 3.25 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.0005765 | 0.0005765 | 0.0005765 | 0.0 | 0.13 Other | | 0.0442 | | | 9.85 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: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 Neighbor list builds = 69 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 354500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354500 -330.20463 -330.20463 293.34332 -115.58662 140.60131 855.01527 -330.20463 0 354600 -330.20966 -330.20966 -0.54129531 -7.0892387 0.22820619 5.2371466 -330.20966 0 354700 -330.20968 -330.20968 0.87186149 1.2199617 -0.34349112 1.7391139 -330.20968 0 354800 -330.20969 -330.20969 0.737944 0.42728682 0.71495309 1.0715921 -330.20969 0 354900 -330.20969 -330.20969 0.11297011 0.32279804 -0.033223672 0.049335966 -330.20969 0 355000 -330.20969 -330.20969 0.0030997183 -0.013937551 0.002602262 0.020634444 -330.20969 0 355100 -330.20969 -330.20969 -2.5630471e-05 1.609852e-05 -4.4575872e-05 -4.841406e-05 -330.20969 0 355200 -330.20969 -330.20969 1.5683778e-08 8.8542432e-07 -6.6230122e-07 -1.7607176e-07 -330.20969 0 355276 -330.20969 -330.20969 4.2139723e-09 -5.1210436e-09 2.0682572e-09 1.5694703e-08 -330.20969 0 Loop time of 0.692473 on 1 procs for 776 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 = -330.204626949 -330.209685194 -330.209685194 Force two-norm initial, final = 1.12552 3.08146e-11 Force max component initial, final = 1.05958 1.9446e-11 Final line search alpha, max atom move = 1 1.9446e-11 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57786 | 0.57786 | 0.57786 | 0.0 | 83.45 Neigh | 0.033008 | 0.033008 | 0.033008 | 0.0 | 4.77 Comm | 0.020044 | 0.020044 | 0.020044 | 0.0 | 2.89 Output | 0.0001235 | 0.0001235 | 0.0001235 | 0.0 | 0.02 Modify | 0.00077629 | 0.00077629 | 0.00077629 | 0.0 | 0.11 Other | | 0.06066 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 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 : 355276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355276 -330.14569 -330.14569 282.82749 -113.26192 134.56271 827.18167 -330.14569 0 355300 -330.15002 -330.15002 -6.9788214 0.72550455 -28.172912 6.5109431 -330.15002 0 355400 -330.15029 -330.15029 2.1180031 0.72060436 3.4555225 2.1778823 -330.15029 0 355500 -330.15029 -330.15029 -1.3239217 -0.42376918 -3.2803811 -0.26761489 -330.15029 0 355600 -330.15029 -330.15029 -1.2200027 -1.864733 -1.184765 -0.61051013 -330.15029 0 355700 -330.15029 -330.15029 -0.011934488 -0.030083361 0.043710307 -0.049430409 -330.15029 0 355800 -330.15029 -330.15029 -3.1495842e-05 0.00089371099 0.0032139028 -0.0042021013 -330.15029 0 355888 -330.15029 -330.15029 3.3951125e-05 5.3097738e-05 4.464851e-05 4.1071276e-06 -330.15029 0 Loop time of 0.690746 on 1 procs for 612 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 = -330.145687764 -330.150293151 -330.150293151 Force two-norm initial, final = 1.08817 9.70389e-08 Force max component initial, final = 1.02529 6.58429e-08 Final line search alpha, max atom move = 1 6.58429e-08 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57836 | 0.57836 | 0.57836 | 0.0 | 83.73 Neigh | 0.028741 | 0.028741 | 0.028741 | 0.0 | 4.16 Comm | 0.032618 | 0.032618 | 0.032618 | 0.0 | 4.72 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.02 Modify | 0.00063348 | 0.00063348 | 0.00063348 | 0.0 | 0.09 Other | | 0.05028 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 Neighbor list builds = 72 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 355888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355888 -330.09064 -330.09064 262.89379 -91.724541 123.39393 757.01199 -330.09064 0 355900 -330.094 -330.094 -15.907774 -13.645491 8.5612717 -42.639104 -330.094 0 356000 -330.09439 -330.09439 12.124144 1.085927 10.593717 24.692786 -330.09439 0 356100 -330.09441 -330.09441 0.01955843 0.13589838 -0.3416164 0.2643933 -330.09441 0 356200 -330.09441 -330.09441 -0.0032864242 -0.013320138 -0.013099775 0.01656064 -330.09441 0 356300 -330.09441 -330.09441 6.5089087e-05 0.0047990026 -0.00033613774 -0.0042675976 -330.09441 0 356400 -330.09441 -330.09441 1.1908492e-07 -6.1944582e-07 6.936099e-07 2.8309068e-07 -330.09441 0 356488 -330.09441 -330.09441 3.3712158e-08 5.4484408e-08 8.0273366e-09 3.862473e-08 -330.09441 0 Loop time of 0.510532 on 1 procs for 600 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.090637898 -330.094414461 -330.094414461 Force two-norm initial, final = 0.993467 8.63563e-11 Force max component initial, final = 0.938504 6.7572e-11 Final line search alpha, max atom move = 1 6.7572e-11 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4107 | 0.4107 | 0.4107 | 0.0 | 80.45 Neigh | 0.03432 | 0.03432 | 0.03432 | 0.0 | 6.72 Comm | 0.016568 | 0.016568 | 0.016568 | 0.0 | 3.25 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00062966 | 0.00062966 | 0.00062966 | 0.0 | 0.12 Other | | 0.04821 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14729 ave 14729 max 14729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14729 Ave neighs/atom = 126.974 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 : 356488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356488 -330.04266 -330.04266 232.7511 -63.425146 107.19571 654.48274 -330.04266 0 356500 -330.04513 -330.04513 -7.3202864 0.14729417 12.848094 -34.956248 -330.04513 0 356600 -330.04543 -330.04543 -2.0849338 8.9267393 -14.245443 -0.93609749 -330.04543 0 356700 -330.04544 -330.04544 0.12522362 0.065241208 0.20689719 0.10353246 -330.04544 0 356800 -330.04544 -330.04544 0.33591758 0.24905147 0.35639092 0.40231035 -330.04544 0 356900 -330.04544 -330.04544 0.77193421 0.43831294 0.8362397 1.04125 -330.04544 0 357000 -330.04544 -330.04544 -0.00013608469 -0.0011112258 -0.0033234615 0.0040264332 -330.04544 0 357100 -330.04544 -330.04544 -0.00033411592 -0.00025570348 -0.00033677356 -0.00040987072 -330.04544 0 357127 -330.04544 -330.04544 8.7088087e-07 6.5798215e-05 -8.8303766e-05 2.5118194e-05 -330.04544 0 Loop time of 0.58677 on 1 procs for 639 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 = -330.042658619 -330.045439508 -330.045439508 Force two-norm initial, final = 0.856433 1.41293e-07 Force max component initial, final = 0.811552 1.09512e-07 Final line search alpha, max atom move = 1 1.09512e-07 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47935 | 0.47935 | 0.47935 | 0.0 | 81.69 Neigh | 0.025626 | 0.025626 | 0.025626 | 0.0 | 4.37 Comm | 0.016423 | 0.016423 | 0.016423 | 0.0 | 2.80 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.02 Modify | 0.00067425 | 0.00067425 | 0.00067425 | 0.0 | 0.11 Other | | 0.06457 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 357127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357127 -330.00366 -330.00366 190.95269 -40.383668 85.203154 528.03857 -330.00366 0 357200 -330.00543 -330.00543 10.156917 2.6057503 8.8851948 18.979805 -330.00543 0 357300 -330.00545 -330.00545 0.51114592 0.21311646 0.27539279 1.0449285 -330.00545 0 357400 -330.00545 -330.00545 0.47751943 0.74916464 0.30877976 0.37461388 -330.00545 0 357500 -330.00545 -330.00545 -0.12392892 0.061546087 -0.20359154 -0.22974131 -330.00545 0 357600 -330.00545 -330.00545 0.022397491 -0.011702053 0.037872122 0.041022405 -330.00545 0 357700 -330.00545 -330.00545 0.018237949 0.016459794 0.024806412 0.01344764 -330.00545 0 357800 -330.00545 -330.00545 0.00025465875 0.0017957933 1.8770331e-05 -0.0010505874 -330.00545 0 357900 -330.00545 -330.00545 6.320355e-10 -4.1924086e-08 -4.2394133e-08 8.6214326e-08 -330.00545 0 357953 -330.00545 -330.00545 -1.7928162e-08 -2.0974697e-08 -2.6363695e-08 -6.4460936e-09 -330.00545 0 Loop time of 0.708868 on 1 procs for 826 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 = -330.003661568 -330.005452469 -330.005452469 Force two-norm initial, final = 0.689133 4.66636e-11 Force max component initial, final = 0.654881 3.27012e-11 Final line search alpha, max atom move = 1 3.27012e-11 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57895 | 0.57895 | 0.57895 | 0.0 | 81.67 Neigh | 0.037488 | 0.037488 | 0.037488 | 0.0 | 5.29 Comm | 0.022763 | 0.022763 | 0.022763 | 0.0 | 3.21 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00088 | 0.00088 | 0.00088 | 0.0 | 0.12 Other | | 0.06863 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14711 ave 14711 max 14711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14711 Ave neighs/atom = 126.819 Neighbor list builds = 87 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 357953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357953 -329.97466 -329.97466 143.69703 -17.612997 60.205466 388.49862 -329.97466 0 358000 -329.9756 -329.9756 -3.3213069 14.472647 -2.7834629 -21.653105 -329.9756 0 358100 -329.97562 -329.97562 -0.3655225 -3.0506699 0.3550296 1.5990728 -329.97562 0 358200 -329.97562 -329.97562 0.075598677 -0.15110829 0.25858939 0.11931493 -329.97562 0 358300 -329.97562 -329.97562 -0.017471359 -0.0090892302 -0.033480752 -0.009844096 -329.97562 0 358400 -329.97562 -329.97562 2.012248e-05 -0.0043585675 0.0098901307 -0.0054711957 -329.97562 0 358500 -329.97562 -329.97562 6.5520987e-06 6.3817289e-05 -5.655022e-05 1.2389227e-05 -329.97562 0 358543 -329.97562 -329.97562 -1.7049171e-06 -7.7678834e-07 -2.3933613e-06 -1.9446018e-06 -329.97562 0 Loop time of 0.594215 on 1 procs for 590 steps with 116 atoms 83.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.974658397 -329.975618843 -329.975618843 Force two-norm initial, final = 0.505222 9.89697e-09 Force max component initial, final = 0.481895 2.96909e-09 Final line search alpha, max atom move = 1 2.96909e-09 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48084 | 0.48084 | 0.48084 | 0.0 | 80.92 Neigh | 0.02118 | 0.02118 | 0.02118 | 0.0 | 3.56 Comm | 0.027702 | 0.027702 | 0.027702 | 0.0 | 4.66 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.02 Modify | 0.000633 | 0.000633 | 0.000633 | 0.0 | 0.11 Other | | 0.06375 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 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 : 358543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358543 -329.9565 -329.9565 93.522843 3.4054472 35.559642 241.60344 -329.9565 0 358600 -329.95685 -329.95685 -19.918858 -23.363422 -14.423813 -21.969338 -329.95685 0 358700 -329.95687 -329.95687 0.11053096 -0.51107321 -1.027128 1.8697941 -329.95687 0 358800 -329.95687 -329.95687 0.01651422 0.0074804053 -0.016439209 0.058501465 -329.95687 0 358900 -329.95687 -329.95687 0.0014173139 0.0049767447 -0.0033846986 0.0026598958 -329.95687 0 358990 -329.95687 -329.95687 0.00039095336 -0.00046404667 0.00049707967 0.0011398271 -329.95687 0 Loop time of 0.363831 on 1 procs for 447 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 = -329.956497276 -329.956865168 -329.956865168 Force two-norm initial, final = 0.313171 2.081e-06 Force max component initial, final = 0.299722 1.41399e-06 Final line search alpha, max atom move = 1 1.41399e-06 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2878 | 0.2878 | 0.2878 | 0.0 | 79.10 Neigh | 0.016734 | 0.016734 | 0.016734 | 0.0 | 4.60 Comm | 0.026468 | 0.026468 | 0.026468 | 0.0 | 7.27 Output | 6.8665e-05 | 6.8665e-05 | 6.8665e-05 | 0.0 | 0.02 Modify | 0.00047779 | 0.00047779 | 0.00047779 | 0.0 | 0.13 Other | | 0.03228 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 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 : 358990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358990 -329.94987 -329.94987 34.490409 5.0965494 11.819825 86.554854 -329.94987 0 359000 -329.94991 -329.94991 5.4531454 -18.350283 13.659164 21.050554 -329.94991 0 359100 -329.94992 -329.94992 -0.97756049 -1.4251299 -0.30690597 -1.2006456 -329.94992 0 359200 -329.94992 -329.94992 -0.66701017 -0.23041795 -0.89696237 -0.87365017 -329.94992 0 359300 -329.94992 -329.94992 -0.56618924 -0.6973301 -0.29840993 -0.70282769 -329.94992 0 359400 -329.94992 -329.94992 0.1299026 0.16193266 -0.0048664129 0.23264155 -329.94992 0 359500 -329.94992 -329.94992 0.053341367 0.053803015 0.17845904 -0.072237957 -329.94992 0 359560 -329.94992 -329.94992 0.011905472 0.0070284434 0.013301431 0.015386542 -329.94992 0 Loop time of 0.510859 on 1 procs for 570 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 = -329.949871328 -329.949923226 -329.949923226 Force two-norm initial, final = 0.112265 3.70347e-05 Force max component initial, final = 0.107384 1.90892e-05 Final line search alpha, max atom move = 1 1.90892e-05 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43356 | 0.43356 | 0.43356 | 0.0 | 84.87 Neigh | 0.0079267 | 0.0079267 | 0.0079267 | 0.0 | 1.55 Comm | 0.021912 | 0.021912 | 0.021912 | 0.0 | 4.29 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.02 Modify | 0.0005722 | 0.0005722 | 0.0005722 | 0.0 | 0.11 Other | | 0.04678 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 359560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359560 -329.95495 -329.95495 -29.641524 -6.0441822 -11.50178 -71.37861 -329.95495 0 359600 -329.95501 -329.95501 -0.25904366 0.18398886 -0.021995932 -0.93912392 -329.95501 0 359700 -329.95501 -329.95501 0.90986753 0.38156377 1.3582872 0.98975166 -329.95501 0 359800 -329.95501 -329.95501 -0.24043848 -0.56671625 0.054224277 -0.20882347 -329.95501 0 359900 -329.95501 -329.95501 0.16684676 0.072434191 0.22367556 0.20443053 -329.95501 0 360000 -329.95501 -329.95501 0.0035666898 0.0044188712 0.0023512037 0.0039299946 -329.95501 0 360100 -329.95501 -329.95501 -2.4428158e-05 -6.8772009e-05 1.4262018e-05 -1.8774483e-05 -329.95501 0 360194 -329.95501 -329.95501 -1.8717227e-05 -2.4894484e-05 -4.066236e-06 -2.719096e-05 -329.95501 0 Loop time of 0.508955 on 1 procs for 634 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 = -329.954948797 -329.955008094 -329.955008094 Force two-norm initial, final = 0.0960049 4.63261e-08 Force max component initial, final = 0.0885587 3.37354e-08 Final line search alpha, max atom move = 1 3.37354e-08 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43547 | 0.43547 | 0.43547 | 0.0 | 85.56 Neigh | 0.0074921 | 0.0074921 | 0.0074921 | 0.0 | 1.47 Comm | 0.015044 | 0.015044 | 0.015044 | 0.0 | 2.96 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00068235 | 0.00068235 | 0.00068235 | 0.0 | 0.13 Other | | 0.05014 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 360194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360194 -329.97136 -329.97136 -86.868245 -3.1076238 -34.969179 -222.52793 -329.97136 0 360200 -329.97167 -329.97167 34.970311 21.455988 56.122666 27.33228 -329.97167 0 360300 -329.97174 -329.97174 -0.21609831 -2.4574881 0.87393828 0.93525488 -329.97174 0 360400 -329.97174 -329.97174 0.39324705 -0.16810607 1.0695224 0.27832477 -329.97174 0 360500 -329.97174 -329.97174 0.044673208 0.33175305 -0.070982304 -0.12675112 -329.97174 0 360600 -329.97174 -329.97174 0.033465805 0.075356344 -0.0080139457 0.033055015 -329.97174 0 360700 -329.97174 -329.97174 0.00083143944 0.00092171727 0.00069317187 0.00087942917 -329.97174 0 360800 -329.97174 -329.97174 0.00066978736 0.00080479599 0.00054501316 0.00065955292 -329.97174 0 360900 -329.97174 -329.97174 4.0418763e-05 4.0582557e-05 4.0437222e-05 4.0236509e-05 -329.97174 0 360918 -329.97174 -329.97174 -8.8845151e-06 2.1879569e-06 -2.0759142e-05 -8.0823605e-06 -329.97174 0 Loop time of 0.804371 on 1 procs for 724 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 = -329.97136078 -329.971744977 -329.971744977 Force two-norm initial, final = 0.291287 2.7869e-08 Force max component initial, final = 0.276081 2.57529e-08 Final line search alpha, max atom move = 1 2.57529e-08 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66998 | 0.66998 | 0.66998 | 0.0 | 83.29 Neigh | 0.028125 | 0.028125 | 0.028125 | 0.0 | 3.50 Comm | 0.018628 | 0.018628 | 0.018628 | 0.0 | 2.32 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.00076222 | 0.00076222 | 0.00076222 | 0.0 | 0.09 Other | | 0.0867 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 360918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360918 -329.9984 -329.9984 -136.41555 14.742731 -58.920333 -365.06905 -329.9984 0 361000 -329.99938 -329.99938 -3.817081 -0.6386986 -5.5325303 -5.2800139 -329.99938 0 361100 -329.99939 -329.99939 -0.84749661 -0.77810204 -0.8020036 -0.9623842 -329.99939 0 361200 -329.99939 -329.99939 -0.087481943 0.32364448 -0.74561563 0.15952532 -329.99939 0 361300 -329.99939 -329.99939 0.17588743 0.28105018 0.22580984 0.020802283 -329.99939 0 361400 -329.99939 -329.99939 0.0125658 0.012070519 0.0050933956 0.020533485 -329.99939 0 361500 -329.99939 -329.99939 0.0051193696 0.0027202099 0.0028390757 0.0097988233 -329.99939 0 361600 -329.99939 -329.99939 0.003020909 0.00040476995 0.0019178734 0.0067400836 -329.99939 0 361677 -329.99939 -329.99939 -8.4687124e-05 -8.3021109e-05 -8.6206186e-05 -8.4834076e-05 -329.99939 0 Loop time of 0.667769 on 1 procs for 759 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 = -329.998403164 -329.999385992 -329.999385992 Force two-norm initial, final = 0.476807 2.19234e-07 Force max component initial, final = 0.452891 1.06932e-07 Final line search alpha, max atom move = 1 1.06932e-07 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55629 | 0.55629 | 0.55629 | 0.0 | 83.31 Neigh | 0.027527 | 0.027527 | 0.027527 | 0.0 | 4.12 Comm | 0.019902 | 0.019902 | 0.019902 | 0.0 | 2.98 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.02 Modify | 0.00085974 | 0.00085974 | 0.00085974 | 0.0 | 0.13 Other | | 0.06306 | | | 9.44 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: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 361677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361677 -330.03537 -330.03537 -184.39178 30.485722 -82.404943 -501.25612 -330.03537 0 361700 -330.03708 -330.03708 12.491063 55.107384 -13.073931 -4.5602651 -330.03708 0 361800 -330.0372 -330.0372 -3.5324952 -10.210468 4.022287 -4.4093044 -330.0372 0 361900 -330.0372 -330.0372 -2.3693577 -1.1715938 -4.7411149 -1.1953643 -330.0372 0 362000 -330.0372 -330.0372 -1.6625282 -2.0726257 -2.417024 -0.49793506 -330.0372 0 362100 -330.0372 -330.0372 -0.15945439 -0.37911012 0.014479709 -0.11373277 -330.0372 0 362200 -330.0372 -330.0372 -0.080027669 -0.19100901 -0.031202735 -0.01787126 -330.0372 0 362300 -330.0372 -330.0372 -0.054556029 -0.067861105 -0.079579472 -0.016227512 -330.0372 0 362400 -330.0372 -330.0372 -0.0031083256 0.031957425 -0.040721203 -0.00056119839 -330.0372 0 362500 -330.0372 -330.0372 -7.4997956e-05 1.9189846e-05 -0.00018881482 -5.536889e-05 -330.0372 0 362600 -330.0372 -330.0372 -1.2840677e-08 -1.6542316e-07 1.4851893e-07 -2.1617799e-08 -330.0372 0 362700 -330.0372 -330.0372 4.4772245e-09 7.4361523e-09 4.2047328e-09 1.7907885e-09 -330.0372 0 362745 -330.0372 -330.0372 -1.3194368e-09 -3.9249424e-10 -1.7235013e-09 -1.8423149e-09 -330.0372 0 Loop time of 1.35614 on 1 procs for 1068 steps with 116 atoms 62.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.035373219 -330.03720144 -330.03720144 Force two-norm initial, final = 0.654399 5.10149e-12 Force max component initial, final = 0.621765 2.28538e-12 Final line search alpha, max atom move = 1 2.28538e-12 Iterations, force evaluations = 1068 2136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1694 | 1.1694 | 1.1694 | 0.0 | 86.23 Neigh | 0.025174 | 0.025174 | 0.025174 | 0.0 | 1.86 Comm | 0.038017 | 0.038017 | 0.038017 | 0.0 | 2.80 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.02 Modify | 0.0010459 | 0.0010459 | 0.0010459 | 0.0 | 0.08 Other | | 0.1223 | | | 9.02 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: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 362745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362745 -330.08149 -330.08149 -226.82445 46.191902 -101.91139 -624.75385 -330.08149 0 362800 -330.08426 -330.08426 -8.4456353 -15.793304 -6.3083176 -3.2352846 -330.08426 0 362900 -330.08433 -330.08433 -1.3945551 3.2482534 -3.9362895 -3.4956292 -330.08433 0 363000 -330.08433 -330.08433 -0.36631822 -1.0018612 0.035734326 -0.13282778 -330.08433 0 363100 -330.08433 -330.08433 -0.39752035 -1.0355977 0.058046191 -0.2150095 -330.08433 0 363200 -330.08433 -330.08433 0.18920772 0.37511816 0.10028041 0.09222457 -330.08433 0 363300 -330.08433 -330.08433 0.063133321 0.10769519 0.15702924 -0.075324469 -330.08433 0 363400 -330.08433 -330.08433 0.094405196 0.064225323 0.13013268 0.08885758 -330.08433 0 363500 -330.08433 -330.08433 -0.0045223192 0.014189913 -0.0597697 0.032012829 -330.08433 0 363589 -330.08433 -330.08433 8.8028836e-05 -0.00011787588 0.0004505453 -6.8582911e-05 -330.08433 0 Loop time of 0.8411 on 1 procs for 844 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 = -330.081490527 -330.084331759 -330.084331759 Force two-norm initial, final = 0.815127 1.04591e-06 Force max component initial, final = 0.774829 5.58675e-07 Final line search alpha, max atom move = 1 5.58675e-07 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70553 | 0.70553 | 0.70553 | 0.0 | 83.88 Neigh | 0.02112 | 0.02112 | 0.02112 | 0.0 | 2.51 Comm | 0.046096 | 0.046096 | 0.046096 | 0.0 | 5.48 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.02 Modify | 0.00081778 | 0.00081778 | 0.00081778 | 0.0 | 0.10 Other | | 0.06737 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 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 : 363589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363589 -330.13517 -330.13517 -256.07371 68.862934 -115.14616 -721.93791 -330.13517 0 363600 -330.13855 -330.13855 36.058424 -12.373216 136.97569 -16.427201 -330.13855 0 363700 -330.13899 -330.13899 -2.595042 -4.0613638 -3.0778634 -0.64589888 -330.13899 0 363800 -330.13901 -330.13901 -0.1415703 -0.16524168 -0.30747502 0.048005791 -330.13901 0 363900 -330.13901 -330.13901 -0.50013684 -0.36402005 -0.54682043 -0.58957004 -330.13901 0 364000 -330.13901 -330.13901 0.23999885 -0.36434331 0.66388585 0.420454 -330.13901 0 364100 -330.13901 -330.13901 0.11092773 0.10396454 0.14284376 0.085974876 -330.13901 0 364200 -330.13901 -330.13901 0.00056635922 0.0022826603 0.0007968382 -0.0013804209 -330.13901 0 364300 -330.13901 -330.13901 0.00085700969 0.00087231852 0.00087141118 0.00082729937 -330.13901 0 364400 -330.13901 -330.13901 -1.1938703e-06 -6.6296338e-06 5.3391062e-06 -2.2910833e-06 -330.13901 0 364500 -330.13901 -330.13901 -5.9548682e-09 -8.0487498e-09 -3.7609883e-09 -6.0548667e-09 -330.13901 0 364532 -330.13901 -330.13901 1.3741397e-09 1.5893743e-08 2.8194203e-09 -1.4590744e-08 -330.13901 0 Loop time of 0.827711 on 1 procs for 943 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 = -330.135166058 -330.139011316 -330.139011316 Force two-norm initial, final = 0.942335 2.84075e-11 Force max component initial, final = 0.895182 1.97e-11 Final line search alpha, max atom move = 1 1.97e-11 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69054 | 0.69054 | 0.69054 | 0.0 | 83.43 Neigh | 0.034306 | 0.034306 | 0.034306 | 0.0 | 4.14 Comm | 0.024636 | 0.024636 | 0.024636 | 0.0 | 2.98 Output | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.03 Modify | 0.00096703 | 0.00096703 | 0.00096703 | 0.0 | 0.12 Other | | 0.07705 | | | 9.31 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: 14726 ave 14726 max 14726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14726 Ave neighs/atom = 126.948 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 : 364532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364532 -330.19346 -330.19346 -271.08451 88.876438 -123.35729 -778.77269 -330.19346 0 364600 -330.198 -330.198 -4.9847848 -8.7763044 -14.474117 8.2960666 -330.198 0 364700 -330.19807 -330.19807 3.0999048 3.1110585 3.410604 2.778052 -330.19807 0 364800 -330.19807 -330.19807 -1.4294587 0.84736088 -2.2158288 -2.919908 -330.19807 0 364900 -330.19807 -330.19807 -0.017911628 -0.069102758 -0.19839848 0.21376636 -330.19807 0 365000 -330.19807 -330.19807 0.059172165 0.072371649 0.040493653 0.064651192 -330.19807 0 365100 -330.19807 -330.19807 0.00049746361 0.00042641951 0.00052098603 0.00054498529 -330.19807 0 365200 -330.19807 -330.19807 1.0263985e-05 -1.6226822e-05 2.9343676e-05 1.7675102e-05 -330.19807 0 365300 -330.19807 -330.19807 2.2137272e-06 1.9610896e-06 2.4731353e-06 2.2069566e-06 -330.19807 0 365315 -330.19807 -330.19807 -1.1772616e-08 -1.933024e-08 -5.6005996e-09 -1.0387007e-08 -330.19807 0 Loop time of 0.702805 on 1 procs for 783 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 = -330.193457557 -330.198070555 -330.198070555 Force two-norm initial, final = 1.01821 3.56391e-11 Force max component initial, final = 0.965444 2.39527e-11 Final line search alpha, max atom move = 1 2.39527e-11 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57222 | 0.57222 | 0.57222 | 0.0 | 81.42 Neigh | 0.031214 | 0.031214 | 0.031214 | 0.0 | 4.44 Comm | 0.031813 | 0.031813 | 0.031813 | 0.0 | 4.53 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.00081754 | 0.00081754 | 0.00081754 | 0.0 | 0.12 Other | | 0.06657 | | | 9.47 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: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 Neighbor list builds = 72 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 365315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365315 -330.25191 -330.25191 -270.4422 96.769542 -126.82583 -781.27033 -330.25191 0 365400 -330.25671 -330.25671 4.3332132 3.1413385 7.0659468 2.7923544 -330.25671 0 365500 -330.2568 -330.2568 8.8410517 8.7540026 9.657327 8.1118255 -330.2568 0 365600 -330.2568 -330.2568 0.21733095 -0.13239108 0.38433535 0.40004857 -330.2568 0 365700 -330.2568 -330.2568 0.01270413 -0.035623364 0.080373294 -0.0066375404 -330.2568 0 365800 -330.2568 -330.2568 0.020430192 0.018945913 0.023335246 0.019009417 -330.2568 0 365900 -330.2568 -330.2568 2.9807976e-05 -0.00025426466 -0.00010051474 0.00044420333 -330.2568 0 366000 -330.2568 -330.2568 3.8524754e-05 7.5807294e-05 3.2077348e-05 7.6896196e-06 -330.2568 0 366100 -330.2568 -330.2568 1.5409693e-07 1.7830849e-07 1.7916243e-07 1.0481986e-07 -330.2568 0 366195 -330.2568 -330.2568 3.7628578e-09 8.0500649e-09 2.1314063e-09 1.1071022e-09 -330.2568 0 Loop time of 1.21502 on 1 procs for 880 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 = -330.251914734 -330.256799007 -330.256799007 Force two-norm initial, final = 1.02396 1.07782e-11 Force max component initial, final = 0.968319 9.97243e-12 Final line search alpha, max atom move = 1 9.97243e-12 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0196 | 1.0196 | 1.0196 | 0.0 | 83.91 Neigh | 0.044046 | 0.044046 | 0.044046 | 0.0 | 3.63 Comm | 0.064051 | 0.064051 | 0.064051 | 0.0 | 5.27 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.01 Modify | 0.00096083 | 0.00096083 | 0.00096083 | 0.0 | 0.08 Other | | 0.08623 | | | 7.10 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: 14763 ave 14763 max 14763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14763 Ave neighs/atom = 127.267 Neighbor list builds = 108 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 366195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366195 -330.30447 -330.30447 -248.75235 92.612649 -122.65112 -716.21859 -330.30447 0 366200 -330.30728 -330.30728 -93.173089 -654.95886 440.58815 -65.148556 -330.30728 0 366300 -330.30887 -330.30887 2.3405908 10.645283 -28.154677 24.531167 -330.30887 0 366400 -330.30888 -330.30888 0.19928329 0.77963979 0.59822792 -0.78001783 -330.30888 0 366500 -330.30888 -330.30888 -0.53965174 -0.3739294 -0.35786136 -0.88716448 -330.30888 0 366600 -330.30888 -330.30888 -0.006606022 0.21139283 -0.16870135 -0.062509541 -330.30888 0 366700 -330.30888 -330.30888 0.06592485 0.051259581 0.091073217 0.055441754 -330.30888 0 366800 -330.30888 -330.30888 -0.0010717514 -0.0011506099 -0.00082332527 -0.0012413189 -330.30888 0 366900 -330.30888 -330.30888 7.5316803e-09 -5.6013345e-08 2.9450126e-08 4.915826e-08 -330.30888 0 367000 -330.30888 -330.30888 -8.6560236e-09 3.7720343e-08 -7.0095377e-08 6.4069635e-09 -330.30888 0 367006 -330.30888 -330.30888 -6.1861788e-09 2.3680346e-08 -2.1118831e-08 -2.1120052e-08 -330.30888 0 Loop time of 0.72422 on 1 procs for 811 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 = -330.304470194 -330.308884559 -330.308884559 Force two-norm initial, final = 0.941759 7.10613e-11 Force max component initial, final = 0.887495 2.93287e-11 Final line search alpha, max atom move = 1 2.93287e-11 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56509 | 0.56509 | 0.56509 | 0.0 | 78.03 Neigh | 0.060441 | 0.060441 | 0.060441 | 0.0 | 8.35 Comm | 0.020675 | 0.020675 | 0.020675 | 0.0 | 2.85 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.00080705 | 0.00080705 | 0.00080705 | 0.0 | 0.11 Other | | 0.07705 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 367006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367006 -330.34368 -330.34368 -196.88735 81.438406 -106.40531 -565.69514 -330.34368 0 367100 -330.34669 -330.34669 8.9771655 9.7517194 8.743843 8.4359341 -330.34669 0 367200 -330.34674 -330.34674 -0.7957036 -1.4124447 0.23825482 -1.212921 -330.34674 0 367300 -330.34674 -330.34674 -0.24548707 -0.33504324 -0.037094328 -0.36432365 -330.34674 0 367400 -330.34674 -330.34674 0.00073581431 -0.0050131698 0.0096493723 -0.0024287595 -330.34674 0 367500 -330.34674 -330.34674 -0.00025736483 -0.00033093361 0.00031608948 -0.00075725037 -330.34674 0 367600 -330.34674 -330.34674 4.5115211e-06 5.0965256e-05 -2.7074425e-05 -1.0356268e-05 -330.34674 0 367700 -330.34674 -330.34674 4.1816727e-07 4.1372951e-07 4.0503325e-07 4.3573905e-07 -330.34674 0 367800 -330.34674 -330.34674 -1.4616121e-07 -1.2898621e-07 -1.7961755e-07 -1.2987986e-07 -330.34674 0 367802 -330.34674 -330.34674 -1.2854266e-10 3.4000962e-09 4.0532533e-09 -7.8389775e-09 -330.34674 0 Loop time of 0.906077 on 1 procs for 796 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 = -330.343676448 -330.346739381 -330.346739381 Force two-norm initial, final = 0.748405 2.31303e-11 Force max component initial, final = 0.700831 9.71336e-12 Final line search alpha, max atom move = 1 9.71336e-12 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75378 | 0.75378 | 0.75378 | 0.0 | 83.19 Neigh | 0.033739 | 0.033739 | 0.033739 | 0.0 | 3.72 Comm | 0.036816 | 0.036816 | 0.036816 | 0.0 | 4.06 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.00080585 | 0.00080585 | 0.00080585 | 0.0 | 0.09 Other | | 0.08078 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 367802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367802 -330.36187 -330.36187 -99.957577 73.294619 -73.702867 -299.46448 -330.36187 0 367900 -330.36294 -330.36294 0.68506881 -0.94047138 4.1584421 -1.1627643 -330.36294 0 368000 -330.36295 -330.36295 -0.26928284 -0.036899907 -2.1574537 1.3865051 -330.36295 0 368100 -330.36295 -330.36295 0.33820971 -0.88938225 0.86487293 1.0391385 -330.36295 0 368200 -330.36295 -330.36295 0.022730645 0.051757788 0.016970535 -0.00053638658 -330.36295 0 368300 -330.36295 -330.36295 1.7731403e-05 0.00042513649 -0.00051412562 0.00014218334 -330.36295 0 368301 -330.36295 -330.36295 2.1325264e-05 6.8812433e-05 4.9508085e-05 -5.4344727e-05 -330.36295 0 Loop time of 0.632109 on 1 procs for 499 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 = -330.361873298 -330.362950645 -330.362950645 Force two-norm initial, final = 0.409321 1.56837e-07 Force max component initial, final = 0.370938 8.52111e-08 Final line search alpha, max atom move = 1 8.52111e-08 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52511 | 0.52511 | 0.52511 | 0.0 | 83.07 Neigh | 0.027425 | 0.027425 | 0.027425 | 0.0 | 4.34 Comm | 0.041057 | 0.041057 | 0.041057 | 0.0 | 6.50 Output | 9.0361e-05 | 9.0361e-05 | 9.0361e-05 | 0.0 | 0.01 Modify | 0.00049615 | 0.00049615 | 0.00049615 | 0.0 | 0.08 Other | | 0.03794 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 66 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 368301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368301 -330.35314 -330.35314 83.432104 101.97309 -23.048657 171.37188 -330.35314 0 368400 -330.35362 -330.35362 0.23874427 -0.26227281 -0.090357609 1.0688632 -330.35362 0 368500 -330.35363 -330.35363 0.33349306 -2.1167485 -0.31376846 3.4309961 -330.35363 0 368600 -330.35363 -330.35363 -0.19548439 0.00034575495 -0.42308344 -0.16371547 -330.35363 0 368700 -330.35363 -330.35363 -0.00035773509 0.0038406717 0.0026281359 -0.0075420129 -330.35363 0 368800 -330.35363 -330.35363 5.0698353e-05 3.5356964e-05 -1.6061715e-05 0.00013279981 -330.35363 0 368900 -330.35363 -330.35363 -2.3305824e-07 -3.9957872e-07 -1.4764374e-06 1.1768414e-06 -330.35363 0 369000 -330.35363 -330.35363 7.2829476e-09 4.6859571e-08 -1.6134014e-08 -8.8767142e-09 -330.35363 0 369050 -330.35363 -330.35363 -8.114782e-09 -1.7309405e-08 -5.14704e-10 -6.5202367e-09 -330.35363 0 Loop time of 0.973281 on 1 procs for 749 steps with 116 atoms 56.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.353135397 -330.353633667 -330.353633667 Force two-norm initial, final = 0.262813 2.37919e-11 Force max component initial, final = 0.212253 2.14389e-11 Final line search alpha, max atom move = 1 2.14389e-11 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83585 | 0.83585 | 0.83585 | 0.0 | 85.88 Neigh | 0.053398 | 0.053398 | 0.053398 | 0.0 | 5.49 Comm | 0.016795 | 0.016795 | 0.016795 | 0.0 | 1.73 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.01 Modify | 0.00064373 | 0.00064373 | 0.00064373 | 0.0 | 0.07 Other | | 0.06648 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 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 : 369050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369050 -330.31565 -330.31565 279.42096 123.23893 22.587065 692.43689 -330.31565 0 369100 -330.3192 -330.3192 10.305884 -14.835218 20.968185 24.784685 -330.3192 0 369200 -330.31932 -330.31932 -0.11444088 -0.046288338 0.24265009 -0.53968438 -330.31932 0 369300 -330.31932 -330.31932 0.43877477 0.37576686 0.9296248 0.010932648 -330.31932 0 369400 -330.31932 -330.31932 0.10403112 0.0712638 0.16889385 0.071935717 -330.31932 0 369500 -330.31932 -330.31932 0.00076140748 -0.013067559 0.006835516 0.0085162651 -330.31932 0 369600 -330.31932 -330.31932 -9.5892503e-06 -2.0481297e-06 -3.6922268e-06 -2.3027394e-05 -330.31932 0 369700 -330.31932 -330.31932 -5.4864866e-07 2.4026894e-06 -2.4023036e-06 -1.6463318e-06 -330.31932 0 369800 -330.31932 -330.31932 -3.5898016e-08 -4.3468966e-08 -3.4091079e-08 -3.0134003e-08 -330.31932 0 369834 -330.31932 -330.31932 -1.8708939e-08 -1.5673929e-08 -2.5037191e-08 -1.5415698e-08 -330.31932 0 Loop time of 0.590831 on 1 procs for 784 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.315650529 -330.319320978 -330.319320978 Force two-norm initial, final = 0.905876 4.53125e-11 Force max component initial, final = 0.857678 3.10201e-11 Final line search alpha, max atom move = 1 3.10201e-11 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49226 | 0.49226 | 0.49226 | 0.0 | 83.32 Neigh | 0.025728 | 0.025728 | 0.025728 | 0.0 | 4.35 Comm | 0.017906 | 0.017906 | 0.017906 | 0.0 | 3.03 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.03 Modify | 0.00073504 | 0.00073504 | 0.00073504 | 0.0 | 0.12 Other | | 0.05402 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 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 : 369834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369834 -330.25814 -330.25814 358.29589 69.263938 44.10232 961.52142 -330.25814 0 369900 -330.26458 -330.26458 17.744274 9.4420283 29.03829 14.752503 -330.26458 0 370000 -330.26466 -330.26466 1.2676682 -0.19585286 1.200749 2.7981085 -330.26466 0 370100 -330.26467 -330.26467 0.12817879 -0.43335171 1.8242899 -1.0064018 -330.26467 0 370200 -330.26467 -330.26467 -0.0074394137 1.1170517 -0.69412624 -0.44524369 -330.26467 0 370300 -330.26467 -330.26467 0.52719795 0.5922754 0.848113 0.14120545 -330.26467 0 370400 -330.26467 -330.26467 0.045734205 -0.041460049 -0.02544262 0.20410529 -330.26467 0 370500 -330.26467 -330.26467 0.00031510764 0.0063332558 -0.0048186299 -0.00056930301 -330.26467 0 370600 -330.26467 -330.26467 4.12108e-06 1.075746e-06 5.4750228e-06 5.8124711e-06 -330.26467 0 370686 -330.26467 -330.26467 -1.0118349e-09 5.2590297e-09 -7.3658343e-10 -7.557951e-09 -330.26467 0 Loop time of 0.662176 on 1 procs for 852 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 = -330.258136997 -330.26466893 -330.26466893 Force two-norm initial, final = 1.24315 2.47459e-11 Force max component initial, final = 1.19123 9.36161e-12 Final line search alpha, max atom move = 1 9.36161e-12 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5496 | 0.5496 | 0.5496 | 0.0 | 83.00 Neigh | 0.029627 | 0.029627 | 0.029627 | 0.0 | 4.47 Comm | 0.020177 | 0.020177 | 0.020177 | 0.0 | 3.05 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.02 Modify | 0.00080395 | 0.00080395 | 0.00080395 | 0.0 | 0.12 Other | | 0.06182 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14743 ave 14743 max 14743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14743 Ave neighs/atom = 127.095 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 : 370686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370686 -330.18885 -330.18885 379.46267 1.4225716 53.046984 1083.9185 -330.18885 0 370700 -330.19592 -330.19592 -59.748636 -70.893509 -88.548312 -19.804086 -330.19592 0 370800 -330.19679 -330.19679 -1.1128091 11.784658 -3.073113 -12.049972 -330.19679 0 370900 -330.19681 -330.19681 -4.489729 -5.7078689 -1.7236023 -6.0377158 -330.19681 0 371000 -330.19681 -330.19681 -0.11156074 0.15951424 -0.48298863 -0.011207831 -330.19681 0 371100 -330.19681 -330.19681 -0.00043371694 0.0012365397 0.0013898896 -0.0039275801 -330.19681 0 371200 -330.19681 -330.19681 -0.00046126113 -0.0005537275 7.4893664e-05 -0.00090494954 -330.19681 0 371300 -330.19681 -330.19681 -1.2456582e-05 -2.5519295e-06 -1.6691618e-05 -1.8126198e-05 -330.19681 0 371400 -330.19681 -330.19681 -1.8215929e-09 3.9384946e-10 -2.0469469e-10 -5.6539336e-09 -330.19681 0 371435 -330.19681 -330.19681 1.8664322e-08 5.7613101e-08 2.2403147e-08 -2.402328e-08 -330.19681 0 Loop time of 0.59821 on 1 procs for 749 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 = -330.188853233 -330.196806884 -330.196806884 Force two-norm initial, final = 1.39812 8.27821e-11 Force max component initial, final = 1.34321 7.14316e-11 Final line search alpha, max atom move = 1 7.14316e-11 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48166 | 0.48166 | 0.48166 | 0.0 | 80.52 Neigh | 0.043698 | 0.043698 | 0.043698 | 0.0 | 7.30 Comm | 0.018734 | 0.018734 | 0.018734 | 0.0 | 3.13 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00071526 | 0.00071526 | 0.00071526 | 0.0 | 0.12 Other | | 0.05326 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 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 : 371435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371435 -330.11448 -330.11448 375.94953 -49.168334 57.222175 1119.7947 -330.11448 0 371500 -330.12258 -330.12258 6.0651765 -61.0917 -56.265753 135.55298 -330.12258 0 371600 -330.12268 -330.12268 1.594174 1.428527 1.3190291 2.034966 -330.12268 0 371700 -330.12268 -330.12268 -0.027273163 0.12859894 0.3240189 -0.53443734 -330.12268 0 371800 -330.12268 -330.12268 -0.048417735 -0.048675178 -0.042662854 -0.053915174 -330.12268 0 371900 -330.12268 -330.12268 -2.2071049e-05 0.00035601169 -0.00059847769 0.00017625285 -330.12268 0 371929 -330.12268 -330.12268 -2.5428851e-06 -2.0156275e-05 1.0387592e-05 2.1400281e-06 -330.12268 0 Loop time of 0.402914 on 1 procs for 494 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 = -330.114476291 -330.122677966 -330.122677966 Force two-norm initial, final = 1.44514 3.46808e-08 Force max component initial, final = 1.38803 2.49978e-08 Final line search alpha, max atom move = 1 2.49978e-08 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3166 | 0.3166 | 0.3166 | 0.0 | 78.58 Neigh | 0.037806 | 0.037806 | 0.037806 | 0.0 | 9.38 Comm | 0.01304 | 0.01304 | 0.01304 | 0.0 | 3.24 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.03 Modify | 0.00044918 | 0.00044918 | 0.00044918 | 0.0 | 0.11 Other | | 0.03491 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 100 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 : 371929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371929 -330.04057 -330.04057 362.95198 -71.380285 61.177713 1099.0585 -330.04057 0 372000 -330.0481 -330.0481 -6.169572 2.4710966 1.4286508 -22.408463 -330.0481 0 372100 -330.04822 -330.04822 -0.26436486 0.42764631 0.59760585 -1.8183467 -330.04822 0 372200 -330.04822 -330.04822 -0.087341605 0.0047191134 -0.08103433 -0.1857096 -330.04822 0 372300 -330.04822 -330.04822 0.033051413 0.088188865 -0.051523567 0.062488939 -330.04822 0 372400 -330.04822 -330.04822 -3.5951268e-05 -0.0013580308 0.00068130734 0.00056886963 -330.04822 0 372500 -330.04822 -330.04822 -2.0761936e-06 -1.1376566e-05 4.3251648e-06 8.2282083e-07 -330.04822 0 372600 -330.04822 -330.04822 -8.8483633e-08 -8.033441e-08 -9.35981e-08 -9.151839e-08 -330.04822 0 372700 -330.04822 -330.04822 -2.2213956e-09 -8.7129373e-09 -5.2502831e-09 7.2990337e-09 -330.04822 0 372732 -330.04822 -330.04822 5.9071872e-10 1.5833968e-09 -1.6057486e-11 2.0481687e-10 -330.04822 0 Loop time of 0.658308 on 1 procs for 803 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 = -330.040569167 -330.048223344 -330.048223344 Force two-norm initial, final = 1.41906 4.2896e-12 Force max component initial, final = 1.36269 1.96422e-12 Final line search alpha, max atom move = 1 1.96422e-12 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53304 | 0.53304 | 0.53304 | 0.0 | 80.97 Neigh | 0.043608 | 0.043608 | 0.043608 | 0.0 | 6.62 Comm | 0.020237 | 0.020237 | 0.020237 | 0.0 | 3.07 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.02 Modify | 0.00078654 | 0.00078654 | 0.00078654 | 0.0 | 0.12 Other | | 0.06048 | | | 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: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 118 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 : 372732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372732 -329.97157 -329.97157 344.30602 -68.114383 65.535173 1035.4973 -329.97157 0 372800 -329.9781 -329.9781 -1.9574369 3.7766317 -17.717535 8.0685924 -329.9781 0 372900 -329.97817 -329.97817 1.1450166 0.75735187 1.5954499 1.0822481 -329.97817 0 373000 -329.97817 -329.97817 -0.026070645 0.40149622 -0.49736887 0.017660715 -329.97817 0 373100 -329.97817 -329.97817 0.00053120049 0.031983314 -0.025943915 -0.0044457968 -329.97817 0 373109 -329.97817 -329.97817 -0.0096887049 -0.0089383542 -0.0085160121 -0.011611748 -329.97817 0 Loop time of 0.320638 on 1 procs for 377 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 = -329.971567365 -329.978174594 -329.978174594 Force two-norm initial, final = 1.33641 2.32519e-05 Force max component initial, final = 1.28423 1.43985e-05 Final line search alpha, max atom move = 1 1.43985e-05 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26113 | 0.26113 | 0.26113 | 0.0 | 81.44 Neigh | 0.025156 | 0.025156 | 0.025156 | 0.0 | 7.85 Comm | 0.0092235 | 0.0092235 | 0.0092235 | 0.0 | 2.88 Output | 7.3671e-05 | 7.3671e-05 | 7.3671e-05 | 0.0 | 0.02 Modify | 0.00032568 | 0.00032568 | 0.00032568 | 0.0 | 0.10 Other | | 0.02473 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 73 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 373109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373109 -329.91058 -329.91058 315.23166 -56.023872 66.829772 934.88908 -329.91058 0 373200 -329.9158 -329.9158 7.738429 1.870316 26.596568 -5.2515974 -329.9158 0 373300 -329.91584 -329.91584 -0.79023502 -1.0585303 0.89154071 -2.2037155 -329.91584 0 373400 -329.91584 -329.91584 1.225322 1.5500721 2.2626099 -0.13671615 -329.91584 0 373500 -329.91584 -329.91584 0.0091867638 0.015370027 0.0029800923 0.0092101717 -329.91584 0 373600 -329.91584 -329.91584 0.00010881338 0.00021816909 0.00022587732 -0.00011760626 -329.91584 0 373652 -329.91584 -329.91584 0.00026019216 -0.00022725054 -0.00026666167 0.0012744887 -329.91584 0 Loop time of 0.442169 on 1 procs for 543 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 = -329.910579528 -329.915844206 -329.915844206 Force two-norm initial, final = 1.20575 1.64554e-06 Force max component initial, final = 1.15977 1.58085e-06 Final line search alpha, max atom move = 1 1.58085e-06 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3546 | 0.3546 | 0.3546 | 0.0 | 80.20 Neigh | 0.034575 | 0.034575 | 0.034575 | 0.0 | 7.82 Comm | 0.013917 | 0.013917 | 0.013917 | 0.0 | 3.15 Output | 0.00010538 | 0.00010538 | 0.00010538 | 0.0 | 0.02 Modify | 0.00052023 | 0.00052023 | 0.00052023 | 0.0 | 0.12 Other | | 0.03845 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 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 : 373652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373652 -329.85911 -329.85911 270.64868 -52.010113 61.204456 802.75169 -329.85911 0 373700 -329.86285 -329.86285 -3.9802939 -8.3452375 -3.4195067 -0.17613759 -329.86285 0 373800 -329.86293 -329.86293 1.3703535 1.0392901 0.75445042 2.31732 -329.86293 0 373900 -329.86293 -329.86293 -0.28291194 -1.0098376 -0.32445312 0.48555494 -329.86293 0 374000 -329.86293 -329.86293 -0.264812 0.105297 -0.20634853 -0.69338446 -329.86293 0 374050 -329.86293 -329.86293 0.0017377123 0.011046989 -0.013810806 0.0079769539 -329.86293 0 Loop time of 0.331221 on 1 procs for 398 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 = -329.859113322 -329.862928692 -329.862928692 Force two-norm initial, final = 1.03518 3.71398e-05 Force max component initial, final = 0.996101 1.71408e-05 Final line search alpha, max atom move = 1 1.71408e-05 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26184 | 0.26184 | 0.26184 | 0.0 | 79.05 Neigh | 0.027748 | 0.027748 | 0.027748 | 0.0 | 8.38 Comm | 0.012148 | 0.012148 | 0.012148 | 0.0 | 3.67 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00038028 | 0.00038028 | 0.00038028 | 0.0 | 0.11 Other | | 0.02903 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 Neighbor list builds = 73 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 : 374050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374050 -329.81742 -329.81742 216.99986 -49.911486 50.190719 650.72034 -329.81742 0 374100 -329.81985 -329.81985 -8.2481991 -7.8602445 -9.6710793 -7.2132735 -329.81985 0 374200 -329.8199 -329.8199 -0.097171618 -0.66924429 0.21541408 0.16231535 -329.8199 0 374300 -329.8199 -329.8199 1.0427055 0.83707254 1.0037779 1.2872661 -329.8199 0 374400 -329.8199 -329.8199 0.04989933 0.16455321 -0.30149671 0.28664149 -329.8199 0 374500 -329.8199 -329.8199 0.037610416 0.023390581 0.048310517 0.041130152 -329.8199 0 374600 -329.8199 -329.8199 0.00019022728 0.00036457942 -0.0017289577 0.0019350601 -329.8199 0 374700 -329.8199 -329.8199 0.00026013529 0.00020146117 0.00024662395 0.00033232075 -329.8199 0 374800 -329.8199 -329.8199 -7.2307912e-07 -3.640476e-07 -1.0490903e-06 -7.5609945e-07 -329.8199 0 374863 -329.8199 -329.8199 4.2731076e-08 3.8807796e-08 4.371645e-08 4.5668982e-08 -329.8199 0 Loop time of 0.645633 on 1 procs for 813 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.8174216 -329.81990122 -329.81990122 Force two-norm initial, final = 0.839334 9.44197e-11 Force max component initial, final = 0.807634 5.66768e-11 Final line search alpha, max atom move = 1 5.66768e-11 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53746 | 0.53746 | 0.53746 | 0.0 | 83.25 Neigh | 0.026252 | 0.026252 | 0.026252 | 0.0 | 4.07 Comm | 0.019752 | 0.019752 | 0.019752 | 0.0 | 3.06 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.03 Modify | 0.00079727 | 0.00079727 | 0.00079727 | 0.0 | 0.12 Other | | 0.0612 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 71 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 374863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374863 -329.78554 -329.78554 165.72218 -32.342945 37.817574 491.6919 -329.78554 0 374900 -329.7869 -329.7869 0.89785358 -1.0276589 -10.893989 14.615209 -329.7869 0 375000 -329.78695 -329.78695 -0.1024319 0.17947313 -0.21550812 -0.27126071 -329.78695 0 375100 -329.78695 -329.78695 -0.051830376 -0.44133673 0.27857436 0.0072712441 -329.78695 0 375200 -329.78695 -329.78695 -0.0085821521 -0.0083007662 -0.010335224 -0.0071104661 -329.78695 0 375300 -329.78695 -329.78695 0.00013957875 7.1053249e-05 0.00020049061 0.00014719238 -329.78695 0 375396 -329.78695 -329.78695 1.4343538e-09 9.0391862e-10 5.2328512e-09 -1.8337084e-09 -329.78695 0 Loop time of 0.411152 on 1 procs for 533 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.785539643 -329.78695076 -329.78695076 Force two-norm initial, final = 0.63349 1.28182e-11 Force max component initial, final = 0.61037 6.49678e-12 Final line search alpha, max atom move = 1 6.49678e-12 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32826 | 0.32826 | 0.32826 | 0.0 | 79.84 Neigh | 0.032817 | 0.032817 | 0.032817 | 0.0 | 7.98 Comm | 0.013322 | 0.013322 | 0.013322 | 0.0 | 3.24 Output | 7.8678e-05 | 7.8678e-05 | 7.8678e-05 | 0.0 | 0.02 Modify | 0.00045967 | 0.00045967 | 0.00045967 | 0.0 | 0.11 Other | | 0.03621 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 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 : 375396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375396 -329.76397 -329.76397 117.69608 -2.4838782 25.479535 330.09257 -329.76397 0 375400 -329.76412 -329.76412 -87.410741 -194.78944 -225.04566 157.60288 -329.76412 0 375500 -329.76461 -329.76461 1.5017608 7.0375581 -4.0169469 1.4846711 -329.76461 0 375600 -329.76461 -329.76461 -0.66400977 -1.6023925 0.18078388 -0.57042064 -329.76461 0 375700 -329.76461 -329.76461 -0.43384041 -0.84653815 -0.11501085 -0.33997223 -329.76461 0 375800 -329.76461 -329.76461 0.017701055 0.10747885 -0.088769251 0.03439357 -329.76461 0 375900 -329.76461 -329.76461 0.14852059 0.079092029 0.11371939 0.25275037 -329.76461 0 376000 -329.76461 -329.76461 0.0069617751 -0.057790321 0.0463381 0.032337547 -329.76461 0 376017 -329.76461 -329.76461 -0.018789671 -0.017798187 -0.014108588 -0.024462238 -329.76461 0 Loop time of 0.601512 on 1 procs for 621 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 = -329.763969009 -329.764610233 -329.764610233 Force two-norm initial, final = 0.4244 5.11449e-05 Force max component initial, final = 0.409825 3.03702e-05 Final line search alpha, max atom move = 1 3.03702e-05 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52679 | 0.52679 | 0.52679 | 0.0 | 87.58 Neigh | 0.014849 | 0.014849 | 0.014849 | 0.0 | 2.47 Comm | 0.014531 | 0.014531 | 0.014531 | 0.0 | 2.42 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00058746 | 0.00058746 | 0.00058746 | 0.0 | 0.10 Other | | 0.04462 | | | 7.42 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: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 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 : 376017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376017 -329.75346 -329.75346 62.552833 12.454308 12.899911 162.30428 -329.75346 0 376100 -329.75362 -329.75362 0.25853452 2.499824 0.35774327 -2.0819637 -329.75362 0 376200 -329.75362 -329.75362 0.32160325 0.39875352 0.51033161 0.055724614 -329.75362 0 376300 -329.75362 -329.75362 0.08471707 -0.081143778 0.12639699 0.208898 -329.75362 0 376400 -329.75362 -329.75362 0.065958129 -0.15080855 0.2109072 0.13777574 -329.75362 0 376500 -329.75362 -329.75362 0.050183024 0.039255791 0.044221809 0.067071473 -329.75362 0 376600 -329.75362 -329.75362 0.0013026091 -0.0012010348 0.0028442525 0.0022646095 -329.75362 0 376663 -329.75362 -329.75362 -0.0004266225 -0.00056556655 -0.0002982003 -0.00041610065 -329.75362 0 Loop time of 0.502356 on 1 procs for 646 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 = -329.753458544 -329.753622735 -329.753622735 Force two-norm initial, final = 0.20952 1.39897e-06 Force max component initial, final = 0.201529 7.02285e-07 Final line search alpha, max atom move = 1 7.02285e-07 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42441 | 0.42441 | 0.42441 | 0.0 | 84.48 Neigh | 0.013847 | 0.013847 | 0.013847 | 0.0 | 2.76 Comm | 0.015145 | 0.015145 | 0.015145 | 0.0 | 3.01 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00064039 | 0.00064039 | 0.00064039 | 0.0 | 0.13 Other | | 0.0482 | | | 9.60 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: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 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 : 376663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376663 -329.75439 -329.75439 -3.880977 -0.48073176 -0.10699738 -11.055202 -329.75439 0 376700 -329.75441 -329.75441 -0.4847806 0.32874151 -0.47747202 -1.3056113 -329.75441 0 376800 -329.75441 -329.75441 -0.0016929586 0.1449391 0.23030761 -0.38032558 -329.75441 0 376900 -329.75441 -329.75441 0.10806738 0.2386163 0.14660745 -0.061021618 -329.75441 0 377000 -329.75441 -329.75441 0.046526762 0.22220666 0.10107453 -0.18370091 -329.75441 0 377100 -329.75441 -329.75441 -0.00023855719 -0.02639129 0.003743426 0.021932193 -329.75441 0 377200 -329.75441 -329.75441 -0.0002176234 -0.00015525589 -0.00041107477 -8.653953e-05 -329.75441 0 377300 -329.75441 -329.75441 -2.0205025e-06 5.0293669e-08 -9.8598525e-07 -5.1258158e-06 -329.75441 0 377400 -329.75441 -329.75441 5.6381667e-10 -1.6276346e-08 5.9377863e-09 1.2030009e-08 -329.75441 0 377446 -329.75441 -329.75441 -2.2767602e-09 -9.9859484e-09 7.5661418e-09 -4.4104739e-09 -329.75441 0 Loop time of 0.568708 on 1 procs for 783 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 = -329.754394753 -329.754410461 -329.754410461 Force two-norm initial, final = 0.0215078 4.20956e-11 Force max component initial, final = 0.0137277 1.24e-11 Final line search alpha, max atom move = 1 1.24e-11 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49575 | 0.49575 | 0.49575 | 0.0 | 87.17 Neigh | 0.0038562 | 0.0038562 | 0.0038562 | 0.0 | 0.68 Comm | 0.015959 | 0.015959 | 0.015959 | 0.0 | 2.81 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.03 Modify | 0.00069785 | 0.00069785 | 0.00069785 | 0.0 | 0.12 Other | | 0.0523 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 377446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377446 -329.76664 -329.76664 -66.949978 -10.348643 -12.661941 -177.83935 -329.76664 0 377500 -329.76685 -329.76685 2.8999013 3.9712083 -1.0528164 5.781312 -329.76685 0 377600 -329.76686 -329.76686 0.3360448 0.58656537 0.257002 0.16456703 -329.76686 0 377700 -329.76686 -329.76686 0.057630972 0.059393491 -0.069697838 0.18319726 -329.76686 0 377800 -329.76686 -329.76686 -0.5463097 -0.53255508 -0.54768201 -0.558692 -329.76686 0 377900 -329.76686 -329.76686 0.065025222 -0.13628761 0.28648743 0.044875852 -329.76686 0 378000 -329.76686 -329.76686 0.0036737248 0.0087030982 0.0022376027 8.0473419e-05 -329.76686 0 378100 -329.76686 -329.76686 0.0049978465 0.0090261282 -0.00065014768 0.0066175591 -329.76686 0 378171 -329.76686 -329.76686 -2.7556835e-05 0.00087332262 0.00017685081 -0.0011328439 -329.76686 0 Loop time of 0.601643 on 1 procs for 725 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 = -329.766641864 -329.766857697 -329.766857697 Force two-norm initial, final = 0.229975 2.94931e-06 Force max component initial, final = 0.22083 1.4067e-06 Final line search alpha, max atom move = 1 1.4067e-06 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49412 | 0.49412 | 0.49412 | 0.0 | 82.13 Neigh | 0.029732 | 0.029732 | 0.029732 | 0.0 | 4.94 Comm | 0.015465 | 0.015465 | 0.015465 | 0.0 | 2.57 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00061226 | 0.00061226 | 0.00061226 | 0.0 | 0.10 Other | | 0.06159 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 378171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378171 -329.78963 -329.78963 -115.65249 7.0165908 -24.091525 -329.88255 -329.78963 0 378200 -329.7903 -329.7903 -35.739294 -15.530399 -58.48349 -33.203992 -329.7903 0 378300 -329.79034 -329.79034 0.089443558 0.25102295 -0.20683253 0.22414025 -329.79034 0 378400 -329.79034 -329.79034 -0.2545022 -0.52511518 0.1492461 -0.38763752 -329.79034 0 378500 -329.79034 -329.79034 0.006438364 0.14147675 -0.037639031 -0.084522623 -329.79034 0 378600 -329.79034 -329.79034 -0.046639118 -0.078418667 -0.0079721062 -0.053526582 -329.79034 0 378700 -329.79034 -329.79034 -0.0024742288 -0.0045601724 -9.6866505e-05 -0.0027656473 -329.79034 0 378800 -329.79034 -329.79034 -4.3968251e-06 1.2155262e-05 2.4606116e-05 -4.9951854e-05 -329.79034 0 378900 -329.79034 -329.79034 4.3592969e-09 4.0363266e-08 -5.2960341e-08 2.5674966e-08 -329.79034 0 379000 -329.79034 -329.79034 -1.8878585e-10 5.2521831e-08 -1.0715111e-07 5.4062926e-08 -329.79034 0 379004 -329.79034 -329.79034 -7.1174852e-08 -6.2077225e-08 -6.3268669e-08 -8.8178662e-08 -329.79034 0 Loop time of 0.625045 on 1 procs for 833 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 = -329.789633583 -329.79034298 -329.79034298 Force two-norm initial, final = 0.425039 1.55568e-10 Force max component initial, final = 0.409603 1.09491e-10 Final line search alpha, max atom move = 1 1.09491e-10 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52828 | 0.52828 | 0.52828 | 0.0 | 84.52 Neigh | 0.018804 | 0.018804 | 0.018804 | 0.0 | 3.01 Comm | 0.018703 | 0.018703 | 0.018703 | 0.0 | 2.99 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.03 Modify | 0.00072861 | 0.00072861 | 0.00072861 | 0.0 | 0.12 Other | | 0.05835 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 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 : 379004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379004 -329.82263 -329.82263 -158.56387 32.145804 -34.926048 -472.91135 -329.82263 0 379100 -329.82409 -329.82409 0.63522796 -2.3067793 7.8513504 -3.6388872 -329.82409 0 379200 -329.8241 -329.8241 -0.72802613 -0.62757499 -2.1678692 0.61136578 -329.8241 0 379300 -329.8241 -329.8241 -0.0083946984 0.031958962 -0.063684263 0.0065412061 -329.8241 0 379344 -329.8241 -329.8241 -0.012413928 -0.012696131 -0.07060155 0.046055898 -329.8241 0 Loop time of 0.256003 on 1 procs for 340 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 = -329.82263082 -329.824095727 -329.824095727 Force two-norm initial, final = 0.610078 0.000106893 Force max component initial, final = 0.587136 8.76423e-05 Final line search alpha, max atom move = 1 8.76423e-05 Iterations, force evaluations = 340 680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20454 | 0.20454 | 0.20454 | 0.0 | 79.90 Neigh | 0.020999 | 0.020999 | 0.020999 | 0.0 | 8.20 Comm | 0.0081363 | 0.0081363 | 0.0081363 | 0.0 | 3.18 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.02 Modify | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.11 Other | | 0.02199 | | | 8.59 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: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 58 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 379344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379344 -329.86529 -329.86529 -206.19913 40.766485 -45.554954 -613.80893 -329.86529 0 379400 -329.86774 -329.86774 -24.925142 1.4120628 -45.508647 -30.678842 -329.86774 0 379500 -329.86779 -329.86779 0.39052028 0.59075041 -0.43451627 1.0153267 -329.86779 0 379600 -329.86779 -329.86779 1.0812727 1.950154 0.31902091 0.97464332 -329.86779 0 379700 -329.86779 -329.86779 -0.035572482 0.30876833 0.54209182 -0.9575776 -329.86779 0 379800 -329.86779 -329.86779 -0.12738155 0.15584327 -0.43627574 -0.10171217 -329.86779 0 379900 -329.86779 -329.86779 -0.032841329 -0.039323971 -0.063634362 0.0044343455 -329.86779 0 380000 -329.86779 -329.86779 -0.008433406 -0.01117263 -0.0077929679 -0.0063346197 -329.86779 0 380100 -329.86779 -329.86779 -7.3742475e-06 -0.00023165891 -0.00013323054 0.00034276671 -329.86779 0 380200 -329.86779 -329.86779 1.8545234e-07 1.5494401e-07 2.1498521e-07 1.8642779e-07 -329.86779 0 380286 -329.86779 -329.86779 6.1402885e-09 4.4735479e-09 4.9963501e-09 8.9509675e-09 -329.86779 0 Loop time of 0.867302 on 1 procs for 942 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 = -329.865288105 -329.867793282 -329.867793282 Force two-norm initial, final = 0.791349 1.53452e-11 Force max component initial, final = 0.761957 1.11123e-11 Final line search alpha, max atom move = 1 1.11123e-11 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73212 | 0.73212 | 0.73212 | 0.0 | 84.41 Neigh | 0.023458 | 0.023458 | 0.023458 | 0.0 | 2.70 Comm | 0.021734 | 0.021734 | 0.021734 | 0.0 | 2.51 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.00089812 | 0.00089812 | 0.00089812 | 0.0 | 0.10 Other | | 0.08893 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 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 : 380286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380286 -329.9178 -329.9178 -256.29622 35.090796 -54.373272 -749.60619 -329.9178 0 380300 -329.9212 -329.9212 -12.513525 -1.9652419 -25.88466 -9.690672 -329.9212 0 380400 -329.9216 -329.9216 0.72508963 1.6621688 -0.361921 0.87502108 -329.9216 0 380500 -329.92161 -329.92161 0.53110325 1.5794693 0.050761747 -0.036921312 -329.92161 0 380600 -329.92161 -329.92161 -0.1487972 -0.023283728 -0.24998018 -0.17312769 -329.92161 0 380700 -329.92161 -329.92161 -6.0661033e-06 8.863207e-05 -0.0001224992 1.5668821e-05 -329.92161 0 380800 -329.92161 -329.92161 1.3501661e-07 5.2634445e-08 -1.5056825e-08 3.674722e-07 -329.92161 0 380900 -329.92161 -329.92161 -1.8666428e-10 -1.8960639e-08 9.1591217e-10 1.7484734e-08 -329.92161 0 380981 -329.92161 -329.92161 -2.1457813e-09 -1.4362596e-09 -2.8332961e-09 -2.1677882e-09 -329.92161 0 Loop time of 0.522549 on 1 procs for 695 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.917799151 -329.921608621 -329.921608621 Force two-norm initial, final = 0.964872 5.70634e-12 Force max component initial, final = 0.930355 3.51566e-12 Final line search alpha, max atom move = 1 3.51566e-12 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42144 | 0.42144 | 0.42144 | 0.0 | 80.65 Neigh | 0.037109 | 0.037109 | 0.037109 | 0.0 | 7.10 Comm | 0.016638 | 0.016638 | 0.016638 | 0.0 | 3.18 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00061917 | 0.00061917 | 0.00061917 | 0.0 | 0.12 Other | | 0.04662 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 106 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 380981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380981 -329.98021 -329.98021 -295.98576 35.247275 -58.108348 -865.0962 -329.98021 0 381000 -329.98498 -329.98498 -14.525877 52.67296 -87.053591 -9.1969984 -329.98498 0 381100 -329.98541 -329.98541 -3.8602475 -2.0811792 6.8226405 -16.322204 -329.98541 0 381200 -329.98542 -329.98542 -0.32152203 -0.21419931 -0.35090031 -0.39946647 -329.98542 0 381300 -329.98542 -329.98542 -0.24087708 -0.31333153 -0.24196433 -0.1673354 -329.98542 0 381400 -329.98542 -329.98542 -0.00094254815 -0.0056775402 -0.013303667 0.016153563 -329.98542 0 381500 -329.98542 -329.98542 1.2182431e-05 -9.5672023e-06 6.596545e-05 -1.9850955e-05 -329.98542 0 381515 -329.98542 -329.98542 -0.00014898353 -0.00020557438 -0.00014327246 -9.8103755e-05 -329.98542 0 Loop time of 0.395977 on 1 procs for 534 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.980210434 -329.985415996 -329.985415996 Force two-norm initial, final = 1.11272 3.40626e-07 Force max component initial, final = 1.07344 2.54977e-07 Final line search alpha, max atom move = 1 2.54977e-07 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31509 | 0.31509 | 0.31509 | 0.0 | 79.57 Neigh | 0.032435 | 0.032435 | 0.032435 | 0.0 | 8.19 Comm | 0.012883 | 0.012883 | 0.012883 | 0.0 | 3.25 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.03 Modify | 0.00046635 | 0.00046635 | 0.00046635 | 0.0 | 0.12 Other | | 0.03498 | | | 8.83 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: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 381515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381515 -330.05123 -330.05123 -316.41408 48.048261 -55.906795 -941.3837 -330.05123 0 381600 -330.05759 -330.05759 -1.4897853 0.43562457 -9.2022762 4.2972956 -330.05759 0 381700 -330.05763 -330.05763 0.55320905 -0.95138857 0.66164294 1.9493728 -330.05763 0 381800 -330.05763 -330.05763 0.67754675 1.782865 0.27786414 -0.028088884 -330.05763 0 381900 -330.05763 -330.05763 0.070033826 0.25893757 0.050200708 -0.099036803 -330.05763 0 382000 -330.05763 -330.05763 0.15115041 0.3777413 0.19778955 -0.12207961 -330.05763 0 382100 -330.05763 -330.05763 0.20419884 0.42018248 0.12988827 0.062525766 -330.05763 0 382200 -330.05763 -330.05763 0.0093054869 0.017676695 0.011377224 -0.0011374579 -330.05763 0 382300 -330.05763 -330.05763 0.0042698243 0.014084934 0.0057683892 -0.0070438502 -330.05763 0 382400 -330.05763 -330.05763 3.2485547e-05 -0.00013615346 0.00015494912 7.8660986e-05 -330.05763 0 382500 -330.05763 -330.05763 -2.80253e-07 -3.4958942e-07 -2.8475261e-07 -2.0641696e-07 -330.05763 0 382515 -330.05763 -330.05763 -7.6531062e-07 -1.2786349e-06 -9.2754889e-08 -9.245421e-07 -330.05763 0 Loop time of 0.761453 on 1 procs for 1000 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.051227436 -330.057629902 -330.057629902 Force two-norm initial, final = 1.21147 1.99191e-09 Force max component initial, final = 1.16778 1.58538e-09 Final line search alpha, max atom move = 1 1.58538e-09 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62879 | 0.62879 | 0.62879 | 0.0 | 82.58 Neigh | 0.035894 | 0.035894 | 0.035894 | 0.0 | 4.71 Comm | 0.023862 | 0.023862 | 0.023862 | 0.0 | 3.13 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.02 Modify | 0.00096488 | 0.00096488 | 0.00096488 | 0.0 | 0.13 Other | | 0.07175 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 88 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 382515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382515 -330.12751 -330.12751 -320.57691 57.195723 -51.745648 -967.18082 -330.12751 0 382600 -330.1346 -330.1346 8.7618976 2.93367 8.4993065 14.852716 -330.1346 0 382700 -330.13465 -330.13465 -0.86427794 -2.7028229 -1.2486905 1.3586796 -330.13465 0 382800 -330.13465 -330.13465 -1.6388171 -1.4700566 -2.4922521 -0.95414261 -330.13465 0 382900 -330.13465 -330.13465 0.9103051 0.17683851 1.2107656 1.3433112 -330.13465 0 383000 -330.13465 -330.13465 0.43144096 0.22213194 0.50391686 0.56827407 -330.13465 0 383100 -330.13465 -330.13465 0.18813103 0.43313846 0.1800052 -0.04875056 -330.13465 0 383200 -330.13465 -330.13465 0.46174132 0.4408219 0.69204764 0.25235443 -330.13465 0 383300 -330.13465 -330.13465 0.0023307451 -0.016066738 -0.0054125316 0.028471505 -330.13465 0 383400 -330.13465 -330.13465 -0.0042961961 -0.0072006902 -0.002434722 -0.0032531761 -330.13465 0 383500 -330.13465 -330.13465 0.00022984554 0.00019201717 0.00053561978 -3.8100329e-05 -330.13465 0 383600 -330.13465 -330.13465 -6.6302522e-08 5.0813297e-08 1.0675148e-07 -3.5647235e-07 -330.13465 0 383700 -330.13465 -330.13465 -4.2845214e-08 -1.5005562e-08 -6.0111964e-08 -5.3418115e-08 -330.13465 0 383773 -330.13465 -330.13465 -4.5562712e-10 -3.8613142e-09 4.2349894e-09 -1.7405566e-09 -330.13465 0 Loop time of 1.04168 on 1 procs for 1258 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 = -330.127506419 -330.134653207 -330.134653207 Force two-norm initial, final = 1.24651 9.22089e-12 Force max component initial, final = 1.19944 5.25064e-12 Final line search alpha, max atom move = 1 5.25064e-12 Iterations, force evaluations = 1258 2516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82505 | 0.82505 | 0.82505 | 0.0 | 79.20 Neigh | 0.078289 | 0.078289 | 0.078289 | 0.0 | 7.52 Comm | 0.045792 | 0.045792 | 0.045792 | 0.0 | 4.40 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.02 Modify | 0.0012016 | 0.0012016 | 0.0012016 | 0.0 | 0.12 Other | | 0.09113 | | | 8.75 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: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 Neighbor list builds = 108 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 : 383773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383773 -330.20384 -330.20384 -314.18224 46.374778 -48.782821 -940.13869 -330.20384 0 383800 -330.21069 -330.21069 30.294807 35.009291 12.826808 43.048322 -330.21069 0 383900 -330.2111 -330.2111 -0.90478264 -1.8897436 -0.72727661 -0.097327677 -330.2111 0 384000 -330.21111 -330.21111 0.67469746 1.8641059 2.5451536 -2.3851671 -330.21111 0 384100 -330.21111 -330.21111 0.082130607 0.32052769 -0.17434728 0.10021142 -330.21111 0 384200 -330.21111 -330.21111 5.1413679e-06 -0.00015393638 -0.00019970447 0.00036906496 -330.21111 0 384300 -330.21111 -330.21111 2.1483039e-06 2.9154244e-05 2.6268457e-05 -4.897779e-05 -330.21111 0 384400 -330.21111 -330.21111 -6.1826989e-09 -6.2814596e-08 9.3576956e-07 -8.9150306e-07 -330.21111 0 384500 -330.21111 -330.21111 8.6509761e-09 1.7708724e-08 6.9501025e-09 1.2941023e-09 -330.21111 0 384592 -330.21111 -330.21111 5.3112858e-09 4.1019192e-09 8.8670111e-09 2.9649271e-09 -330.21111 0 Loop time of 0.617157 on 1 procs for 819 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 = -330.203843067 -330.211105486 -330.211105486 Force two-norm initial, final = 1.21321 1.40848e-11 Force max component initial, final = 1.16558 1.09907e-11 Final line search alpha, max atom move = 1 1.09907e-11 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50664 | 0.50664 | 0.50664 | 0.0 | 82.09 Neigh | 0.03351 | 0.03351 | 0.03351 | 0.0 | 5.43 Comm | 0.019364 | 0.019364 | 0.019364 | 0.0 | 3.14 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00073218 | 0.00073218 | 0.00073218 | 0.0 | 0.12 Other | | 0.05678 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 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 : 384592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384592 -330.27371 -330.27371 -295.85367 13.306071 -46.126407 -854.74068 -330.27371 0 384600 -330.27885 -330.27885 21.682998 61.557228 23.047724 -19.555957 -330.27885 0 384700 -330.28022 -330.28022 42.187152 -20.077711 78.860137 67.77903 -330.28022 0 384800 -330.28026 -330.28026 0.84495268 0.3549233 1.8223353 0.3575994 -330.28026 0 384900 -330.28026 -330.28026 1.0091591 0.79546387 2.6549424 -0.42292888 -330.28026 0 385000 -330.28026 -330.28026 -0.15484713 -0.012942601 -0.1960166 -0.25558218 -330.28026 0 385100 -330.28026 -330.28026 -0.035548805 -0.051485753 -0.051921119 -0.0032395441 -330.28026 0 385200 -330.28026 -330.28026 -0.043554776 -0.032140869 -0.0049061531 -0.093617305 -330.28026 0 385227 -330.28026 -330.28026 0.043504455 0.019820222 0.042074576 0.068618568 -330.28026 0 Loop time of 0.502684 on 1 procs for 635 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 = -330.273712292 -330.280263364 -330.280263364 Force two-norm initial, final = 1.10401 0.000115831 Force max component initial, final = 1.05942 8.50702e-05 Final line search alpha, max atom move = 1 8.50702e-05 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41417 | 0.41417 | 0.41417 | 0.0 | 82.39 Neigh | 0.028082 | 0.028082 | 0.028082 | 0.0 | 5.59 Comm | 0.015308 | 0.015308 | 0.015308 | 0.0 | 3.05 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00056696 | 0.00056696 | 0.00056696 | 0.0 | 0.11 Other | | 0.04444 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14753 ave 14753 max 14753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14753 Ave neighs/atom = 127.181 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 : 385227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385227 -330.32978 -330.32978 -253.01551 -30.545662 -38.939256 -689.56162 -330.32978 0 385300 -330.33452 -330.33452 6.8518522 12.760128 2.2610106 5.5344184 -330.33452 0 385400 -330.33456 -330.33456 -0.029984116 -3.1452107 2.3133931 0.74186528 -330.33456 0 385500 -330.33456 -330.33456 -0.33188302 0.70426983 -1.2559347 -0.44398418 -330.33456 0 385558 -330.33456 -330.33456 0.00019814322 0.0015591061 -0.001521949 0.00055727253 -330.33456 0 Loop time of 0.261771 on 1 procs for 331 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 = -330.3297847 -330.334563979 -330.334563979 Force two-norm initial, final = 0.893015 3.50348e-06 Force max component initial, final = 0.854472 1.93116e-06 Final line search alpha, max atom move = 1 1.93116e-06 Iterations, force evaluations = 331 662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20348 | 0.20348 | 0.20348 | 0.0 | 77.73 Neigh | 0.025943 | 0.025943 | 0.025943 | 0.0 | 9.91 Comm | 0.0087519 | 0.0087519 | 0.0087519 | 0.0 | 3.34 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.02 Modify | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 0.11 Other | | 0.02327 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14777 ave 14777 max 14777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14777 Ave neighs/atom = 127.388 Neighbor list builds = 74 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 385558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385558 -330.36491 -330.36491 -163.37605 -60.800565 -19.435304 -409.89227 -330.36491 0 385600 -330.36684 -330.36684 10.760773 7.1732053 54.389842 -29.280729 -330.36684 0 385700 -330.36696 -330.36696 -0.62419716 -4.5213069 5.4841507 -2.8354354 -330.36696 0 385800 -330.36696 -330.36696 -0.83469286 -0.60368668 -1.2792822 -0.62110968 -330.36696 0 385900 -330.36696 -330.36696 -1.9072347 -0.73518625 -2.1829972 -2.8035207 -330.36696 0 386000 -330.36696 -330.36696 0.19502893 0.10093929 -0.050936774 0.53508428 -330.36696 0 386100 -330.36696 -330.36696 0.019067192 0.0064265536 0.023006568 0.027768454 -330.36696 0 386200 -330.36696 -330.36696 0.044675262 0.073609394 0.094069024 -0.03365263 -330.36696 0 386300 -330.36696 -330.36696 0.0012861574 -0.0022235866 0.0061330875 -5.1028588e-05 -330.36696 0 386400 -330.36696 -330.36696 5.1078591e-05 0.00079030552 0.00033748535 -0.00097455511 -330.36696 0 386500 -330.36696 -330.36696 3.0844011e-05 1.9601986e-05 4.0367452e-05 3.2562596e-05 -330.36696 0 386600 -330.36696 -330.36696 9.8344177e-07 6.8595674e-07 9.9907387e-07 1.2652947e-06 -330.36696 0 386700 -330.36696 -330.36696 2.3833085e-09 1.9508935e-09 -9.5928796e-10 6.1583198e-09 -330.36696 0 386705 -330.36696 -330.36696 -2.8504678e-08 2.7306672e-10 -9.4245278e-08 8.458178e-09 -330.36696 0 Loop time of 0.865548 on 1 procs for 1147 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.364911163 -330.366960762 -330.366960762 Force two-norm initial, final = 0.537386 1.31429e-10 Force max component initial, final = 0.507802 1.16735e-10 Final line search alpha, max atom move = 1 1.16735e-10 Iterations, force evaluations = 1147 2294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.722 | 0.722 | 0.722 | 0.0 | 83.42 Neigh | 0.031694 | 0.031694 | 0.031694 | 0.0 | 3.66 Comm | 0.027178 | 0.027178 | 0.027178 | 0.0 | 3.14 Output | 0.00021243 | 0.00021243 | 0.00021243 | 0.0 | 0.02 Modify | 0.0011072 | 0.0011072 | 0.0011072 | 0.0 | 0.13 Other | | 0.08335 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 94 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 386705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386705 -330.37387 -330.37387 -5.6023173 -52.454845 24.077783 11.570109 -330.37387 0 386800 -330.37407 -330.37407 -0.43815985 -0.69530462 -0.70288646 0.083711525 -330.37407 0 386900 -330.37408 -330.37408 1.2781088 1.2639398 0.97724826 1.5931383 -330.37408 0 387000 -330.37408 -330.37408 0.026524375 0.019671108 0.026432581 0.033469437 -330.37408 0 387100 -330.37408 -330.37408 0.00019235022 0.00032792213 5.4195081e-05 0.00019493346 -330.37408 0 387200 -330.37408 -330.37408 -1.2294942e-06 -1.5068255e-06 -1.0364244e-06 -1.1452327e-06 -330.37408 0 387267 -330.37408 -330.37408 1.9946e-10 -5.142072e-10 7.0194129e-10 4.106459e-10 -330.37408 0 Loop time of 0.420672 on 1 procs for 562 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.373869351 -330.374081449 -330.374081449 Force two-norm initial, final = 0.0907006 1.27059e-11 Force max component initial, final = 0.0649736 4.05997e-12 Final line search alpha, max atom move = 1 4.05997e-12 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34571 | 0.34571 | 0.34571 | 0.0 | 82.18 Neigh | 0.021873 | 0.021873 | 0.021873 | 0.0 | 5.20 Comm | 0.013377 | 0.013377 | 0.013377 | 0.0 | 3.18 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.03 Modify | 0.00051713 | 0.00051713 | 0.00051713 | 0.0 | 0.12 Other | | 0.03909 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 64 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 387267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387267 -330.35464 -330.35464 168.0274 -42.648023 84.594491 462.13574 -330.35464 0 387300 -330.3563 -330.3563 4.2641713 -16.533145 30.80136 -1.4757015 -330.3563 0 387400 -330.35639 -330.35639 -2.4414118 -7.7406119 1.6266465 -1.21027 -330.35639 0 387500 -330.35639 -330.35639 -0.24747119 -0.7496789 0.35542977 -0.34816444 -330.35639 0 387600 -330.35639 -330.35639 -0.0048498675 -0.11328576 -0.051934016 0.15067017 -330.35639 0 387700 -330.35639 -330.35639 0.024080009 0.010940377 0.083123711 -0.021824063 -330.35639 0 387800 -330.35639 -330.35639 0.037796803 0.084252181 0.017421418 0.011716812 -330.35639 0 387900 -330.35639 -330.35639 0.00060576119 -0.0032404811 0.0054235081 -0.00036574338 -330.35639 0 388000 -330.35639 -330.35639 0.0053446634 0.0035411131 0.0072862412 0.005206636 -330.35639 0 388100 -330.35639 -330.35639 1.6881254e-07 1.9616702e-06 -1.4191686e-06 -3.6063993e-08 -330.35639 0 388200 -330.35639 -330.35639 -5.5891115e-09 -1.7877752e-09 -1.7397216e-08 2.4176563e-09 -330.35639 0 388228 -330.35639 -330.35639 -1.2022816e-09 2.7709785e-09 5.770692e-10 -6.9548926e-09 -330.35639 0 Loop time of 0.723844 on 1 procs for 961 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.354635346 -330.35638907 -330.35638907 Force two-norm initial, final = 0.608084 9.35102e-12 Force max component initial, final = 0.572423 8.61354e-12 Final line search alpha, max atom move = 1 8.61354e-12 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60846 | 0.60846 | 0.60846 | 0.0 | 84.06 Neigh | 0.021209 | 0.021209 | 0.021209 | 0.0 | 2.93 Comm | 0.023076 | 0.023076 | 0.023076 | 0.0 | 3.19 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.03 Modify | 0.00090957 | 0.00090957 | 0.00090957 | 0.0 | 0.13 Other | | 0.07 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 388228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388228 -330.31441 -330.31441 255.14961 -69.022923 121.75631 712.71545 -330.31441 0 388300 -330.31816 -330.31816 15.291174 7.4598702 20.40669 18.00696 -330.31816 0 388400 -330.3182 -330.3182 0.16337082 -0.78836416 0.70616297 0.57231365 -330.3182 0 388500 -330.3182 -330.3182 0.19451999 0.25593805 0.054296986 0.27332492 -330.3182 0 388600 -330.3182 -330.3182 0.52971409 0.074363255 0.61094148 0.90383753 -330.3182 0 388700 -330.3182 -330.3182 0.0009634425 -0.007459012 0.0066239261 0.0037254135 -330.3182 0 388800 -330.3182 -330.3182 -0.00011570524 -0.00013428383 -9.7675539e-05 -0.00011515634 -330.3182 0 388900 -330.3182 -330.3182 -1.1713044e-06 -9.8567764e-07 -1.3368523e-06 -1.1913832e-06 -330.3182 0 389000 -330.3182 -330.3182 3.3343429e-07 5.0301745e-07 4.2990226e-07 6.7383161e-08 -330.3182 0 389061 -330.3182 -330.3182 5.3000248e-09 4.2057809e-09 5.632129e-09 6.0621644e-09 -330.3182 0 Loop time of 0.638844 on 1 procs for 833 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.314405252 -330.318200687 -330.318200687 Force two-norm initial, final = 0.935817 1.21197e-11 Force max component initial, final = 0.882911 7.50844e-12 Final line search alpha, max atom move = 1 7.50844e-12 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52768 | 0.52768 | 0.52768 | 0.0 | 82.60 Neigh | 0.029182 | 0.029182 | 0.029182 | 0.0 | 4.57 Comm | 0.020118 | 0.020118 | 0.020118 | 0.0 | 3.15 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.03 Modify | 0.00086927 | 0.00086927 | 0.00086927 | 0.0 | 0.14 Other | | 0.06081 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3432 ave 3432 max 3432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14776 ave 14776 max 14776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14776 Ave neighs/atom = 127.379 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 : 389061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389061 -330.26162 -330.26162 288.41686 -98.934825 138.13124 826.05416 -330.26162 0 389100 -330.26636 -330.26636 3.5801462 5.4385464 -0.44942542 5.7513177 -330.26636 0 389200 -330.2665 -330.2665 -3.7630964 0.87427633 -8.6077674 -3.5557983 -330.2665 0 389300 -330.2665 -330.2665 0.34269573 0.46945427 0.35293351 0.2056994 -330.2665 0 389400 -330.2665 -330.2665 0.41163207 0.67988954 0.32548433 0.22952235 -330.2665 0 389500 -330.2665 -330.2665 0.29219179 0.58761565 0.36688331 -0.077923601 -330.2665 0 389600 -330.2665 -330.2665 0.16120401 0.13980067 0.12311725 0.22069411 -330.2665 0 389700 -330.2665 -330.2665 0.20022262 0.018714489 0.14921227 0.4327411 -330.2665 0 389800 -330.2665 -330.2665 0.050888626 0.069958106 0.052249127 0.030458645 -330.2665 0 389885 -330.2665 -330.2665 -0.0010457846 -0.0018113618 -0.00069439866 -0.00063159322 -330.2665 0 Loop time of 0.60619 on 1 procs for 824 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.261620382 -330.266498647 -330.266498647 Force two-norm initial, final = 1.08638 3.41578e-06 Force max component initial, final = 1.02349 2.24537e-06 Final line search alpha, max atom move = 1 2.24537e-06 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50478 | 0.50478 | 0.50478 | 0.0 | 83.27 Neigh | 0.025173 | 0.025173 | 0.025173 | 0.0 | 4.15 Comm | 0.018866 | 0.018866 | 0.018866 | 0.0 | 3.11 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.03 Modify | 0.00076699 | 0.00076699 | 0.00076699 | 0.0 | 0.13 Other | | 0.05643 | | | 9.31 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: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 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 : 389885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389885 -330.22037 -330.22037 205.21483 51.393944 5.7708221 558.47973 -330.22037 0 389900 -330.22242 -330.22242 118.05564 232.16593 112.38052 9.6204555 -330.22242 0 390000 -330.22261 -330.22261 4.0983488 1.7109545 6.1695515 4.4145402 -330.22261 0 390100 -330.22262 -330.22262 -0.068562314 -0.28278115 0.25562118 -0.17852697 -330.22262 0 390200 -330.22262 -330.22262 -0.008166813 -0.009269218 -0.00660583 -0.0086253909 -330.22262 0 390300 -330.22262 -330.22262 -1.4896751e-05 0.00021516262 -0.00094437283 0.00068451996 -330.22262 0 390368 -330.22262 -330.22262 -1.6171856e-06 -1.8458725e-05 -5.2262625e-06 1.8833431e-05 -330.22262 0 Loop time of 0.388395 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 = -330.220372295 -330.222617603 -330.222617603 Force two-norm initial, final = 0.723725 1.13262e-07 Force max component initial, final = 0.692099 2.43605e-08 Final line search alpha, max atom move = 1 2.43605e-08 Iterations, force evaluations = 483 965 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30646 | 0.30646 | 0.30646 | 0.0 | 78.90 Neigh | 0.03246 | 0.03246 | 0.03246 | 0.0 | 8.36 Comm | 0.013155 | 0.013155 | 0.013155 | 0.0 | 3.39 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.0004282 | 0.0004282 | 0.0004282 | 0.0 | 0.11 Other | | 0.0358 | | | 9.22 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: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 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 : 390368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390368 -330.15456 -330.15456 307.33869 -105.79444 117.82308 909.98744 -330.15456 0 390400 -330.15986 -330.15986 -33.089152 -91.342401 -6.1478526 -1.7772037 -330.15986 0 390500 -330.16013 -330.16013 -3.5865799 -1.3258204 -8.2411241 -1.1927952 -330.16013 0 390600 -330.16013 -330.16013 -0.040320276 -0.40749466 0.16644642 0.12008741 -330.16013 0 390700 -330.16013 -330.16013 0.099006869 -0.32510136 0.43832627 0.1837957 -330.16013 0 390800 -330.16013 -330.16013 -0.00073282765 -0.0020697359 -0.0029694737 0.0028407266 -330.16013 0 390900 -330.16013 -330.16013 -0.001353814 -0.0020533593 -0.00073795461 -0.001270128 -330.16013 0 391000 -330.16013 -330.16013 -0.0013640854 -0.001792114 -0.0011983358 -0.0011018064 -330.16013 0 391033 -330.16013 -330.16013 0.0026735389 0.0034029715 0.001872364 0.0027452812 -330.16013 0 Loop time of 0.51183 on 1 procs for 665 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.154561387 -330.160134429 -330.160134429 Force two-norm initial, final = 1.18915 5.99317e-06 Force max component initial, final = 1.12787 4.21976e-06 Final line search alpha, max atom move = 1 4.21976e-06 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41376 | 0.41376 | 0.41376 | 0.0 | 80.84 Neigh | 0.034162 | 0.034162 | 0.034162 | 0.0 | 6.67 Comm | 0.01643 | 0.01643 | 0.01643 | 0.0 | 3.21 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00056887 | 0.00056887 | 0.00056887 | 0.0 | 0.11 Other | | 0.04679 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14729 ave 14729 max 14729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14729 Ave neighs/atom = 126.974 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 : 391033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391033 -330.09352 -330.09352 294.83546 -99.245631 115.51984 868.23218 -330.09352 0 391100 -330.09839 -330.09839 44.480721 38.854033 42.166681 52.421448 -330.09839 0 391200 -330.09846 -330.09846 -3.1645069 -4.0605164 -2.9229187 -2.5100856 -330.09846 0 391300 -330.09846 -330.09846 -0.062192427 0.94510912 -0.1372927 -0.99439369 -330.09846 0 391400 -330.09846 -330.09846 -0.011108801 0.031191394 0.025931219 -0.090449016 -330.09846 0 391500 -330.09846 -330.09846 -0.025584793 -0.016243841 0.0037281049 -0.064238644 -330.09846 0 391600 -330.09846 -330.09846 -0.009256526 -0.014951572 -0.0099133264 -0.00290468 -330.09846 0 391700 -330.09846 -330.09846 0.0035425771 0.014697968 1.4651848e-05 -0.0040848884 -330.09846 0 391800 -330.09846 -330.09846 -3.1832734e-07 4.8776103e-07 3.2155014e-07 -1.7642932e-06 -330.09846 0 391900 -330.09846 -330.09846 5.5597302e-08 5.2088622e-08 7.2867798e-08 4.1835487e-08 -330.09846 0 391936 -330.09846 -330.09846 -1.2897597e-08 -1.2061868e-08 -9.2108817e-09 -1.7420042e-08 -330.09846 0 Loop time of 0.702411 on 1 procs for 903 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.093521721 -330.098460625 -330.098460625 Force two-norm initial, final = 1.13403 2.98084e-11 Force max component initial, final = 1.07635 2.15922e-11 Final line search alpha, max atom move = 1 2.15922e-11 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58265 | 0.58265 | 0.58265 | 0.0 | 82.95 Neigh | 0.02798 | 0.02798 | 0.02798 | 0.0 | 3.98 Comm | 0.021873 | 0.021873 | 0.021873 | 0.0 | 3.11 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.03 Modify | 0.00090647 | 0.00090647 | 0.00090647 | 0.0 | 0.13 Other | | 0.06881 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 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 : 391936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391936 -330.03779 -330.03779 272.80013 -77.019238 108.24246 787.17718 -330.03779 0 392000 -330.04168 -330.04168 -23.645114 -65.172172 0.59535099 -6.3585228 -330.04168 0 392100 -330.04177 -330.04177 2.5872948 5.1056665 1.3958744 1.2603434 -330.04177 0 392200 -330.04177 -330.04177 0.012136983 -0.059947728 0.050000309 0.046358369 -330.04177 0 392300 -330.04177 -330.04177 0.087208084 0.087835037 0.10003483 0.073754389 -330.04177 0 392400 -330.04177 -330.04177 -0.049724015 -0.042204617 -0.051712129 -0.055255298 -330.04177 0 392459 -330.04177 -330.04177 -0.001459981 0.0051027022 -0.00025637963 -0.0092262656 -330.04177 0 Loop time of 0.379456 on 1 procs for 523 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.037791201 -330.041767646 -330.041767646 Force two-norm initial, final = 1.02635 1.31394e-05 Force max component initial, final = 0.976078 1.14389e-05 Final line search alpha, max atom move = 1 1.14389e-05 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30685 | 0.30685 | 0.30685 | 0.0 | 80.87 Neigh | 0.026635 | 0.026635 | 0.026635 | 0.0 | 7.02 Comm | 0.012167 | 0.012167 | 0.012167 | 0.0 | 3.21 Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.02 Modify | 0.00042701 | 0.00042701 | 0.00042701 | 0.0 | 0.11 Other | | 0.03329 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14713 ave 14713 max 14713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14713 Ave neighs/atom = 126.836 Neighbor list builds = 81 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 392459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392459 -329.99005 -329.99005 238.16872 -54.967749 94.599812 674.87411 -329.99005 0 392500 -329.99285 -329.99285 2.6837622 16.870277 -37.914447 29.095457 -329.99285 0 392600 -329.99292 -329.99292 -3.8857057 -4.0091623 -5.1901735 -2.4577813 -329.99292 0 392700 -329.99293 -329.99293 -0.25646161 -0.10417523 -0.31111752 -0.35409208 -329.99293 0 392800 -329.99293 -329.99293 -0.21457145 -0.1711643 -0.33977283 -0.13277723 -329.99293 0 392900 -329.99293 -329.99293 -0.039327077 -0.045717184 -0.088373697 0.01610965 -329.99293 0 393000 -329.99293 -329.99293 -0.0043471912 -0.0029574542 -0.0071309684 -0.0029531509 -329.99293 0 393100 -329.99293 -329.99293 -8.6064231e-05 -7.7891252e-05 -9.6767548e-05 -8.3533891e-05 -329.99293 0 393200 -329.99293 -329.99293 -3.9568938e-09 -1.0810039e-06 6.5180134e-07 4.1733192e-07 -329.99293 0 393267 -329.99293 -329.99293 -4.0712091e-08 -5.0976033e-08 -3.9142575e-08 -3.2017666e-08 -329.99293 0 Loop time of 0.644417 on 1 procs for 808 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 = -329.990048204 -329.992926023 -329.992926023 Force two-norm initial, final = 0.878391 9.76774e-11 Force max component initial, final = 0.837 6.32413e-11 Final line search alpha, max atom move = 1 6.32413e-11 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5228 | 0.5228 | 0.5228 | 0.0 | 81.13 Neigh | 0.030051 | 0.030051 | 0.030051 | 0.0 | 4.66 Comm | 0.032021 | 0.032021 | 0.032021 | 0.0 | 4.97 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.00079083 | 0.00079083 | 0.00079083 | 0.0 | 0.12 Other | | 0.0586 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 Neighbor list builds = 72 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 393267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393267 -329.95167 -329.95167 192.15835 -38.891032 74.763798 540.60228 -329.95167 0 393300 -329.95343 -329.95343 28.828192 30.411314 25.517507 30.555755 -329.95343 0 393400 -329.95349 -329.95349 0.41483629 0.5026644 0.79390772 -0.05206326 -329.95349 0 393500 -329.9535 -329.9535 -1.5647797 -1.3031197 -1.2091202 -2.1820992 -329.9535 0 393563 -329.9535 -329.9535 -0.0011707786 -0.075638688 0.00034486755 0.071781484 -329.9535 0 Loop time of 0.247946 on 1 procs for 296 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 = -329.951671476 -329.953495797 -329.953495797 Force two-norm initial, final = 0.702403 0.000150997 Force max component initial, final = 0.670599 9.38495e-05 Final line search alpha, max atom move = 1 9.38495e-05 Iterations, force evaluations = 296 592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19262 | 0.19262 | 0.19262 | 0.0 | 77.69 Neigh | 0.025116 | 0.025116 | 0.025116 | 0.0 | 10.13 Comm | 0.008266 | 0.008266 | 0.008266 | 0.0 | 3.33 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.02 Modify | 0.00026345 | 0.00026345 | 0.00026345 | 0.0 | 0.11 Other | | 0.02163 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14711 ave 14711 max 14711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14711 Ave neighs/atom = 126.819 Neighbor list builds = 69 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 393563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393563 -329.92338 -329.92338 143.7045 -17.564508 52.731713 395.9463 -329.92338 0 393600 -329.92429 -329.92429 6.032505 -3.9074568 9.6058695 12.399102 -329.92429 0 393700 -329.92435 -329.92435 -0.1858433 0.11437745 0.16281662 -0.83472396 -329.92435 0 393800 -329.92435 -329.92435 -0.28022389 -0.50747658 -0.002378532 -0.33081655 -329.92435 0 393900 -329.92435 -329.92435 -0.5210736 -0.46644084 -0.27263342 -0.82414653 -329.92435 0 394000 -329.92435 -329.92435 0.1543612 0.22697927 -0.34049 0.57659434 -329.92435 0 394100 -329.92435 -329.92435 0.11895084 0.21144995 0.086566562 0.058836002 -329.92435 0 394200 -329.92435 -329.92435 0.0069132542 0.018807195 0.00018386452 0.0017487034 -329.92435 0 394300 -329.92435 -329.92435 -0.00019702958 -0.0011983662 -0.0024325121 0.0030397896 -329.92435 0 394400 -329.92435 -329.92435 -5.3473518e-06 -5.9274376e-06 -6.6166023e-06 -3.4980154e-06 -329.92435 0 394449 -329.92435 -329.92435 9.1103558e-08 1.8903825e-07 5.5919741e-08 2.8352681e-08 -329.92435 0 Loop time of 0.644413 on 1 procs for 886 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.923379603 -329.924347226 -329.924347226 Force two-norm initial, final = 0.512845 2.4831e-10 Force max component initial, final = 0.491236 2.34571e-10 Final line search alpha, max atom move = 1 2.34571e-10 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54239 | 0.54239 | 0.54239 | 0.0 | 84.17 Neigh | 0.021489 | 0.021489 | 0.021489 | 0.0 | 3.33 Comm | 0.019503 | 0.019503 | 0.019503 | 0.0 | 3.03 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.03 Modify | 0.00076008 | 0.00076008 | 0.00076008 | 0.0 | 0.12 Other | | 0.0601 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 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 : 394449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394449 -329.90596 -329.90596 93.488074 4.5028511 31.398441 244.56293 -329.90596 0 394500 -329.90632 -329.90632 0.20655563 1.0101867 -1.518351 1.1278312 -329.90632 0 394600 -329.90633 -329.90633 0.00078115704 -0.46960274 -0.1017333 0.57367951 -329.90633 0 394700 -329.90633 -329.90633 -0.48430633 -0.47556968 -0.61450858 -0.36284072 -329.90633 0 394800 -329.90633 -329.90633 0.00033769149 0.00034371136 0.00035747588 0.00031188724 -329.90633 0 394900 -329.90633 -329.90633 2.3338696e-07 2.4362981e-07 2.2036779e-07 2.3616328e-07 -329.90633 0 394980 -329.90633 -329.90633 -4.9925269e-09 -1.3520209e-08 -4.0582909e-09 2.6009187e-09 -329.90633 0 Loop time of 0.395738 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 = -329.905960537 -329.906326159 -329.906326159 Force two-norm initial, final = 0.315924 1.80515e-11 Force max component initial, final = 0.303457 1.67776e-11 Final line search alpha, max atom move = 1 1.67776e-11 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3309 | 0.3309 | 0.3309 | 0.0 | 83.62 Neigh | 0.015486 | 0.015486 | 0.015486 | 0.0 | 3.91 Comm | 0.012089 | 0.012089 | 0.012089 | 0.0 | 3.05 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00047159 | 0.00047159 | 0.00047159 | 0.0 | 0.12 Other | | 0.0367 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 394980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394980 -329.90009 -329.90009 33.774492 5.9307274 10.749054 84.643694 -329.90009 0 395000 -329.90014 -329.90014 7.2800956 10.233196 0.81289531 10.794196 -329.90014 0 395100 -329.90014 -329.90014 -1.1135778 -0.32723729 -2.730713 -0.28278311 -329.90014 0 395200 -329.90014 -329.90014 -0.71487458 -0.11376769 -0.9939112 -1.0369449 -329.90014 0 395300 -329.90014 -329.90014 -0.26436973 -0.014283472 -0.45557959 -0.32324613 -329.90014 0 395400 -329.90014 -329.90014 0.026450431 0.048711819 0.024505032 0.0061344414 -329.90014 0 395500 -329.90014 -329.90014 -0.00029383004 0.00065618746 0.00067025586 -0.0022079334 -329.90014 0 395600 -329.90014 -329.90014 -0.00068800674 0.00038857104 -0.001726615 -0.00072597627 -329.90014 0 395700 -329.90014 -329.90014 6.4192445e-05 9.8608303e-05 0.00010194827 -7.979239e-06 -329.90014 0 395800 -329.90014 -329.90014 -8.9209076e-09 -5.1295489e-09 -1.5914446e-08 -5.7187283e-09 -329.90014 0 395820 -329.90014 -329.90014 -1.5825247e-09 -4.2244676e-09 -2.9210644e-09 2.397958e-09 -329.90014 0 Loop time of 0.599913 on 1 procs for 840 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 = -329.900091128 -329.900140473 -329.900140473 Force two-norm initial, final = 0.10968 1.75764e-11 Force max component initial, final = 0.105036 7.97679e-12 Final line search alpha, max atom move = 1 7.97679e-12 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51614 | 0.51614 | 0.51614 | 0.0 | 86.04 Neigh | 0.0087721 | 0.0087721 | 0.0087721 | 0.0 | 1.46 Comm | 0.017594 | 0.017594 | 0.017594 | 0.0 | 2.93 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.03 Modify | 0.00075674 | 0.00075674 | 0.00075674 | 0.0 | 0.13 Other | | 0.05648 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 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 : 395820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395820 -329.90591 -329.90591 -31.170176 -5.8130797 -9.7296365 -77.967812 -329.90591 0 395900 -329.90597 -329.90597 -0.85077925 -0.78962262 -0.68057207 -1.0821431 -329.90597 0 396000 -329.90597 -329.90597 -0.53748628 -0.3050576 -0.69852419 -0.60887703 -329.90597 0 396100 -329.90597 -329.90597 0.044817529 0.12621742 -0.01086639 0.019101563 -329.90597 0 396200 -329.90597 -329.90597 -0.58693643 -0.3037851 -0.84666734 -0.61035686 -329.90597 0 396300 -329.90597 -329.90597 0.048076218 0.046601199 0.070872277 0.026755178 -329.90597 0 396400 -329.90597 -329.90597 1.8404386e-05 -0.0001143302 0.00045434064 -0.00028479728 -329.90597 0 396500 -329.90597 -329.90597 -9.6453766e-06 2.6898233e-06 -3.7011081e-06 -2.7924845e-05 -329.90597 0 396600 -329.90597 -329.90597 1.8062451e-07 1.5546951e-07 1.8293361e-07 2.034704e-07 -329.90597 0 396624 -329.90597 -329.90597 -2.8746036e-08 -2.2519075e-08 -3.3169253e-08 -3.0549779e-08 -329.90597 0 Loop time of 0.568653 on 1 procs for 804 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 = -329.905906576 -329.905972333 -329.905972333 Force two-norm initial, final = 0.103834 7.95028e-11 Force max component initial, final = 0.0967545 4.11602e-11 Final line search alpha, max atom move = 1 4.11602e-11 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49099 | 0.49099 | 0.49099 | 0.0 | 86.34 Neigh | 0.007226 | 0.007226 | 0.007226 | 0.0 | 1.27 Comm | 0.016495 | 0.016495 | 0.016495 | 0.0 | 2.90 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.03 Modify | 0.00066519 | 0.00066519 | 0.00066519 | 0.0 | 0.12 Other | | 0.05311 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 396624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396624 -329.92299 -329.92299 -88.196219 -1.7557316 -30.285536 -232.54739 -329.92299 0 396700 -329.92339 -329.92339 0.91526233 -4.711955 0.73803267 6.7197093 -329.92339 0 396800 -329.92339 -329.92339 -0.27595201 -0.35360596 0.13817852 -0.61242858 -329.92339 0 396900 -329.92339 -329.92339 -0.81313411 -0.81658725 -0.68808501 -0.93473008 -329.92339 0 397000 -329.92339 -329.92339 -0.021259482 -0.077979244 0.068518081 -0.054317284 -329.92339 0 397100 -329.92339 -329.92339 0.00031444981 0.0045856508 -0.0066561816 0.0030138802 -329.92339 0 397200 -329.92339 -329.92339 2.0713237e-06 1.1281139e-06 4.516153e-06 5.6970407e-07 -329.92339 0 397300 -329.92339 -329.92339 8.0021197e-08 6.9526555e-08 8.3753522e-08 8.6783515e-08 -329.92339 0 397314 -329.92339 -329.92339 -4.591861e-08 1.85963e-08 -5.5021289e-09 -1.5085e-07 -329.92339 0 Loop time of 0.506612 on 1 procs for 690 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.922988551 -329.923393262 -329.923393262 Force two-norm initial, final = 0.302874 1.95208e-10 Force max component initial, final = 0.288573 1.87195e-10 Final line search alpha, max atom move = 1 1.87195e-10 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42895 | 0.42895 | 0.42895 | 0.0 | 84.67 Neigh | 0.014531 | 0.014531 | 0.014531 | 0.0 | 2.87 Comm | 0.015572 | 0.015572 | 0.015572 | 0.0 | 3.07 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00062871 | 0.00062871 | 0.00062871 | 0.0 | 0.12 Other | | 0.04681 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 397314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397314 -329.9506 -329.9506 -137.34665 17.178595 -51.38294 -377.8356 -329.9506 0 397400 -329.95161 -329.95161 -0.75233523 0.87681094 -3.1147885 -0.019028124 -329.95161 0 397500 -329.95162 -329.95162 -0.49517286 -1.0436601 -0.44301132 0.0011528935 -329.95162 0 397600 -329.95162 -329.95162 -0.38509151 -0.026774891 -0.25587688 -0.87262275 -329.95162 0 397700 -329.95162 -329.95162 -0.29239992 -0.59127214 0.25228989 -0.53821752 -329.95162 0 397800 -329.95162 -329.95162 -0.099308492 -0.094499093 -0.081544563 -0.12188182 -329.95162 0 397853 -329.95162 -329.95162 -0.0043888264 0.00067312862 -0.01745043 0.0036108224 -329.95162 0 Loop time of 0.396288 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 = -329.950597857 -329.951618597 -329.951618597 Force two-norm initial, final = 0.491355 2.22043e-05 Force max component initial, final = 0.468827 2.16504e-05 Final line search alpha, max atom move = 1 2.16504e-05 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33482 | 0.33482 | 0.33482 | 0.0 | 84.49 Neigh | 0.012531 | 0.012531 | 0.012531 | 0.0 | 3.16 Comm | 0.011966 | 0.011966 | 0.011966 | 0.0 | 3.02 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00050139 | 0.00050139 | 0.00050139 | 0.0 | 0.13 Other | | 0.03639 | | | 9.18 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: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 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 : 397853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397853 -329.98809 -329.98809 -186.67226 30.271711 -72.524155 -517.76432 -329.98809 0 397900 -329.98992 -329.98992 -54.98979 -77.844568 -47.753363 -39.371439 -329.98992 0 398000 -329.98999 -329.98999 1.1026782 0.16325796 1.8013151 1.3434616 -329.98999 0 398100 -329.98999 -329.98999 -0.10048131 0.70900435 -0.38492005 -0.62552823 -329.98999 0 398200 -329.98999 -329.98999 0.35909398 0.092606586 0.54046564 0.44420971 -329.98999 0 398300 -329.98999 -329.98999 0.0010647058 0.00036806996 0.0050323339 -0.0022062865 -329.98999 0 398400 -329.98999 -329.98999 -6.2744846e-05 0.00030133866 0.0001097684 -0.0005993416 -329.98999 0 398500 -329.98999 -329.98999 -1.0782482e-06 -1.7795288e-06 -1.4575062e-06 2.2904915e-09 -329.98999 0 398600 -329.98999 -329.98999 1.1456228e-07 9.4933172e-08 1.9476009e-07 5.3993565e-08 -329.98999 0 398654 -329.98999 -329.98999 -6.3390403e-09 -8.557402e-09 -5.7706391e-09 -4.6890799e-09 -329.98999 0 Loop time of 0.59275 on 1 procs for 801 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.988089809 -329.989988274 -329.989988274 Force two-norm initial, final = 0.673019 1.62359e-11 Force max component initial, final = 0.642376 1.06144e-11 Final line search alpha, max atom move = 1 1.06144e-11 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49304 | 0.49304 | 0.49304 | 0.0 | 83.18 Neigh | 0.026426 | 0.026426 | 0.026426 | 0.0 | 4.46 Comm | 0.018064 | 0.018064 | 0.018064 | 0.0 | 3.05 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.03 Modify | 0.00070548 | 0.00070548 | 0.00070548 | 0.0 | 0.12 Other | | 0.05436 | | | 9.17 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: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 398654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398654 -330.03497 -330.03497 -233.04651 38.525028 -90.22448 -647.44008 -330.03497 0 398700 -330.03787 -330.03787 19.711216 24.331763 19.442963 15.358923 -330.03787 0 398800 -330.03794 -330.03794 5.2014985 9.430455 0.32515898 5.8488815 -330.03794 0 398900 -330.03795 -330.03795 0.72816886 0.8408316 0.57746598 0.76620902 -330.03795 0 399000 -330.03795 -330.03795 -0.0097467808 0.031985754 -0.00030615723 -0.060919939 -330.03795 0 399100 -330.03795 -330.03795 -0.0062507895 -0.0066750376 -0.0058272558 -0.0062500751 -330.03795 0 399123 -330.03795 -330.03795 -5.3506266e-06 7.3017951e-05 0.00064246991 -0.00073153975 -330.03795 0 Loop time of 0.357442 on 1 procs for 469 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.034968191 -330.037946352 -330.037946352 Force two-norm initial, final = 0.840648 1.23068e-06 Force max component initial, final = 0.803128 9.07536e-07 Final line search alpha, max atom move = 1 9.07536e-07 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28936 | 0.28936 | 0.28936 | 0.0 | 80.95 Neigh | 0.024704 | 0.024704 | 0.024704 | 0.0 | 6.91 Comm | 0.011313 | 0.011313 | 0.011313 | 0.0 | 3.16 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.02 Modify | 0.00041652 | 0.00041652 | 0.00041652 | 0.0 | 0.12 Other | | 0.03157 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 399123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399123 -330.09014 -330.09014 -265.9159 55.479705 -100.92371 -752.30369 -330.09014 0 399200 -330.09417 -330.09417 4.5704294 3.9333595 4.8694703 4.9084585 -330.09417 0 399300 -330.09422 -330.09422 0.11857838 -0.1713351 0.77494017 -0.24786993 -330.09422 0 399400 -330.09422 -330.09422 -1.0878112 -1.3221455 -0.9590539 -0.98223417 -330.09422 0 399500 -330.09422 -330.09422 -0.24860822 -0.38848578 -0.057515131 -0.29982375 -330.09422 0 399600 -330.09422 -330.09422 -0.0022711623 -0.0039209417 -0.0036775152 0.00078496997 -330.09422 0 399700 -330.09422 -330.09422 -0.0053482891 -0.023576052 0.017025852 -0.0094946673 -330.09422 0 399800 -330.09422 -330.09422 -0.0091375723 -0.0063131558 -0.0084635008 -0.01263606 -330.09422 0 399900 -330.09422 -330.09422 -2.9660553e-05 -2.2480958e-05 -3.6257061e-05 -3.0243639e-05 -330.09422 0 400000 -330.09422 -330.09422 -1.8404761e-08 -1.6751479e-07 -2.996505e-07 4.11951e-07 -330.09422 0 400028 -330.09422 -330.09422 -5.3041221e-08 -6.5047929e-08 -4.8198434e-08 -4.58773e-08 -330.09422 0 Loop time of 0.655608 on 1 procs for 905 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.090139559 -330.094220747 -330.094220747 Force two-norm initial, final = 0.976456 1.17682e-10 Force max component initial, final = 0.933016 8.06416e-11 Final line search alpha, max atom move = 1 8.06416e-11 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54969 | 0.54969 | 0.54969 | 0.0 | 83.84 Neigh | 0.024801 | 0.024801 | 0.024801 | 0.0 | 3.78 Comm | 0.020554 | 0.020554 | 0.020554 | 0.0 | 3.14 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00073838 | 0.00073838 | 0.00073838 | 0.0 | 0.11 Other | | 0.05967 | | | 9.10 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: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 68 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 400028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400028 -330.15114 -330.15114 -282.07506 76.032316 -105.14987 -817.10763 -330.15114 0 400100 -330.15602 -330.15602 -10.906702 -18.405648 3.2949864 -17.609445 -330.15602 0 400200 -330.1561 -330.1561 -0.89147942 -0.73788125 -2.5809635 0.64440648 -330.1561 0 400300 -330.1561 -330.1561 0.075156802 -1.0796639 0.48667177 0.81846251 -330.1561 0 400400 -330.15611 -330.15611 -0.10615842 -0.035462264 -0.014512421 -0.26850058 -330.15611 0 400500 -330.15611 -330.15611 -0.010139531 -0.022021261 -0.012804395 0.0044070626 -330.15611 0 400600 -330.15611 -330.15611 -0.00071567284 -0.00097472616 -0.00092746803 -0.00024482433 -330.15611 0 400700 -330.15611 -330.15611 -0.00011865363 -9.2281931e-05 -9.3510027e-05 -0.00017016893 -330.15611 0 400800 -330.15611 -330.15611 7.3252334e-08 7.4992322e-08 7.4700409e-08 7.0064271e-08 -330.15611 0 400840 -330.15611 -330.15611 1.9639279e-08 -8.5367701e-08 2.8495365e-07 -1.4066811e-07 -330.15611 0 Loop time of 0.613237 on 1 procs for 812 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 = -330.151138384 -330.156105278 -330.156105278 Force two-norm initial, final = 1.06159 4.10578e-10 Force max component initial, final = 1.01315 3.53248e-10 Final line search alpha, max atom move = 1 3.53248e-10 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51129 | 0.51129 | 0.51129 | 0.0 | 83.37 Neigh | 0.026313 | 0.026313 | 0.026313 | 0.0 | 4.29 Comm | 0.018643 | 0.018643 | 0.018643 | 0.0 | 3.04 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.03 Modify | 0.00073147 | 0.00073147 | 0.00073147 | 0.0 | 0.12 Other | | 0.05606 | | | 9.14 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: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 76 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 400840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400840 -330.2139 -330.2139 -282.30579 86.988507 -104.69054 -829.21533 -330.2139 0 400900 -330.21915 -330.21915 16.735429 19.317967 16.374676 14.513643 -330.21915 0 401000 -330.21928 -330.21928 -0.81955452 -0.70316764 -0.67612078 -1.0793751 -330.21928 0 401100 -330.21928 -330.21928 -0.31058297 -0.79016657 -0.035002359 -0.10657998 -330.21928 0 401200 -330.21928 -330.21928 -0.61772255 -1.3726246 -0.38591978 -0.094623292 -330.21928 0 401300 -330.21928 -330.21928 -0.12577847 -0.090935237 -0.35927362 0.072873457 -330.21928 0 401400 -330.21928 -330.21928 -0.079398585 -0.062536193 -0.086749597 -0.088909965 -330.21928 0 401500 -330.21928 -330.21928 -0.06429247 -0.06198071 0.038533693 -0.16943039 -330.21928 0 401600 -330.21928 -330.21928 0.089989944 0.12065506 -0.038705261 0.18802004 -330.21928 0 401602 -330.21928 -330.21928 0.0070373381 -0.010063238 0.010896668 0.020278585 -330.21928 0 Loop time of 0.597571 on 1 procs for 762 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.213896245 -330.219279471 -330.219279471 Force two-norm initial, final = 1.07918 4.29723e-05 Force max component initial, final = 1.02792 2.51432e-05 Final line search alpha, max atom move = 1 2.51432e-05 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49079 | 0.49079 | 0.49079 | 0.0 | 82.13 Neigh | 0.033116 | 0.033116 | 0.033116 | 0.0 | 5.54 Comm | 0.018592 | 0.018592 | 0.018592 | 0.0 | 3.11 Output | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.02 Modify | 0.00068736 | 0.00068736 | 0.00068736 | 0.0 | 0.12 Other | | 0.05425 | | | 9.08 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: 14737 ave 14737 max 14737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14737 Ave neighs/atom = 127.043 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 : 401602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 401602 -330.27273 -330.27273 -264.24194 84.354746 -98.727467 -778.3531 -330.27273 0 401700 -330.27776 -330.27776 -1.0027965 -1.2369605 1.9070831 -3.6785121 -330.27776 0 401800 -330.27782 -330.27782 0.70151191 -0.0068721525 0.86877383 1.242634 -330.27782 0 401900 -330.27782 -330.27782 0.85004047 0.48161936 0.62683027 1.4416718 -330.27782 0 402000 -330.27782 -330.27782 0.085491903 0.042596333 0.1432385 0.07064088 -330.27782 0 402100 -330.27782 -330.27782 0.16733662 0.21110824 0.034492736 0.2564089 -330.27782 0 402200 -330.27782 -330.27782 0.02175896 -0.016040868 0.068673738 0.01264401 -330.27782 0 402300 -330.27782 -330.27782 0.040143175 0.046148013 0.011706955 0.062574557 -330.27782 0 402400 -330.27782 -330.27782 0.00053935587 -0.0029346151 0.0022756348 0.0022770479 -330.27782 0 402500 -330.27782 -330.27782 1.2121267e-05 4.9303492e-05 2.8881625e-09 -1.2942578e-05 -330.27782 0 402600 -330.27782 -330.27782 4.026441e-05 6.1232715e-05 -0.00012992934 0.00018948985 -330.27782 0 402700 -330.27782 -330.27782 -7.2160151e-07 -7.0852735e-06 3.1463761e-06 1.7740929e-06 -330.27782 0 402772 -330.27782 -330.27782 2.1429947e-07 2.7345611e-07 8.3868738e-08 2.8557357e-07 -330.27782 0 Loop time of 0.879416 on 1 procs for 1170 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.272728435 -330.277822871 -330.277822871 Force two-norm initial, final = 1.01487 5.01622e-10 Force max component initial, final = 0.964639 3.54e-10 Final line search alpha, max atom move = 1 3.54e-10 Iterations, force evaluations = 1170 2340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74384 | 0.74384 | 0.74384 | 0.0 | 84.58 Neigh | 0.027204 | 0.027204 | 0.027204 | 0.0 | 3.09 Comm | 0.026296 | 0.026296 | 0.026296 | 0.0 | 2.99 Output | 0.00021863 | 0.00021863 | 0.00021863 | 0.0 | 0.02 Modify | 0.0010676 | 0.0010676 | 0.0010676 | 0.0 | 0.12 Other | | 0.08079 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 402772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402772 -330.32052 -330.32052 -221.56344 71.056882 -84.685448 -651.06177 -330.32052 0 402800 -330.32421 -330.32421 -18.443779 -11.195929 -30.648453 -13.486956 -330.32421 0 402900 -330.32444 -330.32444 0.49466551 3.4342226 -3.3213069 1.3710809 -330.32444 0 403000 -330.32445 -330.32445 0.068365108 0.86248925 -1.839152 1.1817581 -330.32445 0 403100 -330.32445 -330.32445 -0.52660362 -0.60534882 -0.5958184 -0.37864364 -330.32445 0 403200 -330.32445 -330.32445 -0.0075403473 -0.0047912446 -0.0050956147 -0.012734183 -330.32445 0 403295 -330.32445 -330.32445 -0.0008925176 -0.00016497829 -0.00075616504 -0.0017564095 -330.32445 0 Loop time of 0.405294 on 1 procs for 523 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.320521206 -330.32444679 -330.32444679 Force two-norm initial, final = 0.850677 2.99104e-06 Force max component initial, final = 0.806705 2.17675e-06 Final line search alpha, max atom move = 1 2.17675e-06 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32201 | 0.32201 | 0.32201 | 0.0 | 79.45 Neigh | 0.035167 | 0.035167 | 0.035167 | 0.0 | 8.68 Comm | 0.012983 | 0.012983 | 0.012983 | 0.0 | 3.20 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.02 Modify | 0.00045562 | 0.00045562 | 0.00045562 | 0.0 | 0.11 Other | | 0.03459 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 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 : 403295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403295 -330.34956 -330.34956 -141.66908 54.959109 -60.154792 -419.81155 -330.34956 0 403300 -330.35076 -330.35076 -130.31855 -479.56611 164.37132 -75.760856 -330.35076 0 403400 -330.35145 -330.35145 19.2117 22.556153 26.942303 8.1366438 -330.35145 0 403500 -330.35148 -330.35148 -4.1575662 -5.8427224 -7.1186179 0.48864159 -330.35148 0 403600 -330.35149 -330.35149 -0.87044956 -0.22951594 -0.92655377 -1.455279 -330.35149 0 403700 -330.35149 -330.35149 0.013119973 -0.09697489 0.21781584 -0.081481031 -330.35149 0 403797 -330.35149 -330.35149 -7.932536e-07 9.3497084e-06 -4.2341803e-05 3.0612334e-05 -330.35149 0 Loop time of 0.392299 on 1 procs for 502 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.349564833 -330.35148607 -330.35148607 Force two-norm initial, final = 0.552321 5.20719e-07 Force max component initial, final = 0.520073 1.35577e-07 Final line search alpha, max atom move = 1 1.35577e-07 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29693 | 0.29693 | 0.29693 | 0.0 | 75.69 Neigh | 0.049781 | 0.049781 | 0.049781 | 0.0 | 12.69 Comm | 0.013278 | 0.013278 | 0.013278 | 0.0 | 3.38 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.02 Modify | 0.00041485 | 0.00041485 | 0.00041485 | 0.0 | 0.11 Other | | 0.03182 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14745 ave 14745 max 14745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14745 Ave neighs/atom = 127.112 Neighbor list builds = 142 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 : 403797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403797 -330.35354 -330.35354 -1.4382304 56.549727 -23.103236 -37.761182 -330.35354 0 403800 -330.35359 -330.35359 14.717325 -26.90285 175.18996 -104.13514 -330.35359 0 403900 -330.35377 -330.35377 1.636742 1.5865425 1.3021047 2.0215789 -330.35377 0 404000 -330.35378 -330.35378 0.74675304 0.90780849 1.0037249 0.3287257 -330.35378 0 404100 -330.35378 -330.35378 0.34587513 0.35286312 0.53344303 0.15131925 -330.35378 0 404200 -330.35378 -330.35378 0.26746583 -0.0039220144 0.48565378 0.32066571 -330.35378 0 404300 -330.35378 -330.35378 0.25493542 -0.24526994 0.76862773 0.24144847 -330.35378 0 404400 -330.35378 -330.35378 0.21027051 0.48317218 0.0048962593 0.14274309 -330.35378 0 404500 -330.35378 -330.35378 0.023157212 0.29746783 -0.30278601 0.07478982 -330.35378 0 404600 -330.35378 -330.35378 0.084267649 -0.057858578 0.24676235 0.063899172 -330.35378 0 404700 -330.35378 -330.35378 0.010758731 0.045865944 -0.0099981756 -0.0035915745 -330.35378 0 404782 -330.35378 -330.35378 0.0015877006 0.00064481995 0.0028633885 0.0012548935 -330.35378 0 Loop time of 0.73984 on 1 procs for 985 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.353540774 -330.353780151 -330.353780151 Force two-norm initial, final = 0.104064 1.654e-05 Force max component initial, final = 0.0700458 3.5469e-06 Final line search alpha, max atom move = 1 3.5469e-06 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62696 | 0.62696 | 0.62696 | 0.0 | 84.74 Neigh | 0.02072 | 0.02072 | 0.02072 | 0.0 | 2.80 Comm | 0.022067 | 0.022067 | 0.022067 | 0.0 | 2.98 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.00088477 | 0.00088477 | 0.00088477 | 0.0 | 0.12 Other | | 0.06905 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 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 : 404782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404782 -330.32854 -330.32854 206.0439 85.263571 22.049821 510.81831 -330.32854 0 404800 -330.33052 -330.33052 -7.1977884 -7.3687413 -9.3340383 -4.8905856 -330.33052 0 404900 -330.33067 -330.33067 2.4011852 1.3701491 2.3288614 3.5045451 -330.33067 0 405000 -330.33067 -330.33067 2.3202972 1.3636305 0.19447844 5.4027828 -330.33067 0 405100 -330.33068 -330.33068 0.83589488 2.47055 0.14632797 -0.10919328 -330.33068 0 405200 -330.33068 -330.33068 0.91650669 2.2791237 0.48295081 -0.012554399 -330.33068 0 405300 -330.33068 -330.33068 0.21968298 -0.23302315 0.30108174 0.59099034 -330.33068 0 405400 -330.33068 -330.33068 0.042803146 0.063066943 -0.018807766 0.08415026 -330.33068 0 405500 -330.33068 -330.33068 -0.0030370448 0.094759969 0.034172152 -0.13804325 -330.33068 0 405600 -330.33068 -330.33068 0.0055946922 0.0073708035 0.0040504675 0.0053628057 -330.33068 0 405700 -330.33068 -330.33068 1.0652129e-06 9.0706927e-07 9.9020157e-07 1.298368e-06 -330.33068 0 405776 -330.33068 -330.33068 3.8434233e-08 2.7177538e-08 4.9224582e-08 3.8900581e-08 -330.33068 0 Loop time of 0.728933 on 1 procs for 994 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.328535477 -330.33067708 -330.33067708 Force two-norm initial, final = 0.668187 2.50822e-10 Force max component initial, final = 0.632726 6.0984e-11 Final line search alpha, max atom move = 1 6.0984e-11 Iterations, force evaluations = 994 1988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61164 | 0.61164 | 0.61164 | 0.0 | 83.91 Neigh | 0.028443 | 0.028443 | 0.028443 | 0.0 | 3.90 Comm | 0.021869 | 0.021869 | 0.021869 | 0.0 | 3.00 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.02 Modify | 0.0009079 | 0.0009079 | 0.0009079 | 0.0 | 0.12 Other | | 0.0659 | | | 9.04 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: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 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 : 405776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405776 -330.28029 -330.28029 310.76008 46.170038 46.488479 839.62171 -330.28029 0 405800 -330.28513 -330.28513 21.350793 -43.075815 25.104108 82.024085 -330.28513 0 405900 -330.28541 -330.28541 6.1265891 2.1346757 14.364827 1.8802647 -330.28541 0 406000 -330.28541 -330.28541 -0.47112339 -1.5190481 0.48056398 -0.37488607 -330.28541 0 406100 -330.28541 -330.28541 -0.1822019 -0.28916446 -0.18723644 -0.070204815 -330.28541 0 406200 -330.28541 -330.28541 -0.0020324291 0.0015867277 0.016158181 -0.023842196 -330.28541 0 406229 -330.28541 -330.28541 -0.038757631 0.013947923 -0.059263682 -0.070957133 -330.28541 0 Loop time of 0.374953 on 1 procs for 453 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.280292317 -330.285412972 -330.285412972 Force two-norm initial, final = 1.08518 0.000116908 Force max component initial, final = 1.04017 8.78884e-05 Final line search alpha, max atom move = 1 8.78884e-05 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30091 | 0.30091 | 0.30091 | 0.0 | 80.25 Neigh | 0.027327 | 0.027327 | 0.027327 | 0.0 | 7.29 Comm | 0.012046 | 0.012046 | 0.012046 | 0.0 | 3.21 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.03 Modify | 0.00045633 | 0.00045633 | 0.00045633 | 0.0 | 0.12 Other | | 0.0341 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 Neighbor list builds = 67 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 406229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406229 -330.2178 -330.2178 346.72761 -14.183963 58.477764 995.88902 -330.2178 0 406300 -330.22456 -330.22456 -4.035533 -5.6487326 7.4166796 -13.874546 -330.22456 0 406400 -330.22465 -330.22465 -0.53429632 -0.7192806 0.018399433 -0.90200778 -330.22465 0 406500 -330.22465 -330.22465 -0.45531162 0.20199162 -1.4972936 -0.07063286 -330.22465 0 406600 -330.22465 -330.22465 0.11920135 0.79850243 -0.6699838 0.22908543 -330.22465 0 406700 -330.22465 -330.22465 0.19300649 0.195959 0.54162903 -0.15856857 -330.22465 0 406800 -330.22465 -330.22465 0.015592618 0.062033517 0.0099876856 -0.025243349 -330.22465 0 406900 -330.22465 -330.22465 0.059190413 0.0066137986 0.10476828 0.066189154 -330.22465 0 407000 -330.22465 -330.22465 -0.01332225 -0.016475897 -0.018858457 -0.0046323965 -330.22465 0 407100 -330.22465 -330.22465 -2.6836671e-05 -0.00031105702 -0.00019937629 0.00042992329 -330.22465 0 407180 -330.22465 -330.22465 -5.9793232e-08 -1.5717182e-06 -3.3088112e-06 4.7011498e-06 -330.22465 0 Loop time of 0.773414 on 1 procs for 951 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.217795834 -330.224654477 -330.224654477 Force two-norm initial, final = 1.28571 7.95938e-09 Force max component initial, final = 1.23403 5.82398e-09 Final line search alpha, max atom move = 1 5.82398e-09 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6414 | 0.6414 | 0.6414 | 0.0 | 82.93 Neigh | 0.034331 | 0.034331 | 0.034331 | 0.0 | 4.44 Comm | 0.023869 | 0.023869 | 0.023869 | 0.0 | 3.09 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.00087667 | 0.00087667 | 0.00087667 | 0.0 | 0.11 Other | | 0.07278 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 Neighbor list builds = 92 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 407180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407180 -330.14812 -330.14812 353.23023 -60.571379 65.946718 1054.3153 -330.14812 0 407200 -330.15496 -330.15496 -30.700875 22.100276 -78.117241 -36.08566 -330.15496 0 407300 -330.15552 -330.15552 -38.895063 -14.000319 -75.715213 -26.969655 -330.15552 0 407400 -330.15553 -330.15553 0.29374784 0.28050895 0.23330566 0.3674289 -330.15553 0 407500 -330.15553 -330.15553 0.65667369 1.1626392 0.36505744 0.44232442 -330.15553 0 407600 -330.15553 -330.15553 -0.033919969 0.0047980404 -0.071535598 -0.035022351 -330.15553 0 407700 -330.15553 -330.15553 -0.069394625 -0.071293302 -0.048099093 -0.088791479 -330.15553 0 407800 -330.15553 -330.15553 -0.0097687585 -0.015045914 -0.0040864507 -0.010173911 -330.15553 0 407900 -330.15553 -330.15553 0.0033003638 0.0040012976 0.0037211213 0.0021786724 -330.15553 0 408000 -330.15553 -330.15553 2.4195678e-06 -2.4600164e-06 1.1131553e-05 -1.4128331e-06 -330.15553 0 408011 -330.15553 -330.15553 -2.1101253e-07 -4.3133696e-06 9.2326502e-06 -5.5523181e-06 -330.15553 0 Loop time of 0.662011 on 1 procs for 831 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.148122141 -330.15553303 -330.15553303 Force two-norm initial, final = 1.36289 1.45558e-08 Force max component initial, final = 1.30674 1.14456e-08 Final line search alpha, max atom move = 1 1.14456e-08 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54443 | 0.54443 | 0.54443 | 0.0 | 82.24 Neigh | 0.034913 | 0.034913 | 0.034913 | 0.0 | 5.27 Comm | 0.020583 | 0.020583 | 0.020583 | 0.0 | 3.11 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.00077033 | 0.00077033 | 0.00077033 | 0.0 | 0.12 Other | | 0.06115 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 Neighbor list builds = 88 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 408011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408011 -330.07718 -330.07718 346.5163 -81.7063 71.944521 1049.3107 -330.07718 0 408100 -330.08426 -330.08426 -1.0826543 -0.28173381 -3.4666774 0.50044833 -330.08426 0 408200 -330.08428 -330.08428 -3.3351337 -1.9783439 -5.0255323 -3.0015247 -330.08428 0 408300 -330.08428 -330.08428 -0.077177237 0.097929769 -0.093650935 -0.23581054 -330.08428 0 408400 -330.08428 -330.08428 0.012655506 0.014531123 -0.0004069145 0.023842308 -330.08428 0 408500 -330.08428 -330.08428 0.0061574916 0.004302107 0.0098244059 0.0043459618 -330.08428 0 408600 -330.08428 -330.08428 0.0010235443 6.5967646e-05 0.0011228378 0.0018818274 -330.08428 0 408615 -330.08428 -330.08428 1.2683989e-05 1.6540824e-05 9.683544e-05 -7.5324297e-05 -330.08428 0 Loop time of 0.458246 on 1 procs for 604 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.077178331 -330.084283381 -330.084283381 Force two-norm initial, final = 1.35767 1.92546e-07 Force max component initial, final = 1.30086 1.20076e-07 Final line search alpha, max atom move = 1 1.20076e-07 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37434 | 0.37434 | 0.37434 | 0.0 | 81.69 Neigh | 0.028402 | 0.028402 | 0.028402 | 0.0 | 6.20 Comm | 0.014276 | 0.014276 | 0.014276 | 0.0 | 3.12 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00054717 | 0.00054717 | 0.00054717 | 0.0 | 0.12 Other | | 0.04059 | | | 8.86 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: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 83 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 408615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408615 -330.00969 -330.00969 332.28616 -78.081435 76.979995 997.95992 -330.00969 0 408700 -330.01587 -330.01587 8.7180083 17.190375 -1.9873641 10.951014 -330.01587 0 408800 -330.01593 -330.01593 -2.5991763 0.19810062 3.6088275 -11.604457 -330.01593 0 408900 -330.01593 -330.01593 -0.21310977 -0.16493832 -0.10333544 -0.37105555 -330.01593 0 409000 -330.01593 -330.01593 -0.023340625 -0.04165575 -0.0079670805 -0.020399045 -330.01593 0 409100 -330.01593 -330.01593 -2.2749628e-06 4.6444053e-05 -2.3360673e-05 -2.9908268e-05 -330.01593 0 409200 -330.01593 -330.01593 -4.1518202e-07 -9.4335975e-07 2.5155406e-07 -5.5374037e-07 -330.01593 0 409300 -330.01593 -330.01593 -4.9614323e-09 -5.5982291e-09 -3.4463336e-09 -5.8397342e-09 -330.01593 0 409330 -330.01593 -330.01593 5.7184726e-10 4.7726477e-10 -2.8717675e-10 1.5254537e-09 -330.01593 0 Loop time of 0.576409 on 1 procs for 715 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.009687079 -330.015932651 -330.015932651 Force two-norm initial, final = 1.29088 4.48937e-12 Force max component initial, final = 1.23751 1.8913e-12 Final line search alpha, max atom move = 1 1.8913e-12 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45911 | 0.45911 | 0.45911 | 0.0 | 79.65 Neigh | 0.047029 | 0.047029 | 0.047029 | 0.0 | 8.16 Comm | 0.018637 | 0.018637 | 0.018637 | 0.0 | 3.23 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00068617 | 0.00068617 | 0.00068617 | 0.0 | 0.12 Other | | 0.05083 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 122 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 409330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409330 -329.94915 -329.94915 308.51899 -61.719293 78.773557 908.50271 -329.94915 0 409400 -329.95415 -329.95415 -20.529626 -45.030737 -14.087961 -2.4701781 -329.95415 0 409500 -329.9542 -329.9542 0.22399892 0.058391508 0.080381492 0.53322376 -329.9542 0 409600 -329.9542 -329.9542 0.30389855 0.51038607 0.51896624 -0.11765666 -329.9542 0 409700 -329.9542 -329.9542 0.010123485 0.13237541 0.54103116 -0.64303612 -329.9542 0 409800 -329.9542 -329.9542 0.0014685525 -0.000628246 0.0020196811 0.0030142224 -329.9542 0 409900 -329.9542 -329.9542 -1.2705586e-05 0.00089096991 -5.4705889e-06 -0.00092361608 -329.9542 0 410000 -329.9542 -329.9542 -0.00027176569 -0.0005648357 5.3809048e-05 -0.00030427042 -329.9542 0 410100 -329.9542 -329.9542 3.1339565e-09 7.0341433e-08 1.9620507e-07 -2.5714463e-07 -329.9542 0 410105 -329.9542 -329.9542 9.4700978e-07 1.0745415e-06 1.9645644e-06 -1.9807655e-07 -329.9542 0 Loop time of 0.580759 on 1 procs for 775 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.9491464 -329.954203797 -329.954203797 Force two-norm initial, final = 1.17419 2.79447e-09 Force max component initial, final = 1.12687 2.4373e-09 Final line search alpha, max atom move = 1 2.4373e-09 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48236 | 0.48236 | 0.48236 | 0.0 | 83.06 Neigh | 0.026758 | 0.026758 | 0.026758 | 0.0 | 4.61 Comm | 0.017733 | 0.017733 | 0.017733 | 0.0 | 3.05 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.0006814 | 0.0006814 | 0.0006814 | 0.0 | 0.12 Other | | 0.05308 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 74 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 410105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410105 -329.8976 -329.8976 269.37552 -51.315493 73.239899 786.20216 -329.8976 0 410200 -329.9013 -329.9013 2.8095863 -0.0075193763 2.2375118 6.1987664 -329.9013 0 410300 -329.90132 -329.90132 -0.1384923 0.25886062 0.47843403 -1.1527716 -329.90132 0 410400 -329.90132 -329.90132 0.11302723 0.12728154 -0.031451314 0.24325147 -329.90132 0 410500 -329.90132 -329.90132 0.0027433624 0.0024124146 0.0023380243 0.0034796484 -329.90132 0 410600 -329.90132 -329.90132 0.00010252502 0.00015519897 0.00010945769 4.2918395e-05 -329.90132 0 410662 -329.90132 -329.90132 9.2282744e-08 1.6527111e-07 4.6504346e-07 -3.5346633e-07 -329.90132 0 Loop time of 0.446416 on 1 procs for 557 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.897596893 -329.901317201 -329.901317201 Force two-norm initial, final = 1.01567 1.06756e-09 Force max component initial, final = 0.97541 5.77077e-10 Final line search alpha, max atom move = 1 5.77077e-10 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36032 | 0.36032 | 0.36032 | 0.0 | 80.71 Neigh | 0.031052 | 0.031052 | 0.031052 | 0.0 | 6.96 Comm | 0.014244 | 0.014244 | 0.014244 | 0.0 | 3.19 Output | 8.2493e-05 | 8.2493e-05 | 8.2493e-05 | 0.0 | 0.02 Modify | 0.00057435 | 0.00057435 | 0.00057435 | 0.0 | 0.13 Other | | 0.04015 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 Neighbor list builds = 78 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 410662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410662 -329.85571 -329.85571 218.30837 -46.86413 60.747111 641.04212 -329.85571 0 410700 -329.85805 -329.85805 27.943822 12.617 43.251191 27.963275 -329.85805 0 410800 -329.85815 -329.85815 -0.59375277 -1.3626264 -1.5399088 1.1212768 -329.85815 0 410900 -329.85815 -329.85815 -0.31615567 -0.094703 -0.44250417 -0.41125983 -329.85815 0 411000 -329.85815 -329.85815 -0.0061389112 -0.011973128 -0.0018042615 -0.0046393444 -329.85815 0 411100 -329.85815 -329.85815 1.0632467e-06 1.2028102e-05 -8.2943171e-06 -5.4404507e-07 -329.85815 0 411102 -329.85815 -329.85815 4.670975e-06 -1.5699559e-05 -2.3632094e-05 5.3344578e-05 -329.85815 0 Loop time of 0.380228 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 = -329.855707651 -329.858149847 -329.858149847 Force two-norm initial, final = 0.828058 7.6221e-08 Force max component initial, final = 0.795492 6.61919e-08 Final line search alpha, max atom move = 1 6.61919e-08 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.306 | 0.306 | 0.306 | 0.0 | 80.48 Neigh | 0.025388 | 0.025388 | 0.025388 | 0.0 | 6.68 Comm | 0.012235 | 0.012235 | 0.012235 | 0.0 | 3.22 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.03 Modify | 0.00045967 | 0.00045967 | 0.00045967 | 0.0 | 0.12 Other | | 0.03605 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 65 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 411102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 411102 -329.82367 -329.82367 167.0443 -30.666191 45.573736 486.22535 -329.82367 0 411200 -329.82506 -329.82506 -5.9765384 -4.9771701 -9.9546144 -2.9978306 -329.82506 0 411300 -329.82507 -329.82507 -0.057380234 0.18281309 -0.3883842 0.033430402 -329.82507 0 411400 -329.82507 -329.82507 -0.22473415 -0.40296496 -0.14150409 -0.12973341 -329.82507 0 411500 -329.82507 -329.82507 -0.00070845111 0.0054760148 -0.0077113764 0.0001100082 -329.82507 0 411600 -329.82507 -329.82507 -1.5874723e-05 -0.00029190994 -0.00025993275 0.00050421853 -329.82507 0 411700 -329.82507 -329.82507 -8.2309675e-07 -8.0398909e-07 -8.5660319e-07 -8.0869797e-07 -329.82507 0 411735 -329.82507 -329.82507 1.6553545e-08 2.1254946e-07 -1.4932452e-07 -1.3564313e-08 -329.82507 0 Loop time of 0.451923 on 1 procs for 633 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.823670565 -329.825065758 -329.825065758 Force two-norm initial, final = 0.627223 3.2647e-10 Force max component initial, final = 0.603485 2.63863e-10 Final line search alpha, max atom move = 1 2.63863e-10 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37473 | 0.37473 | 0.37473 | 0.0 | 82.92 Neigh | 0.022058 | 0.022058 | 0.022058 | 0.0 | 4.88 Comm | 0.014059 | 0.014059 | 0.014059 | 0.0 | 3.11 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.02 Modify | 0.00052285 | 0.00052285 | 0.00052285 | 0.0 | 0.12 Other | | 0.04045 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 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 : 411735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 411735 -329.80202 -329.80202 118.38208 -2.628894 30.400731 327.3744 -329.80202 0 411800 -329.80264 -329.80264 1.4732148 4.4972593 -2.4750803 2.3974653 -329.80264 0 411900 -329.80265 -329.80265 0.20702343 -0.33758299 0.22641379 0.73223949 -329.80265 0 412000 -329.80265 -329.80265 0.20527897 0.11083119 0.51897904 -0.01397332 -329.80265 0 412100 -329.80265 -329.80265 -0.40033752 -0.44111043 -0.3443698 -0.41553233 -329.80265 0 412200 -329.80265 -329.80265 -0.019602133 -0.10807197 0.12624901 -0.076983444 -329.80265 0 412251 -329.80265 -329.80265 0.031175709 0.065254403 -0.037899813 0.066172537 -329.80265 0 Loop time of 0.378185 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 = -329.802018411 -329.802651765 -329.802651765 Force two-norm initial, final = 0.421306 0.000126443 Force max component initial, final = 0.406384 8.21407e-05 Final line search alpha, max atom move = 1 8.21407e-05 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32081 | 0.32081 | 0.32081 | 0.0 | 84.83 Neigh | 0.010154 | 0.010154 | 0.010154 | 0.0 | 2.68 Comm | 0.011345 | 0.011345 | 0.011345 | 0.0 | 3.00 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.03 Modify | 0.00049353 | 0.00049353 | 0.00049353 | 0.0 | 0.13 Other | | 0.03528 | | | 9.33 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: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 412251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412251 -329.79151 -329.79151 62.882445 11.687778 15.344197 161.61536 -329.79151 0 412300 -329.79167 -329.79167 -2.0222213 -7.3997027 -0.33936425 1.6724031 -329.79167 0 412400 -329.79167 -329.79167 0.090653083 1.9255683 -0.59805927 -1.0555498 -329.79167 0 412500 -329.79167 -329.79167 -0.10208538 0.0030201046 -0.33040887 0.021132624 -329.79167 0 412600 -329.79167 -329.79167 1.6509344e-05 -0.0015372931 0.0012451861 0.00034163502 -329.79167 0 412700 -329.79167 -329.79167 -5.4221824e-07 -7.6853674e-08 -1.497938e-06 -5.1863078e-08 -329.79167 0 412800 -329.79167 -329.79167 7.3337161e-08 6.3525289e-08 9.862965e-08 5.7856546e-08 -329.79167 0 412887 -329.79167 -329.79167 1.6594446e-09 4.0898338e-09 1.8806415e-09 -9.9214129e-10 -329.79167 0 Loop time of 0.461999 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 = -329.791509317 -329.791670167 -329.791670167 Force two-norm initial, final = 0.208591 9.90372e-12 Force max component initial, final = 0.200641 5.07769e-12 Final line search alpha, max atom move = 1 5.07769e-12 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39203 | 0.39203 | 0.39203 | 0.0 | 84.85 Neigh | 0.011463 | 0.011463 | 0.011463 | 0.0 | 2.48 Comm | 0.013906 | 0.013906 | 0.013906 | 0.0 | 3.01 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00053668 | 0.00053668 | 0.00053668 | 0.0 | 0.12 Other | | 0.04396 | | | 9.52 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: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 412887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412887 -329.79253 -329.79253 -3.6400288 -0.6174794 0.069058955 -10.371666 -329.79253 0 412900 -329.79254 -329.79254 0.84335625 0.67235785 0.58022049 1.2774904 -329.79254 0 413000 -329.79255 -329.79255 -0.65496813 -0.269768 -0.39821829 -1.2969181 -329.79255 0 413100 -329.79255 -329.79255 -0.12675259 -0.73279336 -0.27407647 0.62661206 -329.79255 0 413200 -329.79255 -329.79255 0.42084105 0.64100166 0.26570544 0.35581606 -329.79255 0 413300 -329.79255 -329.79255 -0.0035338273 -0.025158383 -0.083112677 0.097669578 -329.79255 0 413400 -329.79255 -329.79255 0.0039743529 0.0021381135 -0.0015966083 0.011381553 -329.79255 0 413500 -329.79255 -329.79255 7.777312e-06 -4.2857025e-05 1.765209e-08 6.6171308e-05 -329.79255 0 413600 -329.79255 -329.79255 2.3032157e-05 6.7541847e-06 4.2346674e-05 1.9995612e-05 -329.79255 0 413700 -329.79255 -329.79255 4.4176716e-09 1.0546972e-08 -9.1938201e-10 3.6254251e-09 -329.79255 0 413705 -329.79255 -329.79255 1.5205926e-08 1.4797099e-08 1.389891e-08 1.6921768e-08 -329.79255 0 Loop time of 0.546843 on 1 procs for 818 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.792530067 -329.792546265 -329.792546265 Force two-norm initial, final = 0.0212534 3.28936e-11 Force max component initial, final = 0.0128769 2.10091e-11 Final line search alpha, max atom move = 1 2.10091e-11 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47722 | 0.47722 | 0.47722 | 0.0 | 87.27 Neigh | 0.0019658 | 0.0019658 | 0.0019658 | 0.0 | 0.36 Comm | 0.015761 | 0.015761 | 0.015761 | 0.0 | 2.88 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.0006516 | 0.0006516 | 0.0006516 | 0.0 | 0.12 Other | | 0.05112 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 413705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413705 -329.80491 -329.80491 -66.684788 -9.0301213 -14.879453 -176.14479 -329.80491 0 413800 -329.80513 -329.80513 0.77130533 0.80022797 0.80637944 0.70730857 -329.80513 0 413900 -329.80513 -329.80513 -0.1000729 -0.10744144 -0.39597489 0.20319762 -329.80513 0 414000 -329.80513 -329.80513 -0.087587805 -0.10604347 0.16457133 -0.32129127 -329.80513 0 414100 -329.80513 -329.80513 0.080806275 0.028071015 0.051898112 0.1624497 -329.80513 0 414200 -329.80513 -329.80513 0.000171173 0.00017649009 0.00019923195 0.00013779695 -329.80513 0 414300 -329.80513 -329.80513 1.3513622e-07 -1.4125952e-06 1.1302646e-06 6.8773931e-07 -329.80513 0 414400 -329.80513 -329.80513 1.9566159e-09 2.7872486e-07 -2.3338794e-07 -3.9467074e-08 -329.80513 0 414490 -329.80513 -329.80513 3.3896034e-10 -1.0567047e-09 -4.723259e-09 6.7968446e-09 -329.80513 0 Loop time of 0.530608 on 1 procs for 785 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.804911909 -329.805131983 -329.805131983 Force two-norm initial, final = 0.228269 1.56771e-11 Force max component initial, final = 0.218691 8.43858e-12 Final line search alpha, max atom move = 1 8.43858e-12 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45187 | 0.45187 | 0.45187 | 0.0 | 85.16 Neigh | 0.013634 | 0.013634 | 0.013634 | 0.0 | 2.57 Comm | 0.015944 | 0.015944 | 0.015944 | 0.0 | 3.00 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.02 Modify | 0.00065327 | 0.00065327 | 0.00065327 | 0.0 | 0.12 Other | | 0.04838 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 414490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414490 -329.82804 -329.82804 -116.41954 8.0164612 -29.143351 -328.13173 -329.82804 0 414500 -329.82864 -329.82864 -58.306614 -129.79666 10.932487 -56.05567 -329.82864 0 414600 -329.82876 -329.82876 2.2910872 -0.77036952 4.0958045 3.5478266 -329.82876 0 414700 -329.82876 -329.82876 1.3844382 2.2734164 1.7105826 0.16931547 -329.82876 0 414800 -329.82876 -329.82876 0.68884369 1.8296976 -0.10448429 0.34131773 -329.82876 0 414900 -329.82876 -329.82876 0.35834861 0.4418477 0.2923222 0.34087594 -329.82876 0 415000 -329.82876 -329.82876 -2.3114174e-05 -6.0314331e-05 0.00059636637 -0.00060539456 -329.82876 0 415014 -329.82876 -329.82876 0.0030880832 0.0022754357 0.0042700575 0.0027187565 -329.82876 0 Loop time of 0.352962 on 1 procs for 524 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.828041561 -329.82876083 -329.82876083 Force two-norm initial, final = 0.423625 6.90357e-06 Force max component initial, final = 0.407364 5.30056e-06 Final line search alpha, max atom move = 1 5.30056e-06 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29693 | 0.29693 | 0.29693 | 0.0 | 84.13 Neigh | 0.013096 | 0.013096 | 0.013096 | 0.0 | 3.71 Comm | 0.010736 | 0.010736 | 0.010736 | 0.0 | 3.04 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.03 Modify | 0.00044274 | 0.00044274 | 0.00044274 | 0.0 | 0.13 Other | | 0.03166 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 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 : 415014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415014 -329.86117 -329.86117 -161.67871 30.214306 -43.331737 -471.91869 -329.86117 0 415100 -329.86265 -329.86265 -1.6389103 -3.3450583 -0.32965359 -1.2420189 -329.86265 0 415200 -329.86265 -329.86265 0.89525632 0.18881251 -0.37324819 2.8702046 -329.86265 0 415300 -329.86265 -329.86265 0.0016890864 0.024515709 0.0083647919 -0.027813241 -329.86265 0 415385 -329.86265 -329.86265 0.00048499353 -0.0088864989 0.0036692724 0.0066722071 -329.86265 0 Loop time of 0.273265 on 1 procs for 371 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 = -329.861169923 -329.862654934 -329.862654934 Force two-norm initial, final = 0.609749 1.59113e-05 Force max component initial, final = 0.585809 1.10288e-05 Final line search alpha, max atom move = 1 1.10288e-05 Iterations, force evaluations = 371 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22461 | 0.22461 | 0.22461 | 0.0 | 82.19 Neigh | 0.015276 | 0.015276 | 0.015276 | 0.0 | 5.59 Comm | 0.0085068 | 0.0085068 | 0.0085068 | 0.0 | 3.11 Output | 4.6253e-05 | 4.6253e-05 | 4.6253e-05 | 0.0 | 0.02 Modify | 0.00032163 | 0.00032163 | 0.00032163 | 0.0 | 0.12 Other | | 0.02451 | | | 8.97 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: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 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 : 415385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415385 -329.90395 -329.90395 -211.21416 36.217534 -56.992442 -612.86756 -329.90395 0 415400 -329.90622 -329.90622 10.041194 -31.499024 27.019459 34.603146 -329.90622 0 415500 -329.90648 -329.90648 4.0379114 3.3426477 3.1466011 5.6244854 -329.90648 0 415600 -329.90648 -329.90648 0.41404547 1.7438368 -0.38036444 -0.12133601 -329.90648 0 415700 -329.90648 -329.90648 0.12852626 0.19083306 0.11179026 0.082955461 -329.90648 0 415800 -329.90648 -329.90648 0.093801483 0.00032280076 0.31303241 -0.031950756 -329.90648 0 415900 -329.90648 -329.90648 0.12571831 0.091703275 0.28921322 -0.0037615752 -329.90648 0 416000 -329.90648 -329.90648 0.061133638 0.03822118 0.045298648 0.099881087 -329.90648 0 416100 -329.90648 -329.90648 0.00052349958 -0.00096050397 0.0016471742 0.00088382846 -329.90648 0 416172 -329.90648 -329.90648 -2.8891913e-05 0.00021130294 2.6611682e-05 -0.00032459036 -329.90648 0 Loop time of 0.578724 on 1 procs for 787 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.903950468 -329.906481892 -329.906481892 Force two-norm initial, final = 0.79115 1.04334e-06 Force max component initial, final = 0.760663 4.02899e-07 Final line search alpha, max atom move = 1 4.02899e-07 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47571 | 0.47571 | 0.47571 | 0.0 | 82.20 Neigh | 0.030414 | 0.030414 | 0.030414 | 0.0 | 5.26 Comm | 0.018129 | 0.018129 | 0.018129 | 0.0 | 3.13 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00075626 | 0.00075626 | 0.00075626 | 0.0 | 0.13 Other | | 0.05359 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 84 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 416172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416172 -329.95644 -329.95644 -259.66986 33.220627 -67.117124 -745.11308 -329.95644 0 416200 -329.95999 -329.95999 34.493707 80.896969 89.936482 -67.35233 -329.95999 0 416300 -329.96024 -329.96024 -2.166936 -6.9294155 2.0946651 -1.6660577 -329.96024 0 416400 -329.96024 -329.96024 0.16864819 -1.0543402 0.61683141 0.94345337 -329.96024 0 416500 -329.96024 -329.96024 -0.026246219 0.11954356 -0.10164281 -0.096639403 -329.96024 0 416600 -329.96024 -329.96024 0.0011137519 0.0066183864 -0.012175735 0.008898604 -329.96024 0 416700 -329.96024 -329.96024 3.3937343e-05 0.00038910607 -0.00077047084 0.0004831768 -329.96024 0 416800 -329.96024 -329.96024 3.7155501e-05 6.0119512e-05 5.3759443e-05 -2.4124513e-06 -329.96024 0 416900 -329.96024 -329.96024 -1.0237698e-06 -1.0514491e-06 -9.8216209e-07 -1.0376982e-06 -329.96024 0 416940 -329.96024 -329.96024 -2.8153684e-07 -2.742373e-07 -2.7318e-07 -2.9719323e-07 -329.96024 0 Loop time of 0.509919 on 1 procs for 768 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.956439637 -329.960244294 -329.960244294 Force two-norm initial, final = 0.960445 6.23763e-10 Force max component initial, final = 0.924624 3.68831e-10 Final line search alpha, max atom move = 1 3.68831e-10 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42889 | 0.42889 | 0.42889 | 0.0 | 84.11 Neigh | 0.019114 | 0.019114 | 0.019114 | 0.0 | 3.75 Comm | 0.015563 | 0.015563 | 0.015563 | 0.0 | 3.05 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.03 Modify | 0.00060511 | 0.00060511 | 0.00060511 | 0.0 | 0.12 Other | | 0.04561 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 60 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 416940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416940 -330.01825 -330.01825 -293.66542 40.898932 -69.950295 -851.94491 -330.01825 0 417000 -330.02323 -330.02323 -7.6830057 -19.616065 -1.9300002 -1.5029516 -330.02323 0 417100 -330.02334 -330.02334 -0.55896805 -1.757708 1.8740718 -1.793268 -330.02334 0 417200 -330.02334 -330.02334 -0.059748777 -0.34324844 0.42896798 -0.26496587 -330.02334 0 417300 -330.02335 -330.02335 1.3451497 1.4800584 1.2067743 1.3486164 -330.02335 0 417400 -330.02335 -330.02335 -0.055154162 -0.032023563 -0.021373041 -0.11206588 -330.02335 0 417500 -330.02335 -330.02335 -0.0028539561 0.053914701 0.012570782 -0.075047351 -330.02335 0 417600 -330.02335 -330.02335 -0.01119135 -0.00016785687 -0.0074002042 -0.026005988 -330.02335 0 417700 -330.02335 -330.02335 0.080915688 0.037081347 0.18199602 0.023669698 -330.02335 0 417800 -330.02335 -330.02335 -0.00027792189 -0.00082537758 4.8627928e-05 -5.7016028e-05 -330.02335 0 417900 -330.02335 -330.02335 1.7702807e-06 2.3575531e-06 -7.1211104e-06 1.00744e-05 -330.02335 0 418000 -330.02335 -330.02335 1.9238262e-08 1.0768914e-08 3.1808347e-08 1.5137525e-08 -330.02335 0 418023 -330.02335 -330.02335 4.4561447e-08 1.7137306e-08 9.5173577e-08 2.1373458e-08 -330.02335 0 Loop time of 0.781468 on 1 procs for 1083 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.018245768 -330.023345115 -330.023345115 Force two-norm initial, final = 1.09747 1.25709e-10 Force max component initial, final = 1.05694 1.18044e-10 Final line search alpha, max atom move = 1 1.18044e-10 Iterations, force evaluations = 1083 2166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64605 | 0.64605 | 0.64605 | 0.0 | 82.67 Neigh | 0.038851 | 0.038851 | 0.038851 | 0.0 | 4.97 Comm | 0.024469 | 0.024469 | 0.024469 | 0.0 | 3.13 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.02 Modify | 0.00094604 | 0.00094604 | 0.00094604 | 0.0 | 0.12 Other | | 0.07098 | | | 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: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 118 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 : 418023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418023 -330.08745 -330.08745 -307.94765 58.391256 -66.272334 -915.96187 -330.08745 0 418100 -330.09354 -330.09354 7.0401011 -3.4875318 -3.4809284 28.088764 -330.09354 0 418200 -330.09358 -330.09358 0.066878735 4.3854373 -1.6048639 -2.5799372 -330.09358 0 418300 -330.09359 -330.09359 1.8713819 1.3721766 0.65976108 3.5822081 -330.09359 0 418400 -330.09359 -330.09359 -0.15529867 -0.11312368 -0.26629139 -0.086480935 -330.09359 0 418500 -330.09359 -330.09359 -0.0012403776 0.010816353 -0.019014014 0.0044765282 -330.09359 0 418600 -330.09359 -330.09359 -0.00052780986 -0.00075199642 -0.00022030452 -0.00061112864 -330.09359 0 418603 -330.09359 -330.09359 -0.0010698055 -0.00075419846 -0.0013715173 -0.0010837008 -330.09359 0 Loop time of 0.406854 on 1 procs for 580 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.087452655 -330.093586061 -330.093586061 Force two-norm initial, final = 1.18078 2.60915e-06 Force max component initial, final = 1.13606 1.70065e-06 Final line search alpha, max atom move = 1 1.70065e-06 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3245 | 0.3245 | 0.3245 | 0.0 | 79.76 Neigh | 0.033729 | 0.033729 | 0.033729 | 0.0 | 8.29 Comm | 0.013274 | 0.013274 | 0.013274 | 0.0 | 3.26 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.02 Modify | 0.00046849 | 0.00046849 | 0.00046849 | 0.0 | 0.12 Other | | 0.0348 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14721 ave 14721 max 14721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14721 Ave neighs/atom = 126.905 Neighbor list builds = 100 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 418603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418603 -330.16021 -330.16021 -306.90225 67.626773 -60.644039 -927.68948 -330.16021 0 418700 -330.16686 -330.16686 -42.376875 -53.905454 -59.856871 -13.368301 -330.16686 0 418800 -330.16688 -330.16688 -0.4293495 -1.2240224 1.30666 -1.3706861 -330.16688 0 418900 -330.16688 -330.16688 -0.21006214 0.75253723 -1.1324544 -0.25026923 -330.16688 0 419000 -330.16688 -330.16688 0.013194797 0.095460264 -0.044435921 -0.011439952 -330.16688 0 419100 -330.16688 -330.16688 0.00012828462 -0.00045126045 0.001051147 -0.00021503267 -330.16688 0 419111 -330.16688 -330.16688 -0.0061290649 -0.0055622032 -0.0090870037 -0.0037379879 -330.16688 0 Loop time of 0.358156 on 1 procs for 508 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 = -330.160208465 -330.166881254 -330.166881254 Force two-norm initial, final = 1.19774 1.44845e-05 Force max component initial, final = 1.1503 1.12648e-05 Final line search alpha, max atom move = 1 1.12648e-05 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28672 | 0.28672 | 0.28672 | 0.0 | 80.06 Neigh | 0.028825 | 0.028825 | 0.028825 | 0.0 | 8.05 Comm | 0.011536 | 0.011536 | 0.011536 | 0.0 | 3.22 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00040722 | 0.00040722 | 0.00040722 | 0.0 | 0.11 Other | | 0.03059 | | | 8.54 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: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 419111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419111 -330.23094 -330.23094 -293.8968 57.281599 -55.392776 -883.57921 -330.23094 0 419200 -330.23743 -330.23743 -12.084511 -7.2216023 -12.516974 -16.514958 -330.23743 0 419300 -330.23747 -330.23747 -0.082533334 -1.1988064 -0.91884272 1.8700491 -330.23747 0 419400 -330.23747 -330.23747 0.17672671 -0.18522267 0.16667632 0.54872647 -330.23747 0 419500 -330.23747 -330.23747 -0.15916796 -0.28843303 -0.060610807 -0.12846004 -330.23747 0 419600 -330.23747 -330.23747 0.00074811039 0.0073435627 -0.0010532361 -0.0040459955 -330.23747 0 419700 -330.23747 -330.23747 0.0011059094 0.00098864633 0.000835449 0.0014936329 -330.23747 0 419800 -330.23747 -330.23747 -0.0002765619 0.00050278606 -0.0015865664 0.00025409469 -330.23747 0 419900 -330.23747 -330.23747 2.9324493e-08 -6.4172985e-07 9.5178523e-07 -2.220819e-07 -330.23747 0 420000 -330.23747 -330.23747 2.4687951e-09 -1.2765532e-10 4.6323989e-09 2.9016418e-09 -330.23747 0 420006 -330.23747 -330.23747 1.702223e-08 2.9895572e-08 -5.1329757e-10 2.1684415e-08 -330.23747 0 Loop time of 0.639414 on 1 procs for 895 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.230941696 -330.237473545 -330.237473545 Force two-norm initial, final = 1.14211 4.62424e-11 Force max component initial, final = 1.09532 3.70404e-11 Final line search alpha, max atom move = 1 3.70404e-11 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52667 | 0.52667 | 0.52667 | 0.0 | 82.37 Neigh | 0.03378 | 0.03378 | 0.03378 | 0.0 | 5.28 Comm | 0.019933 | 0.019933 | 0.019933 | 0.0 | 3.12 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.00074291 | 0.00074291 | 0.00074291 | 0.0 | 0.12 Other | | 0.05814 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 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 : 420006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420006 -330.29277 -330.29277 -265.64027 27.544777 -49.805406 -774.66018 -330.29277 0 420100 -330.29826 -330.29826 8.3841119 -1.6609115 32.642654 -5.8294066 -330.29826 0 420200 -330.29829 -330.29829 -0.7725037 -0.84631325 -0.83804173 -0.63315611 -330.29829 0 420300 -330.29829 -330.29829 -0.027177443 0.1710236 0.18820796 -0.44076389 -330.29829 0 420400 -330.29829 -330.29829 -0.099030121 -0.066930439 -0.097299248 -0.13286068 -330.29829 0 420500 -330.29829 -330.29829 -0.009370448 -0.012347394 -0.0081338489 -0.0076301009 -330.29829 0 420600 -330.29829 -330.29829 -0.00016943663 -0.00075518905 -0.00018634399 0.00043322316 -330.29829 0 420700 -330.29829 -330.29829 -2.4205193e-07 -1.098996e-06 1.737826e-06 -1.3649858e-06 -330.29829 0 420800 -330.29829 -330.29829 2.7612935e-08 2.0030257e-07 1.7916903e-08 -1.3538066e-07 -330.29829 0 420815 -330.29829 -330.29829 4.6578406e-09 -2.3068476e-09 -7.709933e-08 9.33797e-08 -330.29829 0 Loop time of 0.584454 on 1 procs for 809 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.29277311 -330.298287843 -330.298287843 Force two-norm initial, final = 1.00184 1.50554e-10 Force max component initial, final = 0.960058 1.15754e-10 Final line search alpha, max atom move = 1 1.15754e-10 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47601 | 0.47601 | 0.47601 | 0.0 | 81.44 Neigh | 0.036193 | 0.036193 | 0.036193 | 0.0 | 6.19 Comm | 0.018736 | 0.018736 | 0.018736 | 0.0 | 3.21 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.00068402 | 0.00068402 | 0.00068402 | 0.0 | 0.12 Other | | 0.0527 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14753 ave 14753 max 14753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14753 Ave neighs/atom = 127.181 Neighbor list builds = 106 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 420815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420815 -330.33817 -330.33817 -208.36912 -9.9717823 -39.914723 -575.22084 -330.33817 0 420900 -330.34159 -330.34159 -1.3790018 -1.0679704 1.2783814 -4.3474164 -330.34159 0 421000 -330.34165 -330.34165 4.8821202 6.8586705 4.6268593 3.1608308 -330.34165 0 421100 -330.34165 -330.34165 -0.17022773 -0.45448621 -0.13568772 0.079490746 -330.34165 0 421200 -330.34165 -330.34165 -0.0026354999 0.04356015 -0.023949363 -0.027517287 -330.34165 0 421300 -330.34165 -330.34165 0.06726309 0.080659926 0.068361993 0.052767351 -330.34165 0 421400 -330.34165 -330.34165 0.015670851 0.0085142845 0.020899986 0.017598284 -330.34165 0 421500 -330.34165 -330.34165 0.00044355354 -0.00067188465 0.0002385982 0.0017639471 -330.34165 0 421600 -330.34165 -330.34165 -1.267181e-06 -1.7897083e-06 -9.5065778e-07 -1.0611768e-06 -330.34165 0 421700 -330.34165 -330.34165 -5.2287261e-11 2.2405897e-08 -3.1017077e-08 8.4543176e-09 -330.34165 0 421711 -330.34165 -330.34165 7.6256557e-10 -9.6173308e-10 1.0096243e-09 2.2398055e-09 -330.34165 0 Loop time of 0.738139 on 1 procs for 896 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 = -330.33817274 -330.341647808 -330.341647808 Force two-norm initial, final = 0.745321 5.0853e-12 Force max component initial, final = 0.712723 2.77569e-12 Final line search alpha, max atom move = 1 2.77569e-12 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62214 | 0.62214 | 0.62214 | 0.0 | 84.29 Neigh | 0.033837 | 0.033837 | 0.033837 | 0.0 | 4.58 Comm | 0.020675 | 0.020675 | 0.020675 | 0.0 | 2.80 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.02 Modify | 0.0007329 | 0.0007329 | 0.0007329 | 0.0 | 0.10 Other | | 0.06058 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14769 ave 14769 max 14769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14769 Ave neighs/atom = 127.319 Neighbor list builds = 94 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 421711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421711 -330.3605 -330.3605 -100.96741 -31.424805 -18.648057 -252.82936 -330.3605 0 421800 -330.36138 -330.36138 2.6790035 4.6486392 2.1428972 1.2454741 -330.36138 0 421900 -330.36139 -330.36139 -2.3300719 1.5676556 -2.4058076 -6.1520638 -330.36139 0 422000 -330.36139 -330.36139 -0.47663867 0.35693558 -0.61030197 -1.1765496 -330.36139 0 422100 -330.36139 -330.36139 -0.27281654 -0.23765976 -0.10428221 -0.47650764 -330.36139 0 422200 -330.36139 -330.36139 -0.18217269 0.086516932 -0.35489888 -0.27813612 -330.36139 0 422300 -330.36139 -330.36139 -0.18979812 -0.25575924 -0.071035423 -0.2425997 -330.36139 0 422400 -330.36139 -330.36139 -0.31715784 -0.39507062 -0.3201674 -0.23623551 -330.36139 0 422500 -330.36139 -330.36139 -0.14600368 -0.15724312 -0.070687486 -0.21008044 -330.36139 0 422600 -330.36139 -330.36139 0.028604568 -0.0080025003 0.022139986 0.071676218 -330.36139 0 422700 -330.36139 -330.36139 0.0088701163 0.0036253991 -0.014028604 0.037013553 -330.36139 0 422800 -330.36139 -330.36139 -0.0034024088 -0.00011811673 -0.00091835173 -0.0091707581 -330.36139 0 422900 -330.36139 -330.36139 -4.5062743e-05 -3.3841436e-05 -5.7929189e-05 -4.3417605e-05 -330.36139 0 423000 -330.36139 -330.36139 -3.1465247e-09 -5.2987268e-09 1.7782005e-09 -5.9190478e-09 -330.36139 0 423004 -330.36139 -330.36139 -1.1056547e-08 -2.3890425e-08 -9.5681602e-10 -8.3224009e-09 -330.36139 0 Loop time of 0.875981 on 1 procs for 1293 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.360495808 -330.361392074 -330.361392074 Force two-norm initial, final = 0.33321 3.21115e-11 Force max component initial, final = 0.313205 2.95905e-11 Final line search alpha, max atom move = 1 2.95905e-11 Iterations, force evaluations = 1293 2586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74323 | 0.74323 | 0.74323 | 0.0 | 84.84 Neigh | 0.023859 | 0.023859 | 0.023859 | 0.0 | 2.72 Comm | 0.026497 | 0.026497 | 0.026497 | 0.0 | 3.02 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.02 Modify | 0.0010834 | 0.0010834 | 0.0010834 | 0.0 | 0.12 Other | | 0.08113 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14775 ave 14775 max 14775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14775 Ave neighs/atom = 127.371 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 : 423004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423004 -330.35515 -330.35515 82.009961 -14.835015 27.476525 233.38837 -330.35515 0 423100 -330.35575 -330.35575 -3.0733324 -1.5657941 -6.148243 -1.50596 -330.35575 0 423200 -330.35576 -330.35576 -1.1084189 -0.018029621 -2.548721 -0.75850598 -330.35576 0 423300 -330.35576 -330.35576 0.13537079 0.19653893 0.17567858 0.033894849 -330.35576 0 423400 -330.35576 -330.35576 0.0038143649 0.0038230921 0.003787967 0.0038320356 -330.35576 0 423500 -330.35576 -330.35576 0.00020269195 0.00017285297 0.00021330638 0.00022191652 -330.35576 0 423600 -330.35576 -330.35576 1.1216817e-07 1.1609079e-06 1.899025e-07 -1.0143059e-06 -330.35576 0 423686 -330.35576 -330.35576 6.3838831e-09 7.8489857e-09 4.9094818e-09 6.3931816e-09 -330.35576 0 Loop time of 0.488106 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 = -330.355145485 -330.355757868 -330.355757868 Force two-norm initial, final = 0.307224 1.5823e-11 Force max component initial, final = 0.289091 9.72379e-12 Final line search alpha, max atom move = 1 9.72379e-12 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41067 | 0.41067 | 0.41067 | 0.0 | 84.13 Neigh | 0.015493 | 0.015493 | 0.015493 | 0.0 | 3.17 Comm | 0.015 | 0.015 | 0.015 | 0.0 | 3.07 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.02 Modify | 0.00060368 | 0.00060368 | 0.00060368 | 0.0 | 0.12 Other | | 0.04624 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 49 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 423686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423686 -330.32343 -330.32343 223.62545 -25.635154 72.95104 623.56046 -330.32343 0 423700 -330.32606 -330.32606 -7.5949799 -21.053464 -14.813691 13.082215 -330.32606 0 423800 -330.32641 -330.32641 -0.23559628 3.6651544 -1.4139471 -2.9579961 -330.32641 0 423900 -330.32642 -330.32642 -0.056392435 -0.097599274 0.0046904744 -0.076268506 -330.32642 0 424000 -330.32642 -330.32642 -0.1344909 0.13094856 -0.54230905 0.0078878017 -330.32642 0 424100 -330.32642 -330.32642 -0.024327261 -0.020158061 -0.020028725 -0.032794997 -330.32642 0 424200 -330.32642 -330.32642 0.0010093568 0.00099004135 0.0010931433 0.00094488583 -330.32642 0 424300 -330.32642 -330.32642 -1.4251378e-05 -2.2663166e-05 -1.8252389e-06 -1.8265728e-05 -330.32642 0 424400 -330.32642 -330.32642 -1.6902366e-08 2.4842718e-07 -2.4277052e-07 -5.6363754e-08 -330.32642 0 424426 -330.32642 -330.32642 -1.0001761e-05 -1.3809949e-05 -6.7522271e-06 -9.4431075e-06 -330.32642 0 Loop time of 0.514939 on 1 procs for 740 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.323433946 -330.326421947 -330.326421947 Force two-norm initial, final = 0.809962 2.2374e-08 Force max component initial, final = 0.772434 1.71132e-08 Final line search alpha, max atom move = 1 1.71132e-08 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42361 | 0.42361 | 0.42361 | 0.0 | 82.26 Neigh | 0.02843 | 0.02843 | 0.02843 | 0.0 | 5.52 Comm | 0.016163 | 0.016163 | 0.016163 | 0.0 | 3.14 Output | 0.00012541 | 0.00012541 | 0.00012541 | 0.0 | 0.02 Modify | 0.00067258 | 0.00067258 | 0.00067258 | 0.0 | 0.13 Other | | 0.04594 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 424426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 424426 -330.27428 -330.27428 285.42656 -62.031934 100.0387 818.27292 -330.27428 0 424500 -330.27907 -330.27907 -0.38592867 0.1996405 0.85105337 -2.2084799 -330.27907 0 424600 -330.27912 -330.27912 1.419294 2.055445 3.778038 -1.5756011 -330.27912 0 424700 -330.27912 -330.27912 0.28893552 -0.31196605 0.29498507 0.88378753 -330.27912 0 424800 -330.27912 -330.27912 -0.0018861896 -0.032984946 0.026758351 0.00056802677 -330.27912 0 424900 -330.27912 -330.27912 -0.021645559 -0.0338888 -0.012297901 -0.018749976 -330.27912 0 424939 -330.27912 -330.27912 0.0013511595 0.0029826041 -0.00072255711 0.0017934317 -330.27912 0 Loop time of 0.353017 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 = -330.274280786 -330.27911694 -330.27911694 Force two-norm initial, final = 1.06547 4.53739e-06 Force max component initial, final = 1.01379 3.69696e-06 Final line search alpha, max atom move = 1 3.69696e-06 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28903 | 0.28903 | 0.28903 | 0.0 | 81.87 Neigh | 0.021158 | 0.021158 | 0.021158 | 0.0 | 5.99 Comm | 0.011073 | 0.011073 | 0.011073 | 0.0 | 3.14 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.00040889 | 0.00040889 | 0.00040889 | 0.0 | 0.12 Other | | 0.03127 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3432 ave 3432 max 3432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 Neighbor list builds = 63 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 424939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 424939 -330.21534 -330.21534 307.39838 -92.3037 113.90595 900.5929 -330.21534 0 425000 -330.22089 -330.22089 -0.21769341 60.235649 12.699848 -73.588578 -330.22089 0 425100 -330.22097 -330.22097 0.85630655 0.26785889 3.49179 -1.1907292 -330.22097 0 425200 -330.22097 -330.22097 -0.48513828 -0.62204026 -0.55970554 -0.27366903 -330.22097 0 425300 -330.22097 -330.22097 3.0430332e-06 -0.0012041664 0.00092571657 0.0002875789 -330.22097 0 425355 -330.22097 -330.22097 -0.00057947635 -0.00059269624 -0.00019757884 -0.00094815398 -330.22097 0 Loop time of 0.301289 on 1 procs for 416 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.215337167 -330.220969827 -330.220969827 Force two-norm initial, final = 1.1755 1.52624e-06 Force max component initial, final = 1.116 1.17469e-06 Final line search alpha, max atom move = 1 1.17469e-06 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23525 | 0.23525 | 0.23525 | 0.0 | 78.08 Neigh | 0.030387 | 0.030387 | 0.030387 | 0.0 | 10.09 Comm | 0.010029 | 0.010029 | 0.010029 | 0.0 | 3.33 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.02 Modify | 0.00033402 | 0.00033402 | 0.00033402 | 0.0 | 0.11 Other | | 0.02522 | | | 8.37 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: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 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 : 425355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425355 -330.1763 -330.1763 200.3288 52.371785 2.3000263 546.31459 -330.1763 0 425400 -330.17836 -330.17836 9.6521841 5.9870012 21.016721 1.9528305 -330.17836 0 425500 -330.1784 -330.1784 -1.8188869 0.038377686 -1.9448776 -3.5501609 -330.1784 0 425600 -330.1784 -330.1784 0.10631211 0.031149493 0.24617791 0.041608936 -330.1784 0 425700 -330.1784 -330.1784 0.087730314 0.019985313 0.1586774 0.084528231 -330.1784 0 425800 -330.1784 -330.1784 2.9872159e-05 0.00406147 -0.026428057 0.022456203 -330.1784 0 425900 -330.1784 -330.1784 3.4032395e-06 -0.00013161819 -4.413657e-05 0.00018596448 -330.1784 0 426000 -330.1784 -330.1784 2.7048129e-07 1.6735611e-07 1.6921925e-07 4.7486851e-07 -330.1784 0 426100 -330.1784 -330.1784 5.9167596e-09 2.6309327e-08 2.435524e-08 -3.2914288e-08 -330.1784 0 426162 -330.1784 -330.1784 -2.4787939e-08 -2.2428587e-08 -3.1763849e-08 -2.0171381e-08 -330.1784 0 Loop time of 0.562859 on 1 procs for 807 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.176298356 -330.178398024 -330.178398024 Force two-norm initial, final = 0.707698 5.47863e-11 Force max component initial, final = 0.677127 3.93778e-11 Final line search alpha, max atom move = 1 3.93778e-11 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46684 | 0.46684 | 0.46684 | 0.0 | 82.94 Neigh | 0.025243 | 0.025243 | 0.025243 | 0.0 | 4.48 Comm | 0.01767 | 0.01767 | 0.01767 | 0.0 | 3.14 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00065899 | 0.00065899 | 0.00065899 | 0.0 | 0.12 Other | | 0.05232 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 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 : 426162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426162 -330.10632 -330.10632 320.47856 -96.502148 98.079641 959.85819 -330.10632 0 426200 -330.11215 -330.11215 -4.5039913 -4.1737172 -33.770652 24.432396 -330.11215 0 426300 -330.11235 -330.11235 -0.89607801 -1.4199678 -0.9508108 -0.3174554 -330.11235 0 426400 -330.11237 -330.11237 0.53372012 -0.042852465 0.93186414 0.7121487 -330.11237 0 426500 -330.11237 -330.11237 0.39256277 0.18230173 0.45003623 0.54535034 -330.11237 0 426600 -330.11237 -330.11237 -0.17223704 -0.14054053 -0.24000071 -0.13616987 -330.11237 0 426651 -330.11237 -330.11237 0.0037355574 0.0047314341 0.014238874 -0.0077636356 -330.11237 0 Loop time of 0.371929 on 1 procs for 489 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.106321386 -330.112367593 -330.112367593 Force two-norm initial, final = 1.24805 3.6591e-05 Force max component initial, final = 1.18987 1.76541e-05 Final line search alpha, max atom move = 1 1.76541e-05 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2959 | 0.2959 | 0.2959 | 0.0 | 79.56 Neigh | 0.029494 | 0.029494 | 0.029494 | 0.0 | 7.93 Comm | 0.012302 | 0.012302 | 0.012302 | 0.0 | 3.31 Output | 8.5592e-05 | 8.5592e-05 | 8.5592e-05 | 0.0 | 0.02 Modify | 0.00041199 | 0.00041199 | 0.00041199 | 0.0 | 0.11 Other | | 0.03373 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 84 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 426651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426651 -330.04373 -330.04373 306.12919 -86.099349 99.117418 905.36949 -330.04373 0 426700 -330.04886 -330.04886 -0.0062254261 -4.7986597 -44.211306 48.99129 -330.04886 0 426800 -330.04896 -330.04896 4.7234779 16.936675 8.8241906 -11.590433 -330.04896 0 426900 -330.04897 -330.04897 -3.11615 -5.2761777 -3.4778124 -0.59445969 -330.04897 0 427000 -330.04897 -330.04897 0.0036128011 0.045682644 0.032974536 -0.067818777 -330.04897 0 427100 -330.04897 -330.04897 0.00056267627 -0.0014366977 0.0018408896 0.0012838369 -330.04897 0 427200 -330.04897 -330.04897 3.6597413e-05 6.0157679e-05 7.650587e-05 -2.6871311e-05 -330.04897 0 427256 -330.04897 -330.04897 1.3975638e-07 2.1455078e-07 1.2303728e-07 8.1681096e-08 -330.04897 0 Loop time of 0.443978 on 1 procs for 605 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.04372626 -330.048965753 -330.048965753 Force two-norm initial, final = 1.17652 6.71164e-10 Force max component initial, final = 1.12258 2.66138e-10 Final line search alpha, max atom move = 1 2.66138e-10 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35356 | 0.35356 | 0.35356 | 0.0 | 79.63 Neigh | 0.035803 | 0.035803 | 0.035803 | 0.0 | 8.06 Comm | 0.014472 | 0.014472 | 0.014472 | 0.0 | 3.26 Output | 8.8453e-05 | 8.8453e-05 | 8.8453e-05 | 0.0 | 0.02 Modify | 0.00049448 | 0.00049448 | 0.00049448 | 0.0 | 0.11 Other | | 0.03956 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14713 ave 14713 max 14713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14713 Ave neighs/atom = 126.836 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 : 427256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427256 -329.98775 -329.98775 281.20088 -65.130461 95.041306 813.69181 -329.98775 0 427300 -329.99179 -329.99179 76.793894 66.397151 126.728 37.256535 -329.99179 0 427400 -329.99189 -329.99189 0.37810259 6.6706459 -0.75799432 -4.7783438 -329.99189 0 427500 -329.99189 -329.99189 0.80934938 -0.22445912 0.83154518 1.8209621 -329.99189 0 427600 -329.99189 -329.99189 0.29739722 -0.03820812 0.22001529 0.71038448 -329.99189 0 427700 -329.99189 -329.99189 -0.015379779 -0.012255038 -0.019773529 -0.014110771 -329.99189 0 427800 -329.99189 -329.99189 -1.2430613e-05 -0.00077693959 -5.7865888e-05 0.00079751365 -329.99189 0 427843 -329.99189 -329.99189 0.00031296307 0.00055748698 0.0014900823 -0.00110868 -329.99189 0 Loop time of 0.43004 on 1 procs for 587 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 = -329.987748938 -329.991894551 -329.991894551 Force two-norm initial, final = 1.05606 2.45131e-06 Force max component initial, final = 1.00914 1.84835e-06 Final line search alpha, max atom move = 1 1.84835e-06 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34466 | 0.34466 | 0.34466 | 0.0 | 80.15 Neigh | 0.032037 | 0.032037 | 0.032037 | 0.0 | 7.45 Comm | 0.014021 | 0.014021 | 0.014021 | 0.0 | 3.26 Output | 9.4414e-05 | 9.4414e-05 | 9.4414e-05 | 0.0 | 0.02 Modify | 0.00051093 | 0.00051093 | 0.00051093 | 0.0 | 0.12 Other | | 0.03871 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 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 : 427843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427843 -329.9405 -329.9405 241.60308 -50.174987 83.368041 691.6162 -329.9405 0 427900 -329.94341 -329.94341 7.5711222 6.120378 6.840989 9.7519994 -329.94341 0 428000 -329.94345 -329.94345 -1.1170329 -2.3088476 -1.0339463 -0.0083048854 -329.94345 0 428100 -329.94345 -329.94345 -0.44027556 -0.8314672 -0.93012138 0.44076191 -329.94345 0 428200 -329.94345 -329.94345 -0.075803788 0.40141434 -0.71772719 0.088901483 -329.94345 0 428300 -329.94345 -329.94345 0.23801616 0.28146938 0.23756672 0.19501238 -329.94345 0 428400 -329.94345 -329.94345 0.0022460914 -0.020816651 0.11951401 -0.091959083 -329.94345 0 428500 -329.94345 -329.94345 -0.090778298 -0.079742028 -0.11103475 -0.081558115 -329.94345 0 428600 -329.94345 -329.94345 -0.013449061 -0.0016968596 -0.0060476693 -0.032602653 -329.94345 0 428700 -329.94345 -329.94345 -2.5363172e-06 -7.2929704e-06 -8.7258986e-07 5.5660865e-07 -329.94345 0 428800 -329.94345 -329.94345 -6.0091219e-08 -1.5114784e-08 -9.7232437e-08 -6.7926437e-08 -329.94345 0 428900 -329.94345 -329.94345 1.2710362e-07 1.1797241e-07 1.0318425e-07 1.6015419e-07 -329.94345 0 428970 -329.94345 -329.94345 3.4345597e-09 7.5809368e-09 4.7219969e-09 -1.9992547e-09 -329.94345 0 Loop time of 0.81887 on 1 procs for 1127 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.940504104 -329.943452169 -329.943452169 Force two-norm initial, final = 0.896787 1.72794e-11 Force max component initial, final = 0.857931 9.40682e-12 Final line search alpha, max atom move = 1 9.40682e-12 Iterations, force evaluations = 1127 2254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68692 | 0.68692 | 0.68692 | 0.0 | 83.89 Neigh | 0.027835 | 0.027835 | 0.027835 | 0.0 | 3.40 Comm | 0.025327 | 0.025327 | 0.025327 | 0.0 | 3.09 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.02 Modify | 0.00095153 | 0.00095153 | 0.00095153 | 0.0 | 0.12 Other | | 0.07765 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 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 : 428970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 428970 -329.90287 -329.90287 192.21623 -38.787514 65.57385 549.86234 -329.90287 0 429000 -329.90463 -329.90463 6.6971769 16.688455 12.787191 -9.3841155 -329.90463 0 429100 -329.90471 -329.90471 -0.85640071 -4.0390815 -1.1525912 2.6224705 -329.90471 0 429200 -329.90471 -329.90471 0.00039854734 -0.02938946 0.67006241 -0.63947731 -329.90471 0 429300 -329.90471 -329.90471 0.0041058376 -0.0040928788 0.020354954 -0.0039445627 -329.90471 0 429400 -329.90471 -329.90471 -0.0011639988 -0.00094589927 -0.0010147186 -0.0015313786 -329.90471 0 429450 -329.90471 -329.90471 -0.00030162642 -0.00037172467 -0.00011043946 -0.00042271513 -329.90471 0 Loop time of 0.353772 on 1 procs for 480 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.902868183 -329.9047089 -329.9047089 Force two-norm initial, final = 0.712174 1.11677e-06 Force max component initial, final = 0.682223 5.24435e-07 Final line search alpha, max atom move = 1 5.24435e-07 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28264 | 0.28264 | 0.28264 | 0.0 | 79.89 Neigh | 0.027629 | 0.027629 | 0.027629 | 0.0 | 7.81 Comm | 0.0116 | 0.0116 | 0.0116 | 0.0 | 3.28 Output | 7.6294e-05 | 7.6294e-05 | 7.6294e-05 | 0.0 | 0.02 Modify | 0.0004077 | 0.0004077 | 0.0004077 | 0.0 | 0.12 Other | | 0.03142 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 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 : 429450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429450 -329.87535 -329.87535 143.10722 -16.867972 46.276197 399.91345 -329.87535 0 429500 -329.87628 -329.87628 -2.8106718 0.95276071 1.0863501 -10.471126 -329.87628 0 429600 -329.87631 -329.87631 -2.3452529 -3.5830902 1.3535581 -4.8062265 -329.87631 0 429700 -329.87631 -329.87631 -0.80815284 -0.12325034 -1.6481861 -0.65302202 -329.87631 0 429800 -329.87631 -329.87631 -0.21859809 -0.44545903 -0.024712938 -0.18562229 -329.87631 0 429900 -329.87631 -329.87631 -0.00046238498 -0.0038855558 -0.0052918263 0.0077902271 -329.87631 0 430000 -329.87631 -329.87631 0.00010972355 0.00039556922 0.00034341635 -0.00040981492 -329.87631 0 430100 -329.87631 -329.87631 0.00019062447 -3.4270296e-05 0.00026267344 0.00034347028 -329.87631 0 430200 -329.87631 -329.87631 5.2565102e-08 -7.9330862e-07 -7.4144223e-07 1.6924462e-06 -329.87631 0 430300 -329.87631 -329.87631 2.4862968e-08 5.9205328e-08 1.0427389e-08 4.9561873e-09 -329.87631 0 430400 -329.87631 -329.87631 2.8143147e-10 -2.1238414e-09 4.5644386e-09 -1.5963028e-09 -329.87631 0 430420 -329.87631 -329.87631 -2.4456655e-09 -8.9245018e-10 -2.3482665e-09 -4.0962798e-09 -329.87631 0 Loop time of 0.682592 on 1 procs for 970 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.875349081 -329.876313367 -329.876313367 Force two-norm initial, final = 0.516519 6.06172e-12 Force max component initial, final = 0.496259 5.08294e-12 Final line search alpha, max atom move = 1 5.08294e-12 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57613 | 0.57613 | 0.57613 | 0.0 | 84.40 Neigh | 0.019563 | 0.019563 | 0.019563 | 0.0 | 2.87 Comm | 0.021086 | 0.021086 | 0.021086 | 0.0 | 3.09 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00086761 | 0.00086761 | 0.00086761 | 0.0 | 0.13 Other | | 0.06478 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 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 : 430420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430420 -329.8587 -329.8587 92.552169 6.1322468 27.67435 243.84991 -329.8587 0 430500 -329.85905 -329.85905 12.909434 10.65213 10.679719 17.396453 -329.85905 0 430600 -329.85906 -329.85906 -0.23453643 0.2587196 -0.56378617 -0.39854273 -329.85906 0 430700 -329.85906 -329.85906 -0.1084312 -0.21565807 -0.013617126 -0.096018413 -329.85906 0 430800 -329.85906 -329.85906 -0.094836499 -0.16059676 -0.045842599 -0.078070135 -329.85906 0 430900 -329.85906 -329.85906 -3.3008314e-05 0.00021836124 5.4304555e-05 -0.00037169074 -329.85906 0 431000 -329.85906 -329.85906 -2.1309593e-08 1.1004527e-06 -7.3006877e-07 -4.3431273e-07 -329.85906 0 431100 -329.85906 -329.85906 -4.9583031e-08 -1.6300832e-08 -7.9412805e-08 -5.3035457e-08 -329.85906 0 431124 -329.85906 -329.85906 2.7482673e-09 1.2301217e-09 5.9277561e-09 1.0869241e-09 -329.85906 0 Loop time of 0.496209 on 1 procs for 704 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.85869911 -329.859056232 -329.859056232 Force two-norm initial, final = 0.314379 8.65477e-12 Force max component initial, final = 0.302635 7.35743e-12 Final line search alpha, max atom move = 1 7.35743e-12 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42325 | 0.42325 | 0.42325 | 0.0 | 85.30 Neigh | 0.009762 | 0.009762 | 0.009762 | 0.0 | 1.97 Comm | 0.015084 | 0.015084 | 0.015084 | 0.0 | 3.04 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.03 Modify | 0.00060987 | 0.00060987 | 0.00060987 | 0.0 | 0.12 Other | | 0.04737 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 431124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431124 -329.85357 -329.85357 31.714776 6.5957684 9.4281075 79.120453 -329.85357 0 431200 -329.85361 -329.85361 0.94556184 0.86219304 0.4137647 1.5607278 -329.85361 0 431300 -329.85361 -329.85361 0.53843606 0.33964142 0.64966733 0.62599944 -329.85361 0 431400 -329.85361 -329.85361 0.78863304 1.0993845 1.0066955 0.25981908 -329.85361 0 431500 -329.85362 -329.85362 -0.30997306 -0.35022184 -0.3744999 -0.20519744 -329.85362 0 431600 -329.85362 -329.85362 -0.020521807 -0.035558623 -0.039567765 0.013560966 -329.85362 0 431700 -329.85362 -329.85362 -0.0092469562 0.0091585471 -0.010669617 -0.026229799 -329.85362 0 431800 -329.85362 -329.85362 -0.01246253 -0.018024385 -0.015911018 -0.0034521868 -329.85362 0 431900 -329.85362 -329.85362 -5.1526245e-06 -2.6812314e-06 -1.3769903e-05 9.93261e-07 -329.85362 0 431927 -329.85362 -329.85362 -6.3232358e-05 -4.9368279e-05 0.00020590285 -0.00034623165 -329.85362 0 Loop time of 0.537198 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 = -329.853570804 -329.853615796 -329.853615796 Force two-norm initial, final = 0.102704 5.0508e-07 Force max component initial, final = 0.0982021 4.29731e-07 Final line search alpha, max atom move = 1 4.29731e-07 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46217 | 0.46217 | 0.46217 | 0.0 | 86.03 Neigh | 0.0077274 | 0.0077274 | 0.0077274 | 0.0 | 1.44 Comm | 0.016033 | 0.016033 | 0.016033 | 0.0 | 2.98 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.03 Modify | 0.00069356 | 0.00069356 | 0.00069356 | 0.0 | 0.13 Other | | 0.05043 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 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 : 431927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431927 -329.86007 -329.86007 -34.254681 -6.4556145 -8.8177244 -87.490705 -329.86007 0 432000 -329.86014 -329.86014 0.74535647 1.2398079 -0.16093072 1.1571922 -329.86014 0 432100 -329.86014 -329.86014 0.98583346 1.3310122 0.33210651 1.2943816 -329.86014 0 432200 -329.86014 -329.86014 0.87340109 1.3919469 1.0793831 0.14887329 -329.86014 0 432300 -329.86014 -329.86014 -0.096566395 -0.11274502 -0.18161801 0.0046638475 -329.86014 0 432400 -329.86014 -329.86014 0.0016301085 -0.0030215955 0.025971376 -0.018059455 -329.86014 0 432500 -329.86014 -329.86014 -0.0049407635 -0.0027934999 -0.0058866475 -0.006142143 -329.86014 0 432600 -329.86014 -329.86014 -0.00010752693 -0.00015342772 -0.0001274532 -4.1699871e-05 -329.86014 0 432629 -329.86014 -329.86014 2.081403e-05 6.698708e-06 3.240399e-05 2.3339393e-05 -329.86014 0 Loop time of 0.510485 on 1 procs for 702 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.8600674 -329.860141516 -329.860141516 Force two-norm initial, final = 0.115447 5.06664e-08 Force max component initial, final = 0.108594 4.02187e-08 Final line search alpha, max atom move = 1 4.02187e-08 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43847 | 0.43847 | 0.43847 | 0.0 | 85.89 Neigh | 0.0066643 | 0.0066643 | 0.0066643 | 0.0 | 1.31 Comm | 0.015244 | 0.015244 | 0.015244 | 0.0 | 2.99 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.02 Modify | 0.00058866 | 0.00058866 | 0.00058866 | 0.0 | 0.12 Other | | 0.04941 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 432629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432629 -329.87775 -329.87775 -90.898102 -1.4645344 -26.875585 -244.35419 -329.87775 0 432700 -329.87817 -329.87817 1.3953564 -2.9647225 6.092421 1.0583707 -329.87817 0 432800 -329.87817 -329.87817 -1.0068569 -0.1650998 -1.0428285 -1.8126424 -329.87817 0 432900 -329.87818 -329.87818 1.3661461 2.4292251 0.59500629 1.0742069 -329.87818 0 433000 -329.87818 -329.87818 0.39112811 0.50118222 0.4099573 0.26224482 -329.87818 0 433100 -329.87818 -329.87818 0.020585192 0.054976807 -0.024225547 0.031004317 -329.87818 0 433200 -329.87818 -329.87818 0.0055360255 -0.0035314962 0.01137703 0.0087625424 -329.87818 0 433293 -329.87818 -329.87818 -0.0057950327 0.0010128796 -0.017431114 -0.00096686373 -329.87818 0 Loop time of 0.496945 on 1 procs for 664 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.87774726 -329.878175469 -329.878175469 Force two-norm initial, final = 0.316986 3.25323e-05 Force max component initial, final = 0.303285 2.16331e-05 Final line search alpha, max atom move = 1 2.16331e-05 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41476 | 0.41476 | 0.41476 | 0.0 | 83.46 Neigh | 0.019071 | 0.019071 | 0.019071 | 0.0 | 3.84 Comm | 0.015358 | 0.015358 | 0.015358 | 0.0 | 3.09 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.03 Modify | 0.0006423 | 0.0006423 | 0.0006423 | 0.0 | 0.13 Other | | 0.04699 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 433293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433293 -329.90585 -329.90585 -139.02191 19.122143 -45.275558 -390.91231 -329.90585 0 433300 -329.9067 -329.9067 -13.53359 -14.478783 7.2845424 -33.406528 -329.9067 0 433400 -329.9069 -329.9069 -3.4058309 -8.1871157 -1.4327484 -0.59762859 -329.9069 0 433500 -329.90691 -329.90691 -1.7298484 -2.4265288 -3.2003588 0.43734237 -329.90691 0 433600 -329.90691 -329.90691 -0.89936908 -2.5076777 -0.71210787 0.52167833 -329.90691 0 433700 -329.90691 -329.90691 0.056911414 0.14568512 0.093585323 -0.068536201 -329.90691 0 433800 -329.90691 -329.90691 0.028288347 -0.0092248688 0.081336361 0.012753549 -329.90691 0 433900 -329.90691 -329.90691 0.080903544 0.15637062 0.025907246 0.06043277 -329.90691 0 434000 -329.90691 -329.90691 0.0012829953 -0.034286034 0.036745287 0.0013897325 -329.90691 0 434074 -329.90691 -329.90691 -1.6156045e-05 -2.6971429e-05 -2.3348042e-05 1.8513371e-06 -329.90691 0 Loop time of 0.595717 on 1 procs for 781 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.905852549 -329.906911473 -329.906911473 Force two-norm initial, final = 0.506703 7.09001e-08 Force max component initial, final = 0.485149 3.34678e-08 Final line search alpha, max atom move = 1 3.34678e-08 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49345 | 0.49345 | 0.49345 | 0.0 | 82.83 Neigh | 0.02645 | 0.02645 | 0.02645 | 0.0 | 4.44 Comm | 0.018641 | 0.018641 | 0.018641 | 0.0 | 3.13 Output | 0.00012946 | 0.00012946 | 0.00012946 | 0.0 | 0.02 Modify | 0.00069571 | 0.00069571 | 0.00069571 | 0.0 | 0.12 Other | | 0.05636 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 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 : 434074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 434074 -329.94377 -329.94377 -188.33564 31.544642 -63.832159 -532.71942 -329.94377 0 434100 -329.94561 -329.94561 -1.4822402 1.2027104 -4.0418534 -1.6075776 -329.94561 0 434200 -329.94573 -329.94573 0.34908177 -3.1845117 1.3011746 2.9305825 -329.94573 0 434300 -329.94573 -329.94573 0.68749828 0.48962131 0.12894663 1.4439269 -329.94573 0 434400 -329.94573 -329.94573 -0.018690776 -0.67784865 0.15768991 0.46408642 -329.94573 0 434494 -329.94573 -329.94573 -0.028311151 -0.043901111 -0.01675434 -0.024278001 -329.94573 0 Loop time of 0.297768 on 1 procs for 420 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.943774024 -329.945733904 -329.945733904 Force two-norm initial, final = 0.690289 7.25695e-05 Force max component initial, final = 0.66106 5.44642e-05 Final line search alpha, max atom move = 1 5.44642e-05 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24152 | 0.24152 | 0.24152 | 0.0 | 81.11 Neigh | 0.020351 | 0.020351 | 0.020351 | 0.0 | 6.83 Comm | 0.0095246 | 0.0095246 | 0.0095246 | 0.0 | 3.20 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.02 Modify | 0.00034642 | 0.00034642 | 0.00034642 | 0.0 | 0.12 Other | | 0.02597 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 434494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 434494 -329.99123 -329.99123 -237.39694 34.185911 -79.625153 -666.75159 -329.99123 0 434500 -329.99363 -329.99363 161.91187 107.82403 234.13824 143.77334 -329.99363 0 434600 -329.99432 -329.99432 10.892119 18.789978 8.4569183 5.4294612 -329.99432 0 434700 -329.99433 -329.99433 1.4707935 1.7608406 0.843939 1.807601 -329.99433 0 434800 -329.99433 -329.99433 1.2600645 0.85896619 1.1985883 1.7226389 -329.99433 0 434900 -329.99433 -329.99433 -0.0053071416 0.09154567 -0.017582385 -0.08988471 -329.99433 0 435000 -329.99433 -329.99433 -0.00025732216 0.00025846673 -5.9235058e-05 -0.00097119816 -329.99433 0 435100 -329.99433 -329.99433 -2.192953e-05 0.00032691915 -0.00019054563 -0.0002021621 -329.99433 0 435200 -329.99433 -329.99433 -1.0683616e-05 -1.0714362e-05 -1.0591616e-05 -1.0744871e-05 -329.99433 0 435300 -329.99433 -329.99433 5.77968e-08 6.2145136e-08 6.650895e-08 4.4736315e-08 -329.99433 0 435303 -329.99433 -329.99433 2.412032e-09 5.5214793e-09 2.97948e-09 -1.2648632e-09 -329.99433 0 Loop time of 0.59807 on 1 procs for 809 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.991233733 -329.994327154 -329.994327154 Force two-norm initial, final = 0.862817 1.08456e-11 Force max component initial, final = 0.827243 6.84837e-12 Final line search alpha, max atom move = 1 6.84837e-12 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49598 | 0.49598 | 0.49598 | 0.0 | 82.93 Neigh | 0.027066 | 0.027066 | 0.027066 | 0.0 | 4.53 Comm | 0.018692 | 0.018692 | 0.018692 | 0.0 | 3.13 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.03 Modify | 0.00069642 | 0.00069642 | 0.00069642 | 0.0 | 0.12 Other | | 0.05546 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 435303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435303 -330.04761 -330.04761 -273.92523 44.850978 -88.147806 -778.47887 -330.04761 0 435400 -330.05188 -330.05188 -5.0918927 7.1105078 -6.6291774 -15.757008 -330.05188 0 435500 -330.05189 -330.05189 0.9250609 0.71504711 1.3785953 0.68154031 -330.05189 0 435600 -330.05189 -330.05189 0.76406745 1.0274254 0.39519763 0.86957934 -330.05189 0 435700 -330.05189 -330.05189 -0.00078788819 0.044578468 0.00044976802 -0.0473919 -330.05189 0 435800 -330.05189 -330.05189 0.00018096408 0.00021562351 0.00010627496 0.00022099376 -330.05189 0 435900 -330.05189 -330.05189 1.0710574e-09 3.0839165e-09 3.265717e-10 -1.9731609e-10 -330.05189 0 435932 -330.05189 -330.05189 -2.444958e-09 -1.41821e-08 -9.4139891e-10 7.7886254e-09 -330.05189 0 Loop time of 0.455381 on 1 procs for 629 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.047605668 -330.051894957 -330.051894957 Force two-norm initial, final = 1.00658 2.78875e-11 Force max component initial, final = 0.965659 1.75852e-11 Final line search alpha, max atom move = 1 1.75852e-11 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37276 | 0.37276 | 0.37276 | 0.0 | 81.86 Neigh | 0.026951 | 0.026951 | 0.026951 | 0.0 | 5.92 Comm | 0.014334 | 0.014334 | 0.014334 | 0.0 | 3.15 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00050282 | 0.00050282 | 0.00050282 | 0.0 | 0.11 Other | | 0.04073 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 77 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 435932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435932 -330.11095 -330.11095 -291.83244 64.639942 -89.040442 -851.09683 -330.11095 0 436000 -330.1161 -330.1161 -6.3319544 19.447325 -33.03083 -5.4123586 -330.1161 0 436100 -330.11624 -330.11624 -2.9708013 -0.77156836 -9.1434791 1.0026436 -330.11624 0 436200 -330.11624 -330.11624 -0.060013589 -0.17956904 -0.14649189 0.14602017 -330.11624 0 436300 -330.11624 -330.11624 0.60766561 0.61658915 0.53604984 0.67035784 -330.11624 0 436400 -330.11624 -330.11624 -0.00068984863 -0.037435628 -0.019870195 0.055236278 -330.11624 0 436500 -330.11624 -330.11624 0.00070523813 -0.00099406671 -0.00016797201 0.0032777531 -330.11624 0 436529 -330.11624 -330.11624 -0.00011108522 -0.00015166 -0.00019893551 1.7339861e-05 -330.11624 0 Loop time of 0.450038 on 1 procs for 597 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.110949021 -330.116241414 -330.116241414 Force two-norm initial, final = 1.10099 3.29503e-07 Force max component initial, final = 1.05548 2.46652e-07 Final line search alpha, max atom move = 1 2.46652e-07 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36126 | 0.36126 | 0.36126 | 0.0 | 80.27 Neigh | 0.034075 | 0.034075 | 0.034075 | 0.0 | 7.57 Comm | 0.014436 | 0.014436 | 0.014436 | 0.0 | 3.21 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00051713 | 0.00051713 | 0.00051713 | 0.0 | 0.11 Other | | 0.03966 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14722 ave 14722 max 14722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14722 Ave neighs/atom = 126.914 Neighbor list builds = 99 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 436529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436529 -330.17761 -330.17761 -293.15044 78.377197 -85.462078 -872.36643 -330.17761 0 436600 -330.18334 -330.18334 -1.4299632 -3.669398 -5.6383531 5.0178616 -330.18334 0 436700 -330.18345 -330.18345 3.8228284 13.144392 -1.4081243 -0.26778232 -330.18345 0 436800 -330.18346 -330.18346 0.86979193 -0.87039175 1.8080686 1.671699 -330.18346 0 436900 -330.18346 -330.18346 0.94049784 2.3160856 1.0305973 -0.52518936 -330.18346 0 437000 -330.18346 -330.18346 0.13536453 0.14691318 -0.034435351 0.29361576 -330.18346 0 437100 -330.18346 -330.18346 0.023237353 0.019584089 0.048924948 0.0012030203 -330.18346 0 437200 -330.18346 -330.18346 0.029989763 0.096350857 -0.02409345 0.017711881 -330.18346 0 437300 -330.18346 -330.18346 0.0038489778 0.0034488621 0.0040703572 0.0040277141 -330.18346 0 437400 -330.18346 -330.18346 -1.1722547e-05 -1.2987062e-05 -1.2769564e-05 -9.4110148e-06 -330.18346 0 437500 -330.18346 -330.18346 -2.967559e-07 -3.6253617e-07 4.8844702e-08 -5.7657623e-07 -330.18346 0 437542 -330.18346 -330.18346 6.2746972e-09 8.3100872e-09 8.0948423e-09 2.4191622e-09 -330.18346 0 Loop time of 0.725976 on 1 procs for 1013 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.177606497 -330.183459352 -330.183459352 Force two-norm initial, final = 1.13016 2.71725e-11 Force max component initial, final = 1.08158 1.02979e-11 Final line search alpha, max atom move = 1 1.02979e-11 Iterations, force evaluations = 1013 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58993 | 0.58993 | 0.58993 | 0.0 | 81.26 Neigh | 0.047979 | 0.047979 | 0.047979 | 0.0 | 6.61 Comm | 0.023195 | 0.023195 | 0.023195 | 0.0 | 3.20 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.03 Modify | 0.00081182 | 0.00081182 | 0.00081182 | 0.0 | 0.11 Other | | 0.06388 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 140 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 437542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437542 -330.24225 -330.24225 -278.74916 77.055751 -78.664783 -834.63845 -330.24225 0 437600 -330.24787 -330.24787 -19.49237 -23.936633 -14.17635 -20.364128 -330.24787 0 437700 -330.248 -330.248 -4.917283 1.6706238 -6.7063897 -9.7160831 -330.248 0 437800 -330.248 -330.248 0.033804908 0.16573509 -0.66008006 0.5957597 -330.248 0 437900 -330.248 -330.248 0.00076565598 -0.012429361 0.0019502274 0.012776102 -330.248 0 438000 -330.248 -330.248 7.5802456e-06 -9.670252e-07 -9.5270209e-07 2.4660464e-05 -330.248 0 438019 -330.248 -330.248 7.9513929e-08 2.3800782e-06 -2.4207189e-06 2.7918246e-07 -330.248 0 Loop time of 0.372756 on 1 procs for 477 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.242250482 -330.248000523 -330.248000523 Force two-norm initial, final = 1.08287 5.80066e-09 Force max component initial, final = 1.03455 2.99996e-09 Final line search alpha, max atom move = 1 2.99996e-09 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2937 | 0.2937 | 0.2937 | 0.0 | 78.79 Neigh | 0.033282 | 0.033282 | 0.033282 | 0.0 | 8.93 Comm | 0.012356 | 0.012356 | 0.012356 | 0.0 | 3.31 Output | 8.5592e-05 | 8.5592e-05 | 8.5592e-05 | 0.0 | 0.02 Modify | 0.0004046 | 0.0004046 | 0.0004046 | 0.0 | 0.11 Other | | 0.03293 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 82 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 438019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438019 -330.29809 -330.29809 -245.09471 60.797571 -67.76553 -728.31618 -330.29809 0 438100 -330.30283 -330.30283 -7.6057724 -11.752343 -2.6841765 -8.380798 -330.30283 0 438200 -330.30288 -330.30288 0.1037552 1.7807406 0.19339695 -1.6628719 -330.30288 0 438300 -330.30288 -330.30288 -0.81907872 -1.4578431 -0.6293176 -0.37007545 -330.30288 0 438400 -330.30288 -330.30288 -0.013434716 -0.10026083 0.076415424 -0.016458742 -330.30288 0 438500 -330.30288 -330.30288 0.012495069 0.013681448 0.013272469 0.010531289 -330.30288 0 438600 -330.30288 -330.30288 0.00015664468 0.00035417958 0.00012659511 -1.0840647e-05 -330.30288 0 438671 -330.30288 -330.30288 -0.00011439204 2.2751723e-05 -0.00012961682 -0.00023631101 -330.30288 0 Loop time of 0.495939 on 1 procs for 652 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.298087504 -330.30288294 -330.30288294 Force two-norm initial, final = 0.945774 3.6562e-07 Force max component initial, final = 0.902553 2.92909e-07 Final line search alpha, max atom move = 1 2.92909e-07 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40082 | 0.40082 | 0.40082 | 0.0 | 80.82 Neigh | 0.033778 | 0.033778 | 0.033778 | 0.0 | 6.81 Comm | 0.015801 | 0.015801 | 0.015801 | 0.0 | 3.19 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.03 Modify | 0.00056887 | 0.00056887 | 0.00056887 | 0.0 | 0.11 Other | | 0.04484 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14753 ave 14753 max 14753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14753 Ave neighs/atom = 127.181 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 : 438671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438671 -330.33748 -330.33748 -181.89108 35.994732 -51.353887 -530.31408 -330.33748 0 438700 -330.3402 -330.3402 10.288414 -23.552665 55.322993 -0.90508524 -330.3402 0 438800 -330.34038 -330.34038 -0.29266857 2.2513934 -1.7842918 -1.3451074 -330.34038 0 438900 -330.34039 -330.34039 -1.0657696 -1.7348832 -0.96921944 -0.49320616 -330.34039 0 439000 -330.34039 -330.34039 -0.038121213 0.13404633 0.045035591 -0.29344556 -330.34039 0 439079 -330.34039 -330.34039 7.2502648e-05 -7.198675e-05 -3.9090215e-05 0.00032858491 -330.34039 0 Loop time of 0.294219 on 1 procs for 408 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.33747985 -330.340387704 -330.340387704 Force two-norm initial, final = 0.68961 3.82775e-06 Force max component initial, final = 0.657045 1.10154e-06 Final line search alpha, max atom move = 1 1.10154e-06 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23395 | 0.23395 | 0.23395 | 0.0 | 79.52 Neigh | 0.02524 | 0.02524 | 0.02524 | 0.0 | 8.58 Comm | 0.0095823 | 0.0095823 | 0.0095823 | 0.0 | 3.26 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.03 Modify | 0.00033689 | 0.00033689 | 0.00033689 | 0.0 | 0.11 Other | | 0.02503 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 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 : 439079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439079 -330.35361 -330.35361 -70.492895 20.275905 -25.959529 -205.79506 -330.35361 0 439100 -330.35419 -330.35419 15.417962 22.795104 7.8397685 15.619015 -330.35419 0 439200 -330.35425 -330.35425 -3.8124244 -10.227999 3.0496583 -4.2589329 -330.35425 0 439300 -330.35425 -330.35425 -2.4553024 -0.9149002 -1.4134016 -5.0376054 -330.35425 0 439400 -330.35425 -330.35425 -0.80498632 -1.8151914 -0.26740606 -0.33236151 -330.35425 0 439500 -330.35425 -330.35425 0.096707252 0.19906063 0.17919803 -0.088136901 -330.35425 0 439600 -330.35425 -330.35425 0.034646995 0.039528992 0.014411987 0.050000005 -330.35425 0 439700 -330.35425 -330.35425 0.001219764 0.0012059466 0.0034852656 -0.0010319202 -330.35425 0 439800 -330.35425 -330.35425 -0.00069480352 -0.00093296884 -0.00092550646 -0.00022593527 -330.35425 0 439900 -330.35425 -330.35425 3.5366119e-08 3.6023912e-08 1.5541016e-08 5.4533428e-08 -330.35425 0 440000 -330.35425 -330.35425 6.1085847e-09 2.2849066e-08 -1.5653726e-08 1.1130414e-08 -330.35425 0 440023 -330.35425 -330.35425 1.9072308e-08 -1.5677445e-09 1.8266525e-08 4.0518144e-08 -330.35425 0 Loop time of 0.685442 on 1 procs for 944 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.353614189 -330.354253257 -330.354253257 Force two-norm initial, final = 0.272966 5.52005e-11 Force max component initial, final = 0.254931 5.01961e-11 Final line search alpha, max atom move = 1 5.01961e-11 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57245 | 0.57245 | 0.57245 | 0.0 | 83.52 Neigh | 0.027789 | 0.027789 | 0.027789 | 0.0 | 4.05 Comm | 0.021006 | 0.021006 | 0.021006 | 0.0 | 3.06 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00080538 | 0.00080538 | 0.00080538 | 0.0 | 0.12 Other | | 0.06324 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 Neighbor list builds = 76 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 440023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 440023 -330.34173 -330.34173 121.33414 41.067959 15.49019 307.44426 -330.34173 0 440100 -330.34265 -330.34265 15.954005 0.40949239 9.0467589 38.405762 -330.34265 0 440200 -330.34267 -330.34267 -2.2487012 -6.2626041 -2.3505119 1.8670122 -330.34267 0 440300 -330.34267 -330.34267 -0.20342772 0.1079151 -0.69051671 -0.02768155 -330.34267 0 440374 -330.34267 -330.34267 -0.018398983 -0.050085699 0.00071416341 -0.0058254129 -330.34267 0 Loop time of 0.293633 on 1 procs for 351 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 = -330.341731602 -330.342666403 -330.342666403 Force two-norm initial, final = 0.40292 7.05268e-05 Force max component initial, final = 0.380822 6.20491e-05 Final line search alpha, max atom move = 1 6.20491e-05 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22528 | 0.22528 | 0.22528 | 0.0 | 76.72 Neigh | 0.031912 | 0.031912 | 0.031912 | 0.0 | 10.87 Comm | 0.010183 | 0.010183 | 0.010183 | 0.0 | 3.47 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.02 Modify | 0.00031114 | 0.00031114 | 0.00031114 | 0.0 | 0.11 Other | | 0.02589 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 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 : 440374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 440374 -330.30372 -330.30372 258.74929 22.097123 48.578226 705.57252 -330.30372 0 440400 -330.30724 -330.30724 -5.61408 -7.0517254 -12.279109 2.4885949 -330.30724 0 440500 -330.30745 -330.30745 -0.9126552 -1.5933668 -0.35524493 -0.78935385 -330.30745 0 440600 -330.30746 -330.30746 0.76950392 1.6619683 0.8293009 -0.18275744 -330.30746 0 440700 -330.30746 -330.30746 0.57909521 1.2383566 0.44689758 0.052031459 -330.30746 0 440800 -330.30746 -330.30746 -0.009504069 -0.0053968246 0.0073462175 -0.0304616 -330.30746 0 440900 -330.30746 -330.30746 -0.00086505443 -0.0028708931 -0.0011274897 0.0014032194 -330.30746 0 441000 -330.30746 -330.30746 -2.3501537e-05 -3.087893e-05 2.6777329e-05 -6.6403009e-05 -330.30746 0 441100 -330.30746 -330.30746 1.6028775e-08 1.1384841e-06 -9.6449402e-08 -9.9394833e-07 -330.30746 0 441180 -330.30746 -330.30746 -1.4103372e-08 5.406144e-09 -8.9411735e-09 -3.8775088e-08 -330.30746 0 Loop time of 0.578071 on 1 procs for 806 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.303716254 -330.307458574 -330.307458574 Force two-norm initial, final = 0.912018 6.52356e-11 Force max component initial, final = 0.874057 4.80259e-11 Final line search alpha, max atom move = 1 4.80259e-11 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4774 | 0.4774 | 0.4774 | 0.0 | 82.58 Neigh | 0.030041 | 0.030041 | 0.030041 | 0.0 | 5.20 Comm | 0.018075 | 0.018075 | 0.018075 | 0.0 | 3.13 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.03 Modify | 0.00061703 | 0.00061703 | 0.00061703 | 0.0 | 0.11 Other | | 0.05177 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14762 ave 14762 max 14762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14762 Ave neighs/atom = 127.259 Neighbor list builds = 86 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 441180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441180 -330.24874 -330.24874 313.66008 -28.075192 67.424889 901.63055 -330.24874 0 441200 -330.25408 -330.25408 24.570428 114.09067 -28.355234 -12.024152 -330.25408 0 441300 -330.25449 -330.25449 -2.1033459 -2.1538831 5.2234354 -9.37959 -330.25449 0 441400 -330.2545 -330.2545 1.359986 1.8553898 2.175347 0.049221236 -330.2545 0 441500 -330.2545 -330.2545 0.22575753 0.40566042 0.15127054 0.12034164 -330.2545 0 441600 -330.2545 -330.2545 0.1065581 0.14933222 0.045473061 0.12486903 -330.2545 0 441700 -330.2545 -330.2545 0.00062764927 0.0039563283 0.001755576 -0.0038289565 -330.2545 0 441800 -330.2545 -330.2545 0.00084200226 -0.0014876673 -0.00058770319 0.0046013773 -330.2545 0 441855 -330.2545 -330.2545 -0.0013942026 -0.0013474937 -0.0020059717 -0.00082914231 -330.2545 0 Loop time of 0.516813 on 1 procs for 675 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.24873987 -330.254496775 -330.254496775 Force two-norm initial, final = 1.16592 3.17778e-06 Force max component initial, final = 1.11714 2.48592e-06 Final line search alpha, max atom move = 1 2.48592e-06 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42726 | 0.42726 | 0.42726 | 0.0 | 82.67 Neigh | 0.024233 | 0.024233 | 0.024233 | 0.0 | 4.69 Comm | 0.016167 | 0.016167 | 0.016167 | 0.0 | 3.13 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00057721 | 0.00057721 | 0.00057721 | 0.0 | 0.11 Other | | 0.04846 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3565 ave 3565 max 3565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 74 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 441855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441855 -330.18436 -330.18436 331.79285 -69.52583 79.614845 985.28953 -330.18436 0 441900 -330.19079 -330.19079 -33.853087 -18.819371 -54.186319 -28.553572 -330.19079 0 442000 -330.19096 -330.19096 10.659683 8.7454413 16.508641 6.7249669 -330.19096 0 442100 -330.19097 -330.19097 0.48999503 1.1531441 0.22350894 0.093332003 -330.19097 0 442200 -330.19097 -330.19097 0.078090604 -0.55606774 0.55261235 0.23772721 -330.19097 0 442300 -330.19097 -330.19097 0.00023542755 0.00044981075 -0.00044878335 0.00070525525 -330.19097 0 442400 -330.19097 -330.19097 3.6966702e-06 -5.7537491e-05 3.3449011e-05 3.517849e-05 -330.19097 0 442500 -330.19097 -330.19097 -7.1625466e-08 9.1151899e-07 -2.8554457e-06 1.7290503e-06 -330.19097 0 442600 -330.19097 -330.19097 6.2713585e-07 5.0371356e-07 6.9394378e-07 6.8375022e-07 -330.19097 0 442641 -330.19097 -330.19097 -3.0927413e-07 -2.6240085e-07 -2.8222865e-07 -3.8319288e-07 -330.19097 0 Loop time of 0.557754 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 = -330.184356501 -330.190967247 -330.190967247 Force two-norm initial, final = 1.27672 6.75274e-10 Force max component initial, final = 1.22106 4.74779e-10 Final line search alpha, max atom move = 1 4.74779e-10 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46599 | 0.46599 | 0.46599 | 0.0 | 83.55 Neigh | 0.022543 | 0.022543 | 0.022543 | 0.0 | 4.04 Comm | 0.017286 | 0.017286 | 0.017286 | 0.0 | 3.10 Output | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.04 Modify | 0.00063705 | 0.00063705 | 0.00063705 | 0.0 | 0.11 Other | | 0.0511 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3565 ave 3565 max 3565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 63 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 442641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442641 -330.11683 -330.11683 331.28298 -90.281472 87.215333 996.91506 -330.11683 0 442700 -330.12329 -330.12329 13.153959 69.157086 -21.138782 -8.556427 -330.12329 0 442800 -330.12338 -330.12338 -0.086235178 -1.6194885 0.66401419 0.69676873 -330.12338 0 442900 -330.12338 -330.12338 0.30038917 0.50458912 -0.38147449 0.77805289 -330.12338 0 443000 -330.12338 -330.12338 -0.012228465 -0.001806719 -0.03253426 -0.0023444167 -330.12338 0 443100 -330.12338 -330.12338 0.00081765314 -0.00047318895 -0.00084248787 0.0037686362 -330.12338 0 443200 -330.12338 -330.12338 0.001492045 0.0066436051 -0.0010458739 -0.0011215962 -330.12338 0 443300 -330.12338 -330.12338 6.1941338e-05 2.6171722e-05 8.010438e-05 7.9547911e-05 -330.12338 0 443374 -330.12338 -330.12338 1.2093628e-05 1.1892869e-05 1.2892493e-05 1.1495522e-05 -330.12338 0 Loop time of 0.559935 on 1 procs for 733 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.116833214 -330.123378598 -330.123378598 Force two-norm initial, final = 1.29357 2.62911e-08 Force max component initial, final = 1.23575 1.59843e-08 Final line search alpha, max atom move = 1 1.59843e-08 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45743 | 0.45743 | 0.45743 | 0.0 | 81.69 Neigh | 0.032142 | 0.032142 | 0.032142 | 0.0 | 5.74 Comm | 0.017975 | 0.017975 | 0.017975 | 0.0 | 3.21 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00065017 | 0.00065017 | 0.00065017 | 0.0 | 0.12 Other | | 0.05162 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 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 : 443374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443374 -330.0512 -330.0512 320.12027 -88.168623 91.238333 957.29109 -330.0512 0 443400 -330.05672 -330.05672 -16.023116 -17.698803 21.454276 -51.824821 -330.05672 0 443500 -330.05704 -330.05704 0.97169892 -3.9495009 -7.5006489 14.365247 -330.05704 0 443600 -330.05706 -330.05706 1.1224914 1.56689 0.8540257 0.94655856 -330.05706 0 443700 -330.05706 -330.05706 -0.66745534 -0.97369196 -0.69324708 -0.33542697 -330.05706 0 443800 -330.05706 -330.05706 -0.0076565497 -0.043666891 -0.021473082 0.042170324 -330.05706 0 443900 -330.05706 -330.05706 0.0024731766 0.0035453104 0.00092807821 0.0029461411 -330.05706 0 444000 -330.05706 -330.05706 -0.00026785953 -0.00019785427 -0.00024496545 -0.00036075888 -330.05706 0 444100 -330.05706 -330.05706 1.8650113e-07 1.2187342e-06 -2.6361317e-06 1.9769009e-06 -330.05706 0 444187 -330.05706 -330.05706 6.7983907e-09 9.6615408e-09 1.2143725e-09 9.5192588e-09 -330.05706 0 Loop time of 0.607576 on 1 procs for 813 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.051199263 -330.057062713 -330.057062713 Force two-norm initial, final = 1.24213 3.21998e-11 Force max component initial, final = 1.18691 1.19845e-11 Final line search alpha, max atom move = 1 1.19845e-11 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.495 | 0.495 | 0.495 | 0.0 | 81.47 Neigh | 0.037183 | 0.037183 | 0.037183 | 0.0 | 6.12 Comm | 0.019303 | 0.019303 | 0.019303 | 0.0 | 3.18 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00071073 | 0.00071073 | 0.00071073 | 0.0 | 0.12 Other | | 0.05525 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 112 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 444187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444187 -329.99132 -329.99132 299.66647 -70.092194 91.333523 877.75808 -329.99132 0 444200 -329.99559 -329.99559 2.833807 -3.437416 -7.4247849 19.363622 -329.99559 0 444300 -329.99613 -329.99613 -0.3028413 -0.7655294 0.19542609 -0.33842059 -329.99613 0 444400 -329.99613 -329.99613 -0.38769875 -0.42584337 0.22729199 -0.96454487 -329.99613 0 444500 -329.99613 -329.99613 -0.14799727 0.10096747 -0.093730439 -0.45122885 -329.99613 0 444600 -329.99613 -329.99613 0.0016553009 0.0016763313 0.0026337709 0.00065580053 -329.99613 0 444648 -329.99613 -329.99613 8.3641768e-06 0.00039403162 0.0005837809 -0.00095271998 -329.99613 0 Loop time of 0.350291 on 1 procs for 461 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.991315565 -329.996131657 -329.996131657 Force two-norm initial, final = 1.1378 2.49496e-06 Force max component initial, final = 1.08856 1.18137e-06 Final line search alpha, max atom move = 1 1.18137e-06 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28506 | 0.28506 | 0.28506 | 0.0 | 81.38 Neigh | 0.020852 | 0.020852 | 0.020852 | 0.0 | 5.95 Comm | 0.011297 | 0.011297 | 0.011297 | 0.0 | 3.23 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.03 Modify | 0.00039196 | 0.00039196 | 0.00039196 | 0.0 | 0.11 Other | | 0.0326 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 53 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 444648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444648 -329.93973 -329.93973 265.21845 -53.62668 84.519763 764.76227 -329.93973 0 444700 -329.94326 -329.94326 47.32704 18.682544 8.5367149 114.76186 -329.94326 0 444800 -329.94332 -329.94332 0.87157569 0.70945975 0.98388752 0.92137979 -329.94332 0 444900 -329.94332 -329.94332 -1.1480471 -1.3400156 -0.84957296 -1.2545528 -329.94332 0 445000 -329.94332 -329.94332 -0.0012313128 -0.013648626 0.020157268 -0.01020258 -329.94332 0 445100 -329.94332 -329.94332 -4.2523753e-06 -1.8982778e-06 -6.950015e-08 -1.0789348e-05 -329.94332 0 445139 -329.94332 -329.94332 1.9192126e-06 4.9397912e-06 4.5252369e-06 -3.7073904e-06 -329.94332 0 Loop time of 0.363273 on 1 procs for 491 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.939733284 -329.943324044 -329.943324044 Force two-norm initial, final = 0.990475 1.86839e-08 Force max component initial, final = 0.94865 6.12964e-09 Final line search alpha, max atom move = 1 6.12964e-09 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29111 | 0.29111 | 0.29111 | 0.0 | 80.13 Neigh | 0.027973 | 0.027973 | 0.027973 | 0.0 | 7.70 Comm | 0.011714 | 0.011714 | 0.011714 | 0.0 | 3.22 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.02 Modify | 0.00039053 | 0.00039053 | 0.00039053 | 0.0 | 0.11 Other | | 0.032 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 Neighbor list builds = 78 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 445139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445139 -329.8976 -329.8976 217.30411 -45.132963 70.092982 626.95231 -329.8976 0 445200 -329.89993 -329.89993 -3.7668417 -14.5421 14.109076 -10.867501 -329.89993 0 445300 -329.89998 -329.89998 -0.13865988 0.78757221 -0.55803324 -0.64551859 -329.89998 0 445400 -329.89998 -329.89998 0.052546049 0.067536505 0.06866428 0.021437361 -329.89998 0 445500 -329.89998 -329.89998 0.0016798674 0.0021861276 0.0021878262 0.00066564839 -329.89998 0 445600 -329.89998 -329.89998 -1.7278296e-08 1.9885873e-08 -1.7610514e-08 -5.4110246e-08 -329.89998 0 445652 -329.89998 -329.89998 -5.3545157e-08 -5.6058844e-08 -7.7111858e-08 -2.746477e-08 -329.89998 0 Loop time of 0.38851 on 1 procs for 513 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.897600637 -329.899981124 -329.899981124 Force two-norm initial, final = 0.811526 1.27229e-10 Force max component initial, final = 0.777871 9.56898e-11 Final line search alpha, max atom move = 1 9.56898e-11 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31187 | 0.31187 | 0.31187 | 0.0 | 80.27 Neigh | 0.028225 | 0.028225 | 0.028225 | 0.0 | 7.27 Comm | 0.012662 | 0.012662 | 0.012662 | 0.0 | 3.26 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.02 Modify | 0.00047278 | 0.00047278 | 0.00047278 | 0.0 | 0.12 Other | | 0.0352 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 Neighbor list builds = 83 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 445652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445652 -329.86534 -329.86534 166.72532 -29.317395 52.253101 477.24024 -329.86534 0 445700 -329.86667 -329.86667 10.104606 7.9711741 6.3591551 15.983488 -329.86667 0 445800 -329.8667 -329.8667 9.0517107 16.42559 9.3550807 1.374461 -329.8667 0 445900 -329.8667 -329.8667 0.96600419 0.29130867 2.648433 -0.041729114 -329.8667 0 446000 -329.8667 -329.8667 0.23647332 0.43338839 0.20425083 0.07178074 -329.8667 0 446100 -329.8667 -329.8667 0.0080639577 0.030894383 -0.16464475 0.15794224 -329.8667 0 446200 -329.8667 -329.8667 -0.0026322819 -0.0035020855 -0.0017241196 -0.0026706405 -329.8667 0 446300 -329.8667 -329.8667 -0.00029044109 0.00042736503 0.00026022033 -0.0015589086 -329.8667 0 446400 -329.8667 -329.8667 -6.5442633e-06 -6.3850603e-06 -6.6656587e-06 -6.5820707e-06 -329.8667 0 446500 -329.8667 -329.8667 -8.4051832e-09 -1.2329587e-08 -8.672236e-09 -4.2137262e-09 -329.8667 0 446506 -329.8667 -329.8667 -4.9025778e-09 5.90863e-09 6.5194288e-09 -2.7135792e-08 -329.8667 0 Loop time of 0.616339 on 1 procs for 854 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.865336405 -329.866702086 -329.866702086 Force two-norm initial, final = 0.616681 3.57943e-11 Force max component initial, final = 0.592228 3.36722e-11 Final line search alpha, max atom move = 1 3.36722e-11 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51839 | 0.51839 | 0.51839 | 0.0 | 84.11 Neigh | 0.020348 | 0.020348 | 0.020348 | 0.0 | 3.30 Comm | 0.019025 | 0.019025 | 0.019025 | 0.0 | 3.09 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.0007093 | 0.0007093 | 0.0007093 | 0.0 | 0.12 Other | | 0.05772 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 446506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 446506 -329.84353 -329.84353 117.93724 -2.9910966 34.518355 322.28447 -329.84353 0 446600 -329.84415 -329.84415 -6.6470206 -5.1047343 -10.867872 -3.9684558 -329.84415 0 446700 -329.84415 -329.84415 -0.20630319 -0.40905084 -0.283595 0.073736276 -329.84415 0 446800 -329.84415 -329.84415 0.005559839 0.10939414 0.040587606 -0.13330223 -329.84415 0 446900 -329.84415 -329.84415 0.016021487 0.04212719 -0.16710227 0.17303954 -329.84415 0 447000 -329.84415 -329.84415 0.10135735 0.042074763 0.13139778 0.13059952 -329.84415 0 447100 -329.84415 -329.84415 0.0044942875 0.0081370435 0.0038186996 0.0015271193 -329.84415 0 447200 -329.84415 -329.84415 0.0034361991 0.004738267 0.00014360857 0.0054267217 -329.84415 0 447300 -329.84415 -329.84415 2.0430045e-07 1.9405765e-07 2.1199537e-07 2.0684831e-07 -329.84415 0 447400 -329.84415 -329.84415 8.160707e-09 7.1148186e-09 1.2316115e-08 5.051187e-09 -329.84415 0 447430 -329.84415 -329.84415 -4.888546e-09 -9.8615571e-09 -1.3921782e-08 9.1177009e-09 -329.84415 0 Loop time of 0.650322 on 1 procs for 924 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.843530454 -329.844149998 -329.844149998 Force two-norm initial, final = 0.41529 2.42048e-11 Force max component initial, final = 0.399993 1.72805e-11 Final line search alpha, max atom move = 1 1.72805e-11 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55115 | 0.55115 | 0.55115 | 0.0 | 84.75 Neigh | 0.016981 | 0.016981 | 0.016981 | 0.0 | 2.61 Comm | 0.019824 | 0.019824 | 0.019824 | 0.0 | 3.05 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.02 Modify | 0.00076556 | 0.00076556 | 0.00076556 | 0.0 | 0.12 Other | | 0.06145 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 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 : 447430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447430 -329.83295 -329.83295 62.4667 10.430413 17.296911 159.67278 -329.83295 0 447500 -329.83311 -329.83311 0.16816972 2.507537 -0.24349083 -1.759537 -329.83311 0 447600 -329.83311 -329.83311 -0.10163044 -0.035431991 -0.012884787 -0.25657454 -329.83311 0 447700 -329.83311 -329.83311 -0.011173703 -0.084626463 -0.029249538 0.080354891 -329.83311 0 447800 -329.83311 -329.83311 -0.084629236 -0.18862304 -0.32331418 0.25804952 -329.83311 0 447900 -329.83311 -329.83311 -0.011555492 -0.0026290781 -0.049715748 0.017678351 -329.83311 0 448000 -329.83311 -329.83311 -0.015712483 -0.017837102 -0.013679535 -0.015620813 -329.83311 0 448100 -329.83311 -329.83311 -0.0006498152 0.0025106477 -0.0026488793 -0.001811214 -329.83311 0 448200 -329.83311 -329.83311 -5.1541085e-07 -3.5075599e-07 6.7938424e-07 -1.8748608e-06 -329.83311 0 448246 -329.83311 -329.83311 -8.4597044e-08 -6.4784161e-08 -7.5859126e-08 -1.1314784e-07 -329.83311 0 Loop time of 0.549491 on 1 procs for 816 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.832952946 -329.833108764 -329.833108764 Force two-norm initial, final = 0.206075 2.7958e-10 Force max component initial, final = 0.198194 1.40444e-10 Final line search alpha, max atom move = 1 1.40444e-10 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46497 | 0.46497 | 0.46497 | 0.0 | 84.62 Neigh | 0.015675 | 0.015675 | 0.015675 | 0.0 | 2.85 Comm | 0.016894 | 0.016894 | 0.016894 | 0.0 | 3.07 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.03 Modify | 0.00064802 | 0.00064802 | 0.00064802 | 0.0 | 0.12 Other | | 0.05115 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 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 : 448246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 448246 -329.83399 -329.83399 -3.4111282 -0.7634166 -0.0012300276 -9.468738 -329.83399 0 448300 -329.83401 -329.83401 -0.10348381 1.5921213 -0.68087548 -1.2216972 -329.83401 0 448400 -329.83401 -329.83401 0.0041131663 0.38644299 0.41924416 -0.79334766 -329.83401 0 448500 -329.83401 -329.83401 0.41611159 0.68675452 0.35458549 0.20699477 -329.83401 0 448600 -329.83401 -329.83401 -0.45173985 -0.41348445 -0.45032328 -0.49141182 -329.83401 0 448700 -329.83401 -329.83401 -0.00018724771 0.00058542852 0.0025672583 -0.00371443 -329.83401 0 448800 -329.83401 -329.83401 -4.7606487e-05 0.00032549379 -1.0161358e-05 -0.00045815189 -329.83401 0 448900 -329.83401 -329.83401 -4.2665155e-08 3.762137e-06 -1.8709526e-06 -2.01918e-06 -329.83401 0 448951 -329.83401 -329.83401 8.6971345e-08 7.5925284e-08 5.9043699e-08 1.2594505e-07 -329.83401 0 Loop time of 0.491085 on 1 procs for 705 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.833991081 -329.834007658 -329.834007658 Force two-norm initial, final = 0.0208778 4.42798e-10 Force max component initial, final = 0.0117537 1.56337e-10 Final line search alpha, max atom move = 1 1.56337e-10 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42545 | 0.42545 | 0.42545 | 0.0 | 86.63 Neigh | 0.0025985 | 0.0025985 | 0.0025985 | 0.0 | 0.53 Comm | 0.014601 | 0.014601 | 0.014601 | 0.0 | 2.97 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00063944 | 0.00063944 | 0.00063944 | 0.0 | 0.13 Other | | 0.04768 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 448951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 448951 -329.84645 -329.84645 -65.979644 -7.5943611 -17.082875 -173.2617 -329.84645 0 449000 -329.84667 -329.84667 -4.6453967 -5.461075 -2.6435816 -5.8315336 -329.84667 0 449100 -329.84667 -329.84667 1.4668697 1.1107606 2.626507 0.66334131 -329.84667 0 449200 -329.84667 -329.84667 -0.24473149 0.68017746 -0.084941633 -1.3294303 -329.84667 0 449300 -329.84667 -329.84667 -0.043584469 -0.1757162 -0.43530564 0.48026843 -329.84667 0 449400 -329.84667 -329.84667 -0.00203691 -0.0029042286 0.01169049 -0.014896992 -329.84667 0 449500 -329.84667 -329.84667 -0.00054094667 -0.00064721121 -0.00058361551 -0.00039201329 -329.84667 0 449600 -329.84667 -329.84667 -1.3261034e-05 -2.1482784e-05 -4.5561891e-06 -1.3744128e-05 -329.84667 0 449700 -329.84667 -329.84667 4.6926618e-07 4.3045947e-07 5.435111e-07 4.3382798e-07 -329.84667 0 449800 -329.84667 -329.84667 1.5687855e-08 1.2675223e-08 1.0496597e-08 2.3891745e-08 -329.84667 0 449900 -329.84667 -329.84667 3.615809e-10 1.4260551e-09 3.7621422e-09 -4.1034546e-09 -329.84667 0 449904 -329.84667 -329.84667 1.1563307e-08 1.8160929e-08 6.7589402e-09 9.7700522e-09 -329.84667 0 Loop time of 0.635888 on 1 procs for 953 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.846450416 -329.846673249 -329.846673249 Force two-norm initial, final = 0.225156 2.71316e-11 Force max component initial, final = 0.215072 2.25421e-11 Final line search alpha, max atom move = 1 2.25421e-11 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53947 | 0.53947 | 0.53947 | 0.0 | 84.84 Neigh | 0.017138 | 0.017138 | 0.017138 | 0.0 | 2.70 Comm | 0.019277 | 0.019277 | 0.019277 | 0.0 | 3.03 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.02 Modify | 0.00077558 | 0.00077558 | 0.00077558 | 0.0 | 0.12 Other | | 0.05908 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 449904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449904 -329.86969 -329.86969 -116.57208 8.8596304 -33.968919 -324.60695 -329.86969 0 450000 -329.87041 -329.87041 -0.4949374 -1.876247 2.9777885 -2.5863536 -329.87041 0 450100 -329.87041 -329.87041 -0.51543669 -0.4297817 -1.5371835 0.42065516 -329.87041 0 450200 -329.87041 -329.87041 -0.024868496 -0.078122988 -0.021451944 0.024969445 -329.87041 0 450300 -329.87041 -329.87041 -0.0040182974 -0.019448396 -0.021769049 0.029162553 -329.87041 0 450400 -329.87041 -329.87041 -7.9277337e-05 -5.5408384e-05 -6.4713799e-05 -0.00011770983 -329.87041 0 450500 -329.87041 -329.87041 2.9771923e-09 6.5576089e-08 -3.4143465e-08 -2.2501047e-08 -329.87041 0 450546 -329.87041 -329.87041 1.6081956e-09 -1.3635577e-09 -1.0967893e-08 1.7156037e-08 -329.87041 0 Loop time of 0.436219 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 = -329.869686697 -329.870411934 -329.870411934 Force two-norm initial, final = 0.420107 3.30648e-11 Force max component initial, final = 0.402915 2.12953e-11 Final line search alpha, max atom move = 1 2.12953e-11 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36948 | 0.36948 | 0.36948 | 0.0 | 84.70 Neigh | 0.012136 | 0.012136 | 0.012136 | 0.0 | 2.78 Comm | 0.013458 | 0.013458 | 0.013458 | 0.0 | 3.09 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.03 Modify | 0.00047016 | 0.00047016 | 0.00047016 | 0.0 | 0.11 Other | | 0.04056 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 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 : 450546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450546 -329.90295 -329.90295 -163.78912 28.396165 -51.218542 -468.54499 -329.90295 0 450600 -329.90441 -329.90441 5.2289415 -4.5482175 18.877818 1.3572241 -329.90441 0 450700 -329.90445 -329.90445 -0.19848449 0.92694408 -0.46130343 -1.0610941 -329.90445 0 450800 -329.90445 -329.90445 -0.60042412 -1.6586331 -0.54009399 0.39745474 -329.90445 0 450900 -329.90445 -329.90445 -0.13984384 -0.14255618 -0.14919717 -0.12777816 -329.90445 0 451000 -329.90445 -329.90445 0.002039593 -0.0043156932 0.018521609 -0.0080871372 -329.90445 0 451100 -329.90445 -329.90445 0.0039379983 0.0048891083 0.0023557673 0.0045691194 -329.90445 0 451139 -329.90445 -329.90445 -0.00011739395 -0.00019521269 -0.00020581593 4.8846781e-05 -329.90445 0 Loop time of 0.394268 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 = -329.902952913 -329.904449886 -329.904449886 Force two-norm initial, final = 0.606617 3.79221e-07 Force max component initial, final = 0.581516 2.55405e-07 Final line search alpha, max atom move = 1 2.55405e-07 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33174 | 0.33174 | 0.33174 | 0.0 | 84.14 Neigh | 0.013749 | 0.013749 | 0.013749 | 0.0 | 3.49 Comm | 0.012202 | 0.012202 | 0.012202 | 0.0 | 3.09 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.00047421 | 0.00047421 | 0.00047421 | 0.0 | 0.12 Other | | 0.03602 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 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 : 451139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451139 -329.94588 -329.94588 -214.25007 33.473387 -67.712495 -608.5111 -329.94588 0 451200 -329.94836 -329.94836 21.208617 3.590872 29.119115 30.915862 -329.94836 0 451300 -329.94841 -329.94841 2.644882 0.062697095 2.4059345 5.4660145 -329.94841 0 451400 -329.94841 -329.94841 -0.76792122 -2.4703647 -1.0308027 1.1974037 -329.94841 0 451500 -329.94841 -329.94841 0.040778262 0.029435701 0.074139301 0.018759785 -329.94841 0 451600 -329.94841 -329.94841 0.0041070541 0.0042556463 0.0052033186 0.0028621974 -329.94841 0 451621 -329.94841 -329.94841 -0.00061151976 -0.00089003499 -0.003583834 0.0026393097 -329.94841 0 Loop time of 0.36536 on 1 procs for 482 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 = -329.945875237 -329.948414609 -329.948414609 Force two-norm initial, final = 0.787021 8.85284e-06 Force max component initial, final = 0.75512 4.44648e-06 Final line search alpha, max atom move = 1 4.44648e-06 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28904 | 0.28904 | 0.28904 | 0.0 | 79.11 Neigh | 0.030472 | 0.030472 | 0.030472 | 0.0 | 8.34 Comm | 0.012309 | 0.012309 | 0.012309 | 0.0 | 3.37 Output | 7.5579e-05 | 7.5579e-05 | 7.5579e-05 | 0.0 | 0.02 Modify | 0.00038528 | 0.00038528 | 0.00038528 | 0.0 | 0.11 Other | | 0.03308 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 93 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 : 451621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451621 -329.99827 -329.99827 -259.97783 35.355879 -79.353484 -735.93587 -329.99827 0 451700 -330.00202 -330.00202 5.4811859 7.5445893 4.5371917 4.3617768 -330.00202 0 451800 -330.00204 -330.00204 -6.0026056 -9.1474659 -3.4544265 -5.4059245 -330.00204 0 451900 -330.00204 -330.00204 -0.63150259 -1.0983514 -1.1292046 0.33304819 -330.00204 0 452000 -330.00204 -330.00204 0.021313446 0.061352697 0.093566522 -0.090978883 -330.00204 0 452100 -330.00204 -330.00204 0.014589138 0.011196493 0.018379062 0.014191859 -330.00204 0 452166 -330.00204 -330.00204 0.00011258868 -0.0005744324 0.00052962386 0.00038257457 -330.00204 0 Loop time of 0.402505 on 1 procs for 545 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.998274561 -330.002039812 -330.002039812 Force two-norm initial, final = 0.950575 1.65445e-06 Force max component initial, final = 0.913069 7.12442e-07 Final line search alpha, max atom move = 1 7.12442e-07 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33126 | 0.33126 | 0.33126 | 0.0 | 82.30 Neigh | 0.019851 | 0.019851 | 0.019851 | 0.0 | 4.93 Comm | 0.012901 | 0.012901 | 0.012901 | 0.0 | 3.21 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.02 Modify | 0.00047421 | 0.00047421 | 0.00047421 | 0.0 | 0.12 Other | | 0.03792 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 57 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 452166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452166 -330.05922 -330.05922 -288.89641 49.645817 -82.750977 -833.58407 -330.05922 0 452200 -330.06387 -330.06387 -16.671791 15.738271 -24.826805 -40.92684 -330.06387 0 452300 -330.06416 -330.06416 -1.538899 -0.79427349 -1.2381491 -2.5842745 -330.06416 0 452400 -330.06417 -330.06417 0.064729216 0.06488418 0.068662127 0.060641341 -330.06417 0 452500 -330.06417 -330.06417 -0.11688403 0.076113852 -0.3998974 -0.026868538 -330.06417 0 452600 -330.06417 -330.06417 -5.2152934e-05 -0.00056509632 -0.00084290021 0.0012515377 -330.06417 0 452700 -330.06417 -330.06417 -0.00015840585 -6.0774462e-05 -0.00019090562 -0.00022353746 -330.06417 0 452800 -330.06417 -330.06417 2.7447852e-06 -6.0771449e-07 3.4254446e-06 5.4166255e-06 -330.06417 0 452898 -330.06417 -330.06417 -4.707368e-08 -4.1799306e-08 -5.5828568e-08 -4.3593167e-08 -330.06417 0 Loop time of 0.513877 on 1 procs for 732 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.059217585 -330.064166723 -330.064166723 Force two-norm initial, final = 1.07628 1.0304e-10 Force max component initial, final = 1.03398 6.92332e-11 Final line search alpha, max atom move = 1 6.92332e-11 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42431 | 0.42431 | 0.42431 | 0.0 | 82.57 Neigh | 0.025465 | 0.025465 | 0.025465 | 0.0 | 4.96 Comm | 0.016265 | 0.016265 | 0.016265 | 0.0 | 3.17 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.02 Modify | 0.00062609 | 0.00062609 | 0.00062609 | 0.0 | 0.12 Other | | 0.04708 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 452898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452898 -330.12616 -330.12616 -299.08579 68.489408 -79.855158 -885.89162 -330.12616 0 452900 -330.12666 -330.12666 -70.07975 -108.6428 -118.61208 17.01563 -330.12666 0 453000 -330.13193 -330.13193 8.3806159 -0.35471202 -0.24420267 25.740762 -330.13193 0 453100 -330.13199 -330.13199 2.0079105 2.4257825 0.87170794 2.726241 -330.13199 0 453200 -330.13199 -330.13199 0.40644436 0.36235443 0.50408441 0.35289424 -330.13199 0 453300 -330.13199 -330.13199 -0.001196837 0.019113928 -0.010465936 -0.012238503 -330.13199 0 453400 -330.13199 -330.13199 6.1134029e-05 0.00052513226 -0.0005282367 0.00018650652 -330.13199 0 453500 -330.13199 -330.13199 -1.6479918e-06 -8.7648346e-06 -1.4328359e-05 1.8149218e-05 -330.13199 0 453521 -330.13199 -330.13199 8.4444331e-07 2.6874296e-06 1.9765448e-06 -2.1306444e-06 -330.13199 0 Loop time of 0.466763 on 1 procs for 623 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.126162294 -330.131987172 -330.131987172 Force two-norm initial, final = 1.14492 4.955e-09 Force max component initial, final = 1.09858 3.33104e-09 Final line search alpha, max atom move = 1 3.33104e-09 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37478 | 0.37478 | 0.37478 | 0.0 | 80.29 Neigh | 0.03376 | 0.03376 | 0.03376 | 0.0 | 7.23 Comm | 0.015133 | 0.015133 | 0.015133 | 0.0 | 3.24 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00055003 | 0.00055003 | 0.00055003 | 0.0 | 0.12 Other | | 0.04244 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 Neighbor list builds = 96 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 453521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453521 -330.19478 -330.19478 -293.94261 76.026556 -74.127965 -883.72642 -330.19478 0 453600 -330.20088 -330.20088 2.0158298 -2.1870735 21.206854 -12.972291 -330.20088 0 453700 -330.20094 -330.20094 8.9269296 10.440545 2.4861551 13.854088 -330.20094 0 453800 -330.20094 -330.20094 -0.098300718 0.16566669 0.35590899 -0.81647783 -330.20094 0 453900 -330.20094 -330.20094 -0.016743274 0.03569296 -0.036978343 -0.048944437 -330.20094 0 454000 -330.20094 -330.20094 -0.034546444 -0.032505074 -0.022112814 -0.049021445 -330.20094 0 454100 -330.20094 -330.20094 -0.0014414243 -0.0051749839 -0.0068038335 0.0076545445 -330.20094 0 454200 -330.20094 -330.20094 -0.00020852515 -0.00021469565 -0.00026005319 -0.00015082661 -330.20094 0 454300 -330.20094 -330.20094 1.3022072e-08 -8.002141e-08 1.1279561e-07 6.2920138e-09 -330.20094 0 454317 -330.20094 -330.20094 6.7146217e-09 5.2242914e-09 5.8838142e-09 9.0357595e-09 -330.20094 0 Loop time of 0.587647 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 = -330.194782352 -330.20094329 -330.20094329 Force two-norm initial, final = 1.1439 1.9071e-11 Force max component initial, final = 1.09561 1.12048e-11 Final line search alpha, max atom move = 1 1.12048e-11 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4809 | 0.4809 | 0.4809 | 0.0 | 81.84 Neigh | 0.032205 | 0.032205 | 0.032205 | 0.0 | 5.48 Comm | 0.019007 | 0.019007 | 0.019007 | 0.0 | 3.23 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.03 Modify | 0.00071144 | 0.00071144 | 0.00071144 | 0.0 | 0.12 Other | | 0.05466 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 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 : 454317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454317 -330.25913 -330.25913 -273.7446 66.287252 -66.339827 -821.18121 -330.25913 0 454400 -330.26481 -330.26481 1.3165512 -6.9327239 -4.242396 15.124773 -330.26481 0 454500 -330.26489 -330.26489 -0.14895277 -0.32592712 -0.39249491 0.27156371 -330.26489 0 454600 -330.26489 -330.26489 0.32608775 0.459888 0.29195739 0.22641786 -330.26489 0 454700 -330.26489 -330.26489 0.8784543 0.48453905 1.3582335 0.79259036 -330.26489 0 454800 -330.26489 -330.26489 0.0039705959 0.038805779 0.0011594679 -0.028053459 -330.26489 0 454900 -330.26489 -330.26489 0.0017495365 -0.0083190942 0.0015471985 0.012020505 -330.26489 0 455000 -330.26489 -330.26489 0.00038715349 -0.0045972261 0.0056327065 0.00012598003 -330.26489 0 455100 -330.26489 -330.26489 7.3420645e-09 3.7233114e-07 -2.8748906e-09 -3.4743006e-07 -330.26489 0 455200 -330.26489 -330.26489 7.7830387e-08 -1.2369305e-07 1.0608069e-08 3.4657614e-07 -330.26489 0 455227 -330.26489 -330.26489 -8.2715952e-09 -4.8650298e-09 -7.4596482e-09 -1.2490108e-08 -330.26489 0 Loop time of 0.661937 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 = -330.259131607 -330.264889464 -330.264889464 Force two-norm initial, final = 1.06411 2.21993e-11 Force max component initial, final = 1.01782 1.54846e-11 Final line search alpha, max atom move = 1 1.54846e-11 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53363 | 0.53363 | 0.53363 | 0.0 | 80.62 Neigh | 0.045815 | 0.045815 | 0.045815 | 0.0 | 6.92 Comm | 0.021701 | 0.021701 | 0.021701 | 0.0 | 3.28 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.0007875 | 0.0007875 | 0.0007875 | 0.0 | 0.12 Other | | 0.05986 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 128 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 455227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455227 -330.312 -330.312 -233.22262 41.391905 -55.757473 -685.30229 -330.312 0 455300 -330.31639 -330.31639 -25.687613 -16.552847 -35.31511 -25.194882 -330.31639 0 455400 -330.31644 -330.31644 -0.17938046 -0.22024182 -0.0099006988 -0.30799885 -330.31644 0 455500 -330.31644 -330.31644 0.26514876 0.39113569 0.45239124 -0.048080637 -330.31644 0 455600 -330.31644 -330.31644 -0.38409315 -0.41361703 -0.35233495 -0.38632748 -330.31644 0 455700 -330.31644 -330.31644 -0.040711582 0.008679969 -0.16001915 0.02920443 -330.31644 0 455750 -330.31644 -330.31644 -0.00046011092 0.0055379842 -0.014095977 0.0071776597 -330.31644 0 Loop time of 0.376421 on 1 procs for 523 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.311997531 -330.316439144 -330.316439144 Force two-norm initial, final = 0.888471 2.10183e-05 Force max component initial, final = 0.849207 1.74644e-05 Final line search alpha, max atom move = 1 1.74644e-05 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30321 | 0.30321 | 0.30321 | 0.0 | 80.55 Neigh | 0.026556 | 0.026556 | 0.026556 | 0.0 | 7.05 Comm | 0.012223 | 0.012223 | 0.012223 | 0.0 | 3.25 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00041938 | 0.00041938 | 0.00041938 | 0.0 | 0.11 Other | | 0.03392 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 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 : 455750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455750 -330.34581 -330.34581 -157.74483 12.870294 -39.552154 -446.55264 -330.34581 0 455800 -330.34796 -330.34796 -9.3828589 -4.9816668 -11.976546 -11.190364 -330.34796 0 455900 -330.34803 -330.34803 -0.20427647 -0.39568842 -0.038418405 -0.17872258 -330.34803 0 456000 -330.34803 -330.34803 0.40582145 0.49004024 0.50743242 0.2199917 -330.34803 0 456100 -330.34803 -330.34803 0.44235737 -0.23860422 1.1161434 0.44953296 -330.34803 0 456200 -330.34803 -330.34803 0.012920595 -0.14799105 0.05179834 0.1349545 -330.34803 0 456300 -330.34803 -330.34803 0.021572794 0.010020977 0.012002008 0.042695395 -330.34803 0 456400 -330.34803 -330.34803 0.00019116791 0.012547484 -0.0069033104 -0.0050706696 -330.34803 0 456471 -330.34803 -330.34803 2.5421478e-05 -0.0006771031 0.00071785874 3.5508791e-05 -330.34803 0 Loop time of 0.543623 on 1 procs for 721 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 = -330.345814017 -330.348031209 -330.348031209 Force two-norm initial, final = 0.580195 1.26729e-06 Force max component initial, final = 0.553242 8.8925e-07 Final line search alpha, max atom move = 1 8.8925e-07 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44616 | 0.44616 | 0.44616 | 0.0 | 82.07 Neigh | 0.020943 | 0.020943 | 0.020943 | 0.0 | 3.85 Comm | 0.027195 | 0.027195 | 0.027195 | 0.0 | 5.00 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00060964 | 0.00060964 | 0.00060964 | 0.0 | 0.11 Other | | 0.04859 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 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 : 456471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 456471 -330.35459 -330.35459 -24.494134 4.9538879 -11.502107 -66.934183 -330.35459 0 456500 -330.35484 -330.35484 -11.411846 14.053233 -21.691866 -26.596906 -330.35484 0 456600 -330.35486 -330.35486 1.3743823 1.8939404 0.18098931 2.0482171 -330.35486 0 456700 -330.35486 -330.35486 -3.1215111 -3.5679326 -2.7274432 -3.0691575 -330.35486 0 456800 -330.35486 -330.35486 0.90035764 -0.22621669 -0.16141612 3.0887057 -330.35486 0 456900 -330.35486 -330.35486 0.021518178 -0.011575438 0.039572144 0.036557828 -330.35486 0 457000 -330.35486 -330.35486 0.0024457786 9.8356846e-05 0.0068444426 0.00039453642 -330.35486 0 457100 -330.35486 -330.35486 -1.3760972e-08 1.433369e-07 3.1548002e-06 -3.3394201e-06 -330.35486 0 457150 -330.35486 -330.35486 4.679083e-07 2.2270992e-07 3.5528423e-08 1.1454866e-06 -330.35486 0 Loop time of 0.464202 on 1 procs for 679 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.354592844 -330.354862549 -330.354862549 Force two-norm initial, final = 0.102107 1.93785e-09 Force max component initial, final = 0.0829133 1.41898e-09 Final line search alpha, max atom move = 1 1.41898e-09 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39111 | 0.39111 | 0.39111 | 0.0 | 84.25 Neigh | 0.014082 | 0.014082 | 0.014082 | 0.0 | 3.03 Comm | 0.014486 | 0.014486 | 0.014486 | 0.0 | 3.12 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.03 Modify | 0.00055146 | 0.00055146 | 0.00055146 | 0.0 | 0.12 Other | | 0.04385 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 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 : 457150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457150 -330.33476 -330.33476 169.54775 22.745361 33.148076 452.74981 -330.33476 0 457200 -330.33642 -330.33642 -3.8243608 -7.6866864 1.831252 -5.6176481 -330.33642 0 457300 -330.33646 -330.33646 5.1626838 -2.3717841 2.763081 15.096754 -330.33646 0 457400 -330.33646 -330.33646 -0.60441116 -0.064484527 -1.1238399 -0.62490902 -330.33646 0 457500 -330.33647 -330.33647 -0.31269583 -0.061462906 -0.44119711 -0.43542747 -330.33647 0 457600 -330.33647 -330.33647 -0.72981578 -0.76017203 -1.6012427 0.17196745 -330.33647 0 457700 -330.33647 -330.33647 -0.22624608 -0.34214077 -0.22509209 -0.1115054 -330.33647 0 457800 -330.33647 -330.33647 -0.040489469 -0.047981128 0.013864201 -0.087351481 -330.33647 0 457900 -330.33647 -330.33647 -0.0021594347 0.039030002 -0.020853043 -0.024655262 -330.33647 0 458000 -330.33647 -330.33647 0.0053284912 0.006491874 0.0039815987 0.005512001 -330.33647 0 458100 -330.33647 -330.33647 -1.2061579e-07 0.00059236476 -0.00039148741 -0.00020123919 -330.33647 0 458200 -330.33647 -330.33647 -3.9734306e-06 -2.1271402e-06 -4.9088549e-06 -4.8842967e-06 -330.33647 0 458293 -330.33647 -330.33647 -3.9935282e-08 -3.580247e-08 -3.0357034e-08 -5.3646341e-08 -330.33647 0 Loop time of 0.804282 on 1 procs for 1143 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.334757299 -330.336465848 -330.336465848 Force two-norm initial, final = 0.586649 8.84862e-11 Force max component initial, final = 0.560818 6.64436e-11 Final line search alpha, max atom move = 1 6.64436e-11 Iterations, force evaluations = 1143 2286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67982 | 0.67982 | 0.67982 | 0.0 | 84.53 Neigh | 0.020992 | 0.020992 | 0.020992 | 0.0 | 2.61 Comm | 0.025054 | 0.025054 | 0.025054 | 0.0 | 3.12 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.02 Modify | 0.00092554 | 0.00092554 | 0.00092554 | 0.0 | 0.12 Other | | 0.0773 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14762 ave 14762 max 14762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14762 Ave neighs/atom = 127.259 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 458293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458293 -330.29182 -330.29182 271.87766 -11.036234 63.194518 763.47471 -330.29182 0 458300 -330.29483 -330.29483 -22.998652 -11.343836 28.949822 -86.601941 -330.29483 0 458400 -330.29611 -330.29611 -2.2076241 2.5175657 -7.0434758 -2.0969623 -330.29611 0 458500 -330.29612 -330.29612 0.46613744 0.50022597 0.52461559 0.37357078 -330.29612 0 458600 -330.29612 -330.29612 1.5651178 3.5116946 0.8685699 0.31508896 -330.29612 0 458700 -330.29612 -330.29612 -0.0092694908 -0.085327768 0.010488196 0.0470311 -330.29612 0 458800 -330.29612 -330.29612 -0.34878252 -0.50630868 -0.20205528 -0.33798359 -330.29612 0 458900 -330.29612 -330.29612 -0.11831521 -0.19169327 -0.065552237 -0.097700132 -330.29612 0 459000 -330.29612 -330.29612 -6.0514401e-05 -0.0029815908 0.0033254182 -0.00052537066 -330.29612 0 459100 -330.29612 -330.29612 -0.00024037124 0.00074238271 -0.00091140109 -0.00055209534 -330.29612 0 459200 -330.29612 -330.29612 -4.3325661e-06 -5.2376681e-06 -1.8870344e-06 -5.8729957e-06 -330.29612 0 459254 -330.29612 -330.29612 -3.7262673e-07 -4.9429749e-07 -3.0285099e-07 -3.2073172e-07 -330.29612 0 Loop time of 0.66067 on 1 procs for 961 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 = -330.291819054 -330.296116639 -330.296116639 Force two-norm initial, final = 0.987603 8.23073e-10 Force max component initial, final = 0.945834 6.12611e-10 Final line search alpha, max atom move = 1 6.12611e-10 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55655 | 0.55655 | 0.55655 | 0.0 | 84.24 Neigh | 0.019935 | 0.019935 | 0.019935 | 0.0 | 3.02 Comm | 0.020606 | 0.020606 | 0.020606 | 0.0 | 3.12 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.00078011 | 0.00078011 | 0.00078011 | 0.0 | 0.12 Other | | 0.06265 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 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 : 459254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 459254 -330.23463 -330.23463 313.13988 -55.557111 81.764873 913.21187 -330.23463 0 459300 -330.2403 -330.2403 -33.114945 -60.221967 15.689454 -54.812322 -330.2403 0 459400 -330.24048 -330.24048 -1.0470147 -2.4021708 -0.98060645 0.2417332 -330.24048 0 459500 -330.24048 -330.24048 -1.0801149 0.12581233 -1.4769831 -1.8891739 -330.24048 0 459600 -330.24048 -330.24048 -1.0614345 -1.9299852 -1.0016145 -0.25270382 -330.24048 0 459700 -330.24048 -330.24048 0.13691564 0.14280817 0.10340512 0.16453362 -330.24048 0 459800 -330.24048 -330.24048 -0.003282318 -0.0075833937 -0.0025534654 0.00028990522 -330.24048 0 459900 -330.24048 -330.24048 -0.00032964505 -0.00024575622 -0.00017099054 -0.00057218839 -330.24048 0 460000 -330.24048 -330.24048 9.3274446e-09 -3.2285654e-06 -9.4616058e-07 4.2027083e-06 -330.24048 0 460100 -330.24048 -330.24048 -4.1100181e-09 -9.5199421e-09 1.0054626e-08 -1.2864739e-08 -330.24048 0 460124 -330.24048 -330.24048 7.018238e-10 5.7170892e-10 1.7920485e-09 -2.5828604e-10 -330.24048 0 Loop time of 0.62564 on 1 procs for 870 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.234631644 -330.24048471 -330.24048471 Force two-norm initial, final = 1.18383 4.76449e-12 Force max component initial, final = 1.13155 2.2209e-12 Final line search alpha, max atom move = 1 2.2209e-12 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51031 | 0.51031 | 0.51031 | 0.0 | 81.57 Neigh | 0.035978 | 0.035978 | 0.035978 | 0.0 | 5.75 Comm | 0.020095 | 0.020095 | 0.020095 | 0.0 | 3.21 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.03 Modify | 0.00074959 | 0.00074959 | 0.00074959 | 0.0 | 0.12 Other | | 0.0583 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 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 : 460124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 460124 -330.17028 -330.17028 324.84632 -86.348004 92.931947 967.95501 -330.17028 0 460200 -330.17654 -330.17654 2.1546248 2.125989 9.0777831 -4.7398977 -330.17654 0 460300 -330.17661 -330.17661 -0.65438604 -1.6766529 -6.8732045 6.5866992 -330.17661 0 460400 -330.17662 -330.17662 0.0077913773 -0.12065095 -0.040703866 0.18472895 -330.17662 0 460500 -330.17662 -330.17662 -0.012717298 -0.0072583368 0.018367045 -0.049260604 -330.17662 0 460600 -330.17662 -330.17662 -0.0022201393 0.00096007134 -0.01650908 0.008888591 -330.17662 0 460700 -330.17662 -330.17662 -0.0017479935 0.0052696255 -0.00023066045 -0.010282945 -330.17662 0 460800 -330.17662 -330.17662 -0.0012696923 -0.0022770522 -0.00037293399 -0.0011590906 -330.17662 0 460900 -330.17662 -330.17662 1.4046889e-06 1.3588532e-06 1.4248623e-06 1.4303513e-06 -330.17662 0 460989 -330.17662 -330.17662 2.9642281e-08 1.2562408e-08 5.8608657e-08 1.7755778e-08 -330.17662 0 Loop time of 0.619824 on 1 procs for 865 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.170276016 -330.17661633 -330.17661633 Force two-norm initial, final = 1.25747 7.91476e-11 Force max component initial, final = 1.19964 7.26498e-11 Final line search alpha, max atom move = 1 7.26498e-11 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50173 | 0.50173 | 0.50173 | 0.0 | 80.95 Neigh | 0.040995 | 0.040995 | 0.040995 | 0.0 | 6.61 Comm | 0.020214 | 0.020214 | 0.020214 | 0.0 | 3.26 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00071049 | 0.00071049 | 0.00071049 | 0.0 | 0.11 Other | | 0.05604 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 121 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 : 460989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 460989 -330.13407 -330.13407 191.16128 53.06798 -6.1561745 526.57202 -330.13407 0 461000 -330.13576 -330.13576 -92.947103 -67.489357 -123.63569 -87.716262 -330.13576 0 461100 -330.13597 -330.13597 -2.1967615 -0.80378884 -2.5914317 -3.1950639 -330.13597 0 461200 -330.13597 -330.13597 0.63167424 0.3661321 0.3818571 1.1470335 -330.13597 0 461300 -330.13597 -330.13597 0.065474948 0.077387429 0.0014689593 0.11756846 -330.13597 0 461400 -330.13597 -330.13597 -0.00010743133 -4.2610338e-05 -0.0001756749 -0.00010400875 -330.13597 0 461500 -330.13597 -330.13597 -1.5581341e-07 -9.8630664e-08 -1.9670907e-07 -1.721005e-07 -330.13597 0 461600 -330.13597 -330.13597 1.0184714e-09 3.2822607e-09 -8.2146485e-10 5.9461841e-10 -330.13597 0 461614 -330.13597 -330.13597 2.2872713e-09 5.5432927e-09 -1.1718982e-09 2.4904193e-09 -330.13597 0 Loop time of 0.428309 on 1 procs for 625 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.134065867 -330.135974226 -330.135974226 Force two-norm initial, final = 0.68195 9.59663e-12 Force max component initial, final = 0.652757 6.87281e-12 Final line search alpha, max atom move = 1 6.87281e-12 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35123 | 0.35123 | 0.35123 | 0.0 | 82.00 Neigh | 0.024059 | 0.024059 | 0.024059 | 0.0 | 5.62 Comm | 0.013682 | 0.013682 | 0.013682 | 0.0 | 3.19 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.00049806 | 0.00049806 | 0.00049806 | 0.0 | 0.12 Other | | 0.03873 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 73 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 : 461614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461614 -330.06053 -330.06053 333.24762 -87.150418 81.687797 1005.2055 -330.06053 0 461700 -330.06696 -330.06696 -44.275522 -41.135642 -65.51548 -26.175445 -330.06696 0 461800 -330.06701 -330.06701 0.84654923 0.64027742 0.021612009 1.8777583 -330.06701 0 461900 -330.06701 -330.06701 0.54121787 0.11081624 0.21954689 1.2932905 -330.06701 0 462000 -330.06701 -330.06701 -0.032163836 0.017424075 -0.10284423 -0.011071349 -330.06701 0 462100 -330.06701 -330.06701 0.026915717 0.029207373 0.01255888 0.0389809 -330.06701 0 462200 -330.06701 -330.06701 0.00095997304 -0.0012824221 0.0040802491 8.2092087e-05 -330.06701 0 462300 -330.06701 -330.06701 5.3043625e-05 5.1676063e-05 8.6586276e-05 2.0868536e-05 -330.06701 0 462400 -330.06701 -330.06701 6.5054713e-07 1.4464436e-06 9.8996146e-07 -4.8476363e-07 -330.06701 0 462412 -330.06701 -330.06701 4.0212391e-08 4.4513787e-08 1.4263822e-07 -6.6514831e-08 -330.06701 0 Loop time of 0.55692 on 1 procs for 798 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.060530033 -330.067010965 -330.067010965 Force two-norm initial, final = 1.30238 3.00757e-10 Force max component initial, final = 1.24627 1.76881e-10 Final line search alpha, max atom move = 1 1.76881e-10 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45808 | 0.45808 | 0.45808 | 0.0 | 82.25 Neigh | 0.029846 | 0.029846 | 0.029846 | 0.0 | 5.36 Comm | 0.017715 | 0.017715 | 0.017715 | 0.0 | 3.18 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00064468 | 0.00064468 | 0.00064468 | 0.0 | 0.12 Other | | 0.05051 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 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 : 462412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 462412 -329.99689 -329.99689 316.31161 -74.375841 84.967545 938.34312 -329.99689 0 462500 -330.00236 -330.00236 2.5261806 -0.18052959 6.2997056 1.4593657 -330.00236 0 462600 -330.00239 -330.00239 0.32658673 -0.045283325 0.47092192 0.5541216 -330.00239 0 462700 -330.00239 -330.00239 -0.82316149 0.41587214 -1.4459108 -1.4394458 -330.00239 0 462800 -330.00239 -330.00239 -0.08987336 0.11900509 0.31711343 -0.70573861 -330.00239 0 462900 -330.00239 -330.00239 0.00050329752 0.00033554604 0.00056374592 0.0006106006 -330.00239 0 463000 -330.00239 -330.00239 3.364155e-07 -4.6571842e-06 3.2060408e-06 2.4603899e-06 -330.00239 0 463100 -330.00239 -330.00239 -1.8435808e-09 -1.0954918e-07 -1.7317109e-07 2.7718952e-07 -330.00239 0 463177 -330.00239 -330.00239 9.6437557e-11 -4.4962183e-09 3.8085661e-09 9.7696484e-10 -330.00239 0 Loop time of 0.560794 on 1 procs for 765 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 = -329.996888731 -330.002391364 -330.002391364 Force two-norm initial, final = 1.21491 8.02444e-12 Force max component initial, final = 1.16366 5.57823e-12 Final line search alpha, max atom move = 1 5.57823e-12 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46746 | 0.46746 | 0.46746 | 0.0 | 83.36 Neigh | 0.021426 | 0.021426 | 0.021426 | 0.0 | 3.82 Comm | 0.017838 | 0.017838 | 0.017838 | 0.0 | 3.18 Output | 0.00011444 | 0.00011444 | 0.00011444 | 0.0 | 0.02 Modify | 0.00071454 | 0.00071454 | 0.00071454 | 0.0 | 0.13 Other | | 0.05324 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 61 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 : 463177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 463177 -329.94102 -329.94102 287.11952 -57.000211 82.750534 835.60824 -329.94102 0 463200 -329.94507 -329.94507 -5.7207784 -5.9700669 1.2599049 -12.452173 -329.94507 0 463300 -329.94529 -329.94529 2.1169841 1.3851022 0.48073536 4.4851147 -329.94529 0 463400 -329.9453 -329.9453 0.62019305 0.78877672 1.7819667 -0.71016425 -329.9453 0 463500 -329.9453 -329.9453 0.98425773 0.8193197 -0.19178477 2.3252383 -329.9453 0 463600 -329.9453 -329.9453 -0.42745498 -0.48550237 -0.075811926 -0.72105064 -329.9453 0 463700 -329.9453 -329.9453 -0.0085820381 -0.069531449 0.029134083 0.014651252 -329.9453 0 463800 -329.9453 -329.9453 -0.00069841749 -0.0014912147 -0.00069899946 9.4961728e-05 -329.9453 0 463900 -329.9453 -329.9453 -6.2951448e-08 8.7341632e-07 -9.2844406e-07 -1.338266e-07 -329.9453 0 463980 -329.9453 -329.9453 1.6930999e-08 8.1292517e-09 4.9588867e-09 3.7704858e-08 -329.9453 0 Loop time of 0.575782 on 1 procs for 803 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.941022827 -329.945298454 -329.945298454 Force two-norm initial, final = 1.08097 6.81639e-11 Force max component initial, final = 1.03651 4.67645e-11 Final line search alpha, max atom move = 1 4.67645e-11 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4813 | 0.4813 | 0.4813 | 0.0 | 83.59 Neigh | 0.020876 | 0.020876 | 0.020876 | 0.0 | 3.63 Comm | 0.018156 | 0.018156 | 0.018156 | 0.0 | 3.15 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00067711 | 0.00067711 | 0.00067711 | 0.0 | 0.12 Other | | 0.05464 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14713 ave 14713 max 14713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14713 Ave neighs/atom = 126.836 Neighbor list builds = 63 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 : 463980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 463980 -329.89444 -329.89444 242.46375 -48.820637 72.48016 703.73173 -329.89444 0 464000 -329.89718 -329.89718 -20.809686 -5.8793924 -75.869428 19.319762 -329.89718 0 464100 -329.89743 -329.89743 16.950938 17.732849 9.9612927 23.158672 -329.89743 0 464200 -329.89743 -329.89743 -0.060101361 -0.062228434 0.16627587 -0.28435152 -329.89743 0 464300 -329.89743 -329.89743 -0.1586912 -0.034607235 -0.04927895 -0.39218742 -329.89743 0 464400 -329.89743 -329.89743 -0.00047401476 0.054786875 -0.037503456 -0.018705463 -329.89743 0 464500 -329.89743 -329.89743 0.0039226429 0.0033787772 0.0046860589 0.0037030927 -329.89743 0 464600 -329.89743 -329.89743 -4.0486768e-05 -9.3879233e-05 0.00017236188 -0.00019994295 -329.89743 0 464700 -329.89743 -329.89743 -1.5821353e-06 -3.244897e-05 -2.7700319e-05 5.5402884e-05 -329.89743 0 464709 -329.89743 -329.89743 -2.9760857e-07 6.0478498e-09 4.0885192e-07 -1.3077255e-06 -329.89743 0 Loop time of 0.537703 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 = -329.89444381 -329.897429808 -329.897429808 Force two-norm initial, final = 0.910037 6.13622e-09 Force max component initial, final = 0.873125 1.62674e-09 Final line search alpha, max atom move = 1 1.62674e-09 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4436 | 0.4436 | 0.4436 | 0.0 | 82.50 Neigh | 0.025837 | 0.025837 | 0.025837 | 0.0 | 4.81 Comm | 0.017097 | 0.017097 | 0.017097 | 0.0 | 3.18 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.03 Modify | 0.00062418 | 0.00062418 | 0.00062418 | 0.0 | 0.12 Other | | 0.05039 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 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 : 464709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464709 -329.8576 -329.8576 190.77538 -39.52629 56.849877 555.00254 -329.8576 0 464800 -329.85942 -329.85942 0.53351957 12.790091 5.1888683 -16.3784 -329.85942 0 464900 -329.85943 -329.85943 -1.2394256 0.37242268 -2.9385923 -1.1521072 -329.85943 0 465000 -329.85943 -329.85943 -0.36188304 -0.59095078 0.015750913 -0.51044925 -329.85943 0 465100 -329.85943 -329.85943 -0.092697838 -0.07526744 -0.1097199 -0.09310617 -329.85943 0 465200 -329.85943 -329.85943 -0.00077280355 -0.00055497458 -0.00047154691 -0.0012918892 -329.85943 0 465300 -329.85943 -329.85943 7.2588443e-08 5.9443396e-06 -6.1369185e-06 4.1034424e-07 -329.85943 0 465400 -329.85943 -329.85943 -2.140117e-07 -9.967961e-08 -3.0481285e-07 -2.3754264e-07 -329.85943 0 465410 -329.85943 -329.85943 -3.5592464e-09 -7.3675923e-09 -7.1395155e-09 3.8293687e-09 -329.85943 0 Loop time of 0.510721 on 1 procs for 701 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.857595759 -329.859432937 -329.859432937 Force two-norm initial, final = 0.717203 3.7039e-11 Force max component initial, final = 0.688734 1.14038e-11 Final line search alpha, max atom move = 1 1.14038e-11 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41293 | 0.41293 | 0.41293 | 0.0 | 80.85 Neigh | 0.034823 | 0.034823 | 0.034823 | 0.0 | 6.82 Comm | 0.016454 | 0.016454 | 0.016454 | 0.0 | 3.22 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.02 Modify | 0.00062203 | 0.00062203 | 0.00062203 | 0.0 | 0.12 Other | | 0.04577 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 Neighbor list builds = 92 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 465410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 465410 -329.83085 -329.83085 141.47968 -15.860723 40.196353 400.10341 -329.83085 0 465500 -329.8318 -329.8318 2.6342014 1.740362 10.08211 -3.9198679 -329.8318 0 465600 -329.8318 -329.8318 -0.013687577 0.342272 -0.04294927 -0.34038546 -329.8318 0 465700 -329.8318 -329.8318 -0.02727023 -0.01655154 -0.01562378 -0.04963537 -329.8318 0 465800 -329.8318 -329.8318 4.1271317e-05 0.0025138317 0.002337223 -0.0047272408 -329.8318 0 465820 -329.8318 -329.8318 -2.0680758e-06 -0.00012116895 -0.00013386202 0.00024882674 -329.8318 0 Loop time of 0.306136 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 = -329.830852877 -329.831802237 -329.831802237 Force two-norm initial, final = 0.515739 3.98542e-07 Force max component initial, final = 0.496591 3.08821e-07 Final line search alpha, max atom move = 1 3.08821e-07 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24679 | 0.24679 | 0.24679 | 0.0 | 80.62 Neigh | 0.020909 | 0.020909 | 0.020909 | 0.0 | 6.83 Comm | 0.0099449 | 0.0099449 | 0.0099449 | 0.0 | 3.25 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.02 Modify | 0.00034046 | 0.00034046 | 0.00034046 | 0.0 | 0.11 Other | | 0.02808 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 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 : 465820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 465820 -329.81495 -329.81495 90.535526 7.9347816 24.001261 239.67054 -329.81495 0 465900 -329.81529 -329.81529 -0.92315333 4.8654553 0.88269365 -8.517609 -329.81529 0 466000 -329.81529 -329.81529 -0.0065199234 -0.0041580122 0.037056732 -0.05245849 -329.81529 0 466100 -329.81529 -329.81529 -0.040405391 0.0052196527 0.033082175 -0.159518 -329.81529 0 466124 -329.81529 -329.81529 0.018619859 0.031457394 0.025091448 -0.00068926595 -329.81529 0 Loop time of 0.218533 on 1 procs for 304 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 = -329.814947821 -329.815290721 -329.815290721 Force two-norm initial, final = 0.308688 5.54757e-05 Force max component initial, final = 0.297505 3.90517e-05 Final line search alpha, max atom move = 1 3.90517e-05 Iterations, force evaluations = 304 608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17359 | 0.17359 | 0.17359 | 0.0 | 79.43 Neigh | 0.018545 | 0.018545 | 0.018545 | 0.0 | 8.49 Comm | 0.0072026 | 0.0072026 | 0.0072026 | 0.0 | 3.30 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.02 Modify | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.11 Other | | 0.01891 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 466124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466124 -329.81051 -329.81051 28.576756 6.9252368 7.8307068 70.974324 -329.81051 0 466200 -329.81054 -329.81054 -1.2258523 -0.69010167 0.11354929 -3.1010045 -329.81054 0 466300 -329.81054 -329.81054 -0.51342713 -0.11948689 -0.30771358 -1.1130809 -329.81054 0 466400 -329.81054 -329.81054 -0.98740747 -0.064676451 -0.32349218 -2.5740538 -329.81054 0 466500 -329.81055 -329.81055 0.0046587043 0.0097400448 0.10801872 -0.10378266 -329.81055 0 466600 -329.81055 -329.81055 -0.0014339417 -0.0064307645 -0.00045665121 0.0025855906 -329.81055 0 466700 -329.81055 -329.81055 -0.00081245117 -0.00088499528 -0.00089175374 -0.00066060448 -329.81055 0 466800 -329.81055 -329.81055 -1.0810369e-06 1.1469043e-06 4.6714223e-06 -9.0614373e-06 -329.81055 0 466900 -329.81055 -329.81055 1.1312952e-07 5.5287813e-07 -2.1034742e-07 -3.1421395e-09 -329.81055 0 466907 -329.81055 -329.81055 -1.8795609e-08 -2.2549573e-07 -9.6228445e-08 2.6533734e-07 -329.81055 0 Loop time of 0.536226 on 1 procs for 783 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.810505577 -329.810545129 -329.810545129 Force two-norm initial, final = 0.0925215 4.49474e-10 Force max component initial, final = 0.0881083 3.29392e-10 Final line search alpha, max atom move = 1 3.29392e-10 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46195 | 0.46195 | 0.46195 | 0.0 | 86.15 Neigh | 0.0064073 | 0.0064073 | 0.0064073 | 0.0 | 1.19 Comm | 0.016163 | 0.016163 | 0.016163 | 0.0 | 3.01 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00067687 | 0.00067687 | 0.00067687 | 0.0 | 0.13 Other | | 0.0509 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 466907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466907 -329.8176 -329.8176 -38.146003 -7.5943061 -8.4438375 -98.399867 -329.8176 0 467000 -329.81769 -329.81769 -0.23447217 0.65486527 -0.54778577 -0.81049602 -329.81769 0 467100 -329.81769 -329.81769 0.012274417 0.046569853 -0.013046371 0.0032997683 -329.81769 0 467200 -329.81769 -329.81769 0.014953867 -0.021914073 0.022418265 0.044357409 -329.81769 0 467300 -329.81769 -329.81769 0.0044047047 0.0044548046 0.0060238875 0.0027354219 -329.81769 0 467400 -329.81769 -329.81769 8.3634708e-07 -3.5129003e-05 -1.8198206e-05 5.583625e-05 -329.81769 0 467500 -329.81769 -329.81769 -1.6738974e-07 -1.8054591e-07 5.3761177e-09 -3.2699944e-07 -329.81769 0 467527 -329.81769 -329.81769 6.6194951e-08 2.3850169e-08 8.0327476e-08 9.4407209e-08 -329.81769 0 Loop time of 0.434581 on 1 procs for 620 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.817604549 -329.817688261 -329.817688261 Force two-norm initial, final = 0.128902 1.57061e-10 Force max component initial, final = 0.122158 1.17201e-10 Final line search alpha, max atom move = 1 1.17201e-10 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37537 | 0.37537 | 0.37537 | 0.0 | 86.38 Neigh | 0.0038562 | 0.0038562 | 0.0038562 | 0.0 | 0.89 Comm | 0.012791 | 0.012791 | 0.012791 | 0.0 | 2.94 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00053406 | 0.00053406 | 0.00053406 | 0.0 | 0.12 Other | | 0.04193 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 467527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 467527 -329.83581 -329.83581 -94.098135 -1.8086457 -24.146256 -256.3395 -329.83581 0 467600 -329.83625 -329.83625 -14.32995 -17.109335 -23.63437 -2.2461433 -329.83625 0 467700 -329.83626 -329.83626 0.24495082 -0.88918387 0.036778425 1.5872579 -329.83626 0 467800 -329.83626 -329.83626 -0.041295319 -0.35078621 0.33954096 -0.11264072 -329.83626 0 467900 -329.83626 -329.83626 -0.023544781 -0.027275829 -0.023405558 -0.019952957 -329.83626 0 468000 -329.83626 -329.83626 2.6616702e-05 5.1285522e-05 -2.9421511e-06 3.1506735e-05 -329.83626 0 468100 -329.83626 -329.83626 3.7260325e-07 8.8767225e-07 -8.3016676e-08 3.1315417e-07 -329.83626 0 468200 -329.83626 -329.83626 -9.5031007e-09 -5.6695007e-08 -4.499154e-08 7.3177245e-08 -329.83626 0 468249 -329.83626 -329.83626 -6.6005381e-10 4.349457e-09 -3.3284209e-08 2.695459e-08 -329.83626 0 Loop time of 0.535625 on 1 procs for 722 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.835805148 -329.836257438 -329.836257438 Force two-norm initial, final = 0.33151 6.10987e-11 Force max component initial, final = 0.31822 4.13153e-11 Final line search alpha, max atom move = 1 4.13153e-11 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45454 | 0.45454 | 0.45454 | 0.0 | 84.86 Neigh | 0.012562 | 0.012562 | 0.012562 | 0.0 | 2.35 Comm | 0.016232 | 0.016232 | 0.016232 | 0.0 | 3.03 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.02 Modify | 0.00062966 | 0.00062966 | 0.00062966 | 0.0 | 0.12 Other | | 0.05154 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 468249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468249 -329.86435 -329.86435 -140.65897 20.775568 -39.7604 -402.99207 -329.86435 0 468300 -329.86542 -329.86542 -10.00599 -6.989686 -29.370168 6.3418835 -329.86542 0 468400 -329.86544 -329.86544 1.9467261 1.7215009 2.3284129 1.7902644 -329.86544 0 468500 -329.86544 -329.86544 -0.013015057 0.035045769 -0.043756518 -0.030334423 -329.86544 0 468600 -329.86544 -329.86544 -0.0050279731 -0.0087344603 -0.0088497813 0.0025003223 -329.86544 0 468700 -329.86544 -329.86544 -1.4452458e-05 -6.0955361e-05 -8.3347376e-05 0.00010094536 -329.86544 0 468786 -329.86544 -329.86544 1.0482082e-06 1.0076876e-06 1.1230861e-06 1.0138508e-06 -329.86544 0 Loop time of 0.405628 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 = -329.864348363 -329.865442448 -329.865442448 Force two-norm initial, final = 0.521058 2.28366e-09 Force max component initial, final = 0.500232 1.39391e-09 Final line search alpha, max atom move = 1 1.39391e-09 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33544 | 0.33544 | 0.33544 | 0.0 | 82.70 Neigh | 0.018968 | 0.018968 | 0.018968 | 0.0 | 4.68 Comm | 0.012679 | 0.012679 | 0.012679 | 0.0 | 3.13 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00047302 | 0.00047302 | 0.00047302 | 0.0 | 0.12 Other | | 0.03799 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 53 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 : 468786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468786 -329.90265 -329.90265 -188.86585 34.109124 -55.438714 -545.26797 -329.90265 0 468800 -329.90445 -329.90445 15.504079 19.200991 -32.08917 59.400415 -329.90445 0 468900 -329.90465 -329.90465 8.9452817 18.18191 22.01869 -13.364755 -329.90465 0 469000 -329.90466 -329.90466 -0.94167124 -1.1719213 -1.5154766 -0.13761575 -329.90466 0 469100 -329.90466 -329.90466 -0.72848018 -1.6146445 -1.246064 0.67526796 -329.90466 0 469200 -329.90466 -329.90466 0.00025139606 -0.0062175538 -0.0021374401 0.0091091821 -329.90466 0 469278 -329.90466 -329.90466 -3.6535493e-05 -0.00023919391 0.00054275795 -0.00041317052 -329.90466 0 Loop time of 0.348968 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 = -329.902647863 -329.904657894 -329.904657894 Force two-norm initial, final = 0.704948 1.41841e-06 Force max component initial, final = 0.676753 6.73531e-07 Final line search alpha, max atom move = 1 6.73531e-07 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2839 | 0.2839 | 0.2839 | 0.0 | 81.36 Neigh | 0.022694 | 0.022694 | 0.022694 | 0.0 | 6.50 Comm | 0.011091 | 0.011091 | 0.011091 | 0.0 | 3.18 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.00040603 | 0.00040603 | 0.00040603 | 0.0 | 0.12 Other | | 0.03079 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 70 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 : 469278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469278 -329.95058 -329.95058 -239.17801 33.43289 -68.904341 -682.06259 -329.95058 0 469300 -329.95347 -329.95347 -69.691831 -7.6219797 -125.26318 -76.190336 -329.95347 0 469400 -329.95376 -329.95376 -16.968127 -11.69165 -30.726145 -8.4865873 -329.95376 0 469500 -329.95376 -329.95376 -0.54138068 -0.8751854 -0.15029267 -0.59866395 -329.95376 0 469600 -329.95376 -329.95376 -1.9927194 -0.3644087 -3.6948117 -1.9189377 -329.95376 0 469700 -329.95377 -329.95377 -0.19758329 -0.20753841 -0.11524937 -0.26996209 -329.95377 0 469797 -329.95377 -329.95377 0.051507017 0.040360562 0.090828247 0.023332241 -329.95377 0 Loop time of 0.393697 on 1 procs for 519 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.950582589 -329.95376583 -329.95376583 Force two-norm initial, final = 0.880516 0.000145702 Force max component initial, final = 0.846391 0.000112688 Final line search alpha, max atom move = 1 0.000112688 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31016 | 0.31016 | 0.31016 | 0.0 | 78.78 Neigh | 0.035563 | 0.035563 | 0.035563 | 0.0 | 9.03 Comm | 0.013001 | 0.013001 | 0.013001 | 0.0 | 3.30 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.03 Modify | 0.000453 | 0.000453 | 0.000453 | 0.0 | 0.12 Other | | 0.03442 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 103 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 : 469797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469797 -330.00793 -330.00793 -279.25677 37.756006 -75.683361 -799.84296 -330.00793 0 469800 -330.00852 -330.00852 303.20832 45.686169 196.75851 667.18028 -330.00852 0 469900 -330.01237 -330.01237 -0.0539433 0.21255871 1.5754143 -1.9498029 -330.01237 0 470000 -330.0124 -330.0124 2.7472294 2.9714264 2.1030511 3.1672107 -330.0124 0 470100 -330.0124 -330.0124 0.039158211 0.26547505 0.22926319 -0.3772636 -330.0124 0 470182 -330.0124 -330.0124 0.0007899039 0.010283729 0.0066061147 -0.014520132 -330.0124 0 Loop time of 0.296361 on 1 procs for 385 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.007932195 -330.012396939 -330.012396939 Force two-norm initial, final = 1.03148 4.72191e-05 Force max component initial, final = 0.992334 1.80169e-05 Final line search alpha, max atom move = 1 1.80169e-05 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22626 | 0.22626 | 0.22626 | 0.0 | 76.35 Neigh | 0.035307 | 0.035307 | 0.035307 | 0.0 | 11.91 Comm | 0.0099797 | 0.0099797 | 0.0099797 | 0.0 | 3.37 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.02 Modify | 0.000314 | 0.000314 | 0.000314 | 0.0 | 0.11 Other | | 0.02444 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 102 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 470182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 470182 -330.0733 -330.0733 -300.18712 54.820903 -74.766423 -880.61584 -330.0733 0 470200 -330.07827 -330.07827 28.572559 63.135856 -65.849225 88.431045 -330.07827 0 470300 -330.07889 -330.07889 3.4588592 3.0570409 3.7374468 3.5820898 -330.07889 0 470400 -330.07889 -330.07889 1.0275068 0.1936709 0.91232326 1.9765264 -330.07889 0 470500 -330.07889 -330.07889 0.23582431 0.31682923 -0.05286507 0.44350878 -330.07889 0 470600 -330.07889 -330.07889 0.04647104 -0.39361053 0.17268156 0.36034209 -330.07889 0 470700 -330.07889 -330.07889 -0.00017336016 -0.00054831186 -0.00059890289 0.00062713425 -330.07889 0 470800 -330.07889 -330.07889 5.7700595e-06 1.5553204e-05 -2.1205501e-06 3.8775249e-06 -330.07889 0 470872 -330.07889 -330.07889 1.0969522e-07 1.7569135e-07 2.109459e-07 -5.7551593e-08 -330.07889 0 Loop time of 0.487711 on 1 procs for 690 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.073304449 -330.078891191 -330.078891191 Force two-norm initial, final = 1.13586 4.73336e-10 Force max component initial, final = 1.09227 2.61581e-10 Final line search alpha, max atom move = 1 2.61581e-10 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40505 | 0.40505 | 0.40505 | 0.0 | 83.05 Neigh | 0.022946 | 0.022946 | 0.022946 | 0.0 | 4.70 Comm | 0.015096 | 0.015096 | 0.015096 | 0.0 | 3.10 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.00056243 | 0.00056243 | 0.00056243 | 0.0 | 0.12 Other | | 0.04395 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 470872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 470872 -330.14348 -330.14348 -303.65605 69.967474 -69.577486 -911.35813 -330.14348 0 470900 -330.14942 -330.14942 63.813641 -75.218791 195.58422 71.07549 -330.14942 0 471000 -330.14974 -330.14974 -4.7258531 4.9452295 -8.700094 -10.422695 -330.14974 0 471100 -330.14977 -330.14977 -4.7087109 -4.4657732 -8.0703624 -1.589997 -330.14977 0 471200 -330.14977 -330.14977 -2.8056134 -1.490998 -5.0897561 -1.8360862 -330.14977 0 471300 -330.14978 -330.14978 0.32136976 0.2982294 0.43555271 0.23032716 -330.14978 0 471400 -330.14978 -330.14978 0.32441263 0.51164355 0.16580881 0.29578555 -330.14978 0 471500 -330.14978 -330.14978 0.15337553 0.13658668 0.13853019 0.18500973 -330.14978 0 471600 -330.14978 -330.14978 -0.015417386 -2.6853209e-05 -0.027090196 -0.019135108 -330.14978 0 471700 -330.14978 -330.14978 -0.0039172549 -0.0042116079 -0.0027506703 -0.0047894863 -330.14978 0 471800 -330.14978 -330.14978 -2.9539872e-05 -3.1524661e-05 -0.00010821967 5.1124713e-05 -330.14978 0 471900 -330.14978 -330.14978 -4.8091528e-08 4.9037256e-07 -1.1125495e-06 4.7790235e-07 -330.14978 0 471969 -330.14978 -330.14978 2.7344805e-08 3.6076725e-08 3.96623e-08 6.2953889e-09 -330.14978 0 Loop time of 0.814469 on 1 procs for 1097 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.143479719 -330.149775778 -330.149775778 Force two-norm initial, final = 1.17712 7.0557e-11 Force max component initial, final = 1.1301 4.91704e-11 Final line search alpha, max atom move = 1 4.91704e-11 Iterations, force evaluations = 1097 2194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67116 | 0.67116 | 0.67116 | 0.0 | 82.40 Neigh | 0.042182 | 0.042182 | 0.042182 | 0.0 | 5.18 Comm | 0.025441 | 0.025441 | 0.025441 | 0.0 | 3.12 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.02 Modify | 0.000911 | 0.000911 | 0.000911 | 0.0 | 0.11 Other | | 0.07458 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 114 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 471969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471969 -330.21346 -330.21346 -293.5463 69.099933 -63.338527 -886.40031 -330.21346 0 472000 -330.21955 -330.21955 -30.179666 -12.201413 -69.195175 -9.1424106 -330.21955 0 472100 -330.21984 -330.21984 -7.4101681 -0.21432375 -10.925376 -11.090804 -330.21984 0 472200 -330.21984 -330.21984 0.3132395 -0.12493527 0.49079851 0.57385527 -330.21984 0 472300 -330.21984 -330.21984 -0.031916824 0.2413004 -0.022499891 -0.31455098 -330.21984 0 472400 -330.21984 -330.21984 -0.14023993 -0.010324196 -0.16034095 -0.25005465 -330.21984 0 472500 -330.21984 -330.21984 -0.28374135 -0.13890612 -0.31095649 -0.40136142 -330.21984 0 472600 -330.21984 -330.21984 -0.17111467 -0.1825162 -0.093604905 -0.23722289 -330.21984 0 472700 -330.21984 -330.21984 0.43414616 0.74364923 0.3685063 0.19028296 -330.21984 0 472800 -330.21984 -330.21984 -0.032204054 -0.027822057 -0.041358968 -0.027431135 -330.21984 0 472886 -330.21984 -330.21984 0.0036594211 0.0034035676 0.0059859523 0.0015887433 -330.21984 0 Loop time of 0.661246 on 1 procs for 917 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.213458994 -330.219844209 -330.219844209 Force two-norm initial, final = 1.14652 8.80667e-06 Force max component initial, final = 1.09887 7.41917e-06 Final line search alpha, max atom move = 1 7.41917e-06 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5539 | 0.5539 | 0.5539 | 0.0 | 83.77 Neigh | 0.025509 | 0.025509 | 0.025509 | 0.0 | 3.86 Comm | 0.020446 | 0.020446 | 0.020446 | 0.0 | 3.09 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00074339 | 0.00074339 | 0.00074339 | 0.0 | 0.11 Other | | 0.0605 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 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 : 472886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472886 -330.27675 -330.27675 -268.86547 49.166301 -56.319996 -799.44273 -330.27675 0 472900 -330.28178 -330.28178 10.40222 97.548698 -0.51573836 -65.8263 -330.28178 0 473000 -330.28239 -330.28239 11.429054 6.5248674 3.5738254 24.188468 -330.28239 0 473100 -330.28241 -330.28241 -1.4738202 -0.77189829 -2.843185 -0.80637741 -330.28241 0 473200 -330.28241 -330.28241 -0.90959886 -1.9224893 -0.6136444 -0.19266289 -330.28241 0 473300 -330.28241 -330.28241 0.23540624 0.34270439 0.18484824 0.17866609 -330.28241 0 473400 -330.28241 -330.28241 0.14536163 0.10556687 0.18212947 0.14838854 -330.28241 0 473500 -330.28241 -330.28241 0.03413541 0.018847386 0.058884724 0.02467412 -330.28241 0 473600 -330.28241 -330.28241 2.303178e-05 -0.0011904092 0.0010608786 0.00019862595 -330.28241 0 473700 -330.28241 -330.28241 1.019243e-05 9.1271765e-06 1.182351e-05 9.6266047e-06 -330.28241 0 473800 -330.28241 -330.28241 3.46987e-08 7.8241523e-08 -3.0713365e-08 5.6567943e-08 -330.28241 0 473838 -330.28241 -330.28241 1.0583564e-08 1.4183326e-08 8.4711156e-09 9.096251e-09 -330.28241 0 Loop time of 0.706194 on 1 procs for 952 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.276746282 -330.28241172 -330.28241172 Force two-norm initial, final = 1.03474 2.76642e-11 Force max component initial, final = 0.990822 1.757e-11 Final line search alpha, max atom move = 1 1.757e-11 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.589 | 0.589 | 0.589 | 0.0 | 83.40 Neigh | 0.028861 | 0.028861 | 0.028861 | 0.0 | 4.09 Comm | 0.021807 | 0.021807 | 0.021807 | 0.0 | 3.09 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.03 Modify | 0.00079679 | 0.00079679 | 0.00079679 | 0.0 | 0.11 Other | | 0.06555 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 84 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 473838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473838 -330.32587 -330.32587 -220.61475 16.251795 -46.661643 -631.43442 -330.32587 0 473900 -330.32977 -330.32977 -1.7847318 -1.8538428 -5.4743072 1.9739548 -330.32977 0 474000 -330.32984 -330.32984 1.0481982 2.0309217 1.0673741 0.046298934 -330.32984 0 474100 -330.32985 -330.32985 -0.027354149 -0.0157802 -0.023442338 -0.04283991 -330.32985 0 474200 -330.32985 -330.32985 -0.021096887 0.12752721 -0.0051969485 -0.18562092 -330.32985 0 474300 -330.32985 -330.32985 -0.00066679738 -0.0011958204 -0.0040086998 0.0032041281 -330.32985 0 474361 -330.32985 -330.32985 0.0010755462 0.0033683102 -0.021990711 0.021849039 -330.32985 0 Loop time of 0.402695 on 1 procs for 523 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.325873746 -330.329845922 -330.329845922 Force two-norm initial, final = 0.817805 3.90945e-05 Force max component initial, final = 0.782415 2.7244e-05 Final line search alpha, max atom move = 1 2.7244e-05 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32086 | 0.32086 | 0.32086 | 0.0 | 79.68 Neigh | 0.032488 | 0.032488 | 0.032488 | 0.0 | 8.07 Comm | 0.013026 | 0.013026 | 0.013026 | 0.0 | 3.23 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00046277 | 0.00046277 | 0.00046277 | 0.0 | 0.11 Other | | 0.03578 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14745 ave 14745 max 14745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14745 Ave neighs/atom = 127.112 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 : 474361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474361 -330.35364 -330.35364 -131.04999 -12.076931 -29.464721 -351.60832 -330.35364 0 474400 -330.35504 -330.35504 -6.0865116 -1.8532139 -24.630976 8.2246554 -330.35504 0 474500 -330.35513 -330.35513 -3.4010964 0.090040221 -2.0653943 -8.227935 -330.35513 0 474600 -330.35514 -330.35514 0.090482244 0.8319415 0.48271172 -1.0432065 -330.35514 0 474700 -330.35514 -330.35514 0.098975486 0.20294486 -0.089448781 0.18343038 -330.35514 0 474800 -330.35514 -330.35514 0.048606098 0.16903668 0.14843545 -0.17165383 -330.35514 0 474900 -330.35514 -330.35514 0.00059054181 0.00057131897 -0.0014244233 0.0026247297 -330.35514 0 475000 -330.35514 -330.35514 7.7696198e-05 5.4016059e-05 9.5084614e-05 8.3987921e-05 -330.35514 0 475100 -330.35514 -330.35514 1.1490964e-07 -8.207259e-05 -6.2251407e-05 0.00014466873 -330.35514 0 475200 -330.35514 -330.35514 3.3706153e-10 -1.2011749e-09 2.011849e-09 2.0051045e-10 -330.35514 0 475219 -330.35514 -330.35514 5.079161e-09 5.3293295e-09 4.8772539e-09 5.0308997e-09 -330.35514 0 Loop time of 0.620258 on 1 procs for 858 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.353635159 -330.355140139 -330.355140139 Force two-norm initial, final = 0.457912 1.16658e-11 Force max component initial, final = 0.435593 6.60065e-12 Final line search alpha, max atom move = 1 6.60065e-12 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50132 | 0.50132 | 0.50132 | 0.0 | 80.82 Neigh | 0.043608 | 0.043608 | 0.043608 | 0.0 | 7.03 Comm | 0.019642 | 0.019642 | 0.019642 | 0.0 | 3.17 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.03 Modify | 0.00071669 | 0.00071669 | 0.00071669 | 0.0 | 0.12 Other | | 0.05481 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 Neighbor list builds = 122 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 475219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 475219 -330.35485 -330.35485 33.83012 -4.2387359 6.9645927 98.764503 -330.35485 0 475300 -330.35513 -330.35513 0.73353366 1.5606628 0.4110177 0.22892053 -330.35513 0 475400 -330.35514 -330.35514 0.031851174 -0.5994465 1.8763338 -1.1813338 -330.35514 0 475500 -330.35514 -330.35514 0.055092012 -1.0495365 1.013349 0.20146355 -330.35514 0 475600 -330.35514 -330.35514 0.79974244 0.84221365 0.70236499 0.85464869 -330.35514 0 475700 -330.35514 -330.35514 0.053407735 0.097572963 -0.059561775 0.12221202 -330.35514 0 475800 -330.35514 -330.35514 0.054230954 0.036241493 0.066622435 0.059828933 -330.35514 0 475900 -330.35514 -330.35514 0.016389403 0.0145357 0.034432159 0.00020035152 -330.35514 0 476000 -330.35514 -330.35514 -0.00018094282 0.00046841294 0.0015788965 -0.002590138 -330.35514 0 476100 -330.35514 -330.35514 -1.5911883e-06 -3.1465619e-05 7.254454e-05 -4.5852486e-05 -330.35514 0 476200 -330.35514 -330.35514 -5.3460161e-09 -3.2388306e-07 4.7356063e-07 -1.6571562e-07 -330.35514 0 476300 -330.35514 -330.35514 -1.5540476e-07 -1.5288273e-07 -1.7232197e-07 -1.4100957e-07 -330.35514 0 476316 -330.35514 -330.35514 -1.2652557e-07 -1.7187223e-07 -8.0674336e-08 -1.2703013e-07 -330.35514 0 Loop time of 0.820439 on 1 procs for 1097 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.354850109 -330.355140144 -330.355140144 Force two-norm initial, final = 0.138907 2.83344e-10 Force max component initial, final = 0.122339 2.1291e-10 Final line search alpha, max atom move = 1 2.1291e-10 Iterations, force evaluations = 1097 2194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69777 | 0.69777 | 0.69777 | 0.0 | 85.05 Neigh | 0.017225 | 0.017225 | 0.017225 | 0.0 | 2.10 Comm | 0.024868 | 0.024868 | 0.024868 | 0.0 | 3.03 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.02 Modify | 0.0009675 | 0.0009675 | 0.0009675 | 0.0 | 0.12 Other | | 0.07942 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14786 ave 14786 max 14786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14786 Ave neighs/atom = 127.466 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 : 476316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476316 -330.32812 -330.32812 201.15873 -3.1973958 52.128041 554.54555 -330.32812 0 476400 -330.3305 -330.3305 0.10249605 -6.5044415 10.701638 -3.8897082 -330.3305 0 476500 -330.33054 -330.33054 -1.8461883 -0.37132956 -1.6461327 -3.5211026 -330.33054 0 476600 -330.33054 -330.33054 -0.17844421 -0.14851237 -0.23244203 -0.15437822 -330.33054 0 476700 -330.33054 -330.33054 -0.0023511879 -0.0050808542 -0.0080289649 0.0060562553 -330.33054 0 476800 -330.33054 -330.33054 1.4332453e-06 -8.6703098e-06 -7.5807039e-06 2.055075e-05 -330.33054 0 476877 -330.33054 -330.33054 8.3271784e-07 5.1647245e-06 -4.1570793e-06 1.4905083e-06 -330.33054 0 Loop time of 0.418778 on 1 procs for 561 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.328115212 -330.330543516 -330.330543516 Force two-norm initial, final = 0.718281 9.0264e-09 Force max component initial, final = 0.68693 6.39968e-09 Final line search alpha, max atom move = 1 6.39968e-09 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3389 | 0.3389 | 0.3389 | 0.0 | 80.93 Neigh | 0.028136 | 0.028136 | 0.028136 | 0.0 | 6.72 Comm | 0.013524 | 0.013524 | 0.013524 | 0.0 | 3.23 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.02 Modify | 0.00047421 | 0.00047421 | 0.00047421 | 0.0 | 0.11 Other | | 0.03765 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 74 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 476877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476877 -330.28136 -330.28136 280.62504 -40.076211 81.174049 800.77727 -330.28136 0 476900 -330.28578 -330.28578 -25.251783 -27.315229 -25.588108 -22.852011 -330.28578 0 477000 -330.28602 -330.28602 8.1842385 16.415892 7.9287357 0.20808786 -330.28602 0 477100 -330.28603 -330.28603 1.833321 0.90650348 1.9586364 2.6348231 -330.28603 0 477200 -330.28603 -330.28603 -0.71444983 -0.72818311 -0.65403179 -0.76113457 -330.28603 0 477300 -330.28603 -330.28603 0.0026281628 0.0053903234 0.0013532296 0.0011409353 -330.28603 0 477400 -330.28603 -330.28603 4.5940761e-05 -0.0011726102 0.0015527704 -0.00024233782 -330.28603 0 477464 -330.28603 -330.28603 -1.9846084e-05 6.8849817e-05 0.00016499635 -0.00029338442 -330.28603 0 Loop time of 0.436566 on 1 procs for 587 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.281361489 -330.286028167 -330.286028167 Force two-norm initial, final = 1.03877 4.30974e-07 Force max component initial, final = 0.992089 3.63402e-07 Final line search alpha, max atom move = 1 3.63402e-07 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35527 | 0.35527 | 0.35527 | 0.0 | 81.38 Neigh | 0.027239 | 0.027239 | 0.027239 | 0.0 | 6.24 Comm | 0.013838 | 0.013838 | 0.013838 | 0.0 | 3.17 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.0004952 | 0.0004952 | 0.0004952 | 0.0 | 0.11 Other | | 0.03961 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3565 ave 3565 max 3565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 77 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 477464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 477464 -330.22285 -330.22285 311.22754 -76.925229 98.335001 912.27285 -330.22285 0 477500 -330.2285 -330.2285 -8.9220234 25.830945 -12.167599 -40.429416 -330.2285 0 477600 -330.22864 -330.22864 -0.68474238 -5.6433654 3.4402261 0.1489122 -330.22864 0 477700 -330.22865 -330.22865 -0.0013028158 0.71845849 -0.22564445 -0.49672249 -330.22865 0 477800 -330.22865 -330.22865 -0.59256293 -0.96055309 -0.18942886 -0.62770685 -330.22865 0 477900 -330.22865 -330.22865 0.0075855983 0.007316413 0.0067868257 0.0086535561 -330.22865 0 478000 -330.22865 -330.22865 3.2012495e-05 3.3521219e-05 3.8733533e-05 2.3782731e-05 -330.22865 0 478100 -330.22865 -330.22865 3.9650602e-08 -1.3980801e-08 -1.5027399e-08 1.4796e-07 -330.22865 0 478103 -330.22865 -330.22865 -9.0437947e-08 -2.0285777e-07 5.9210144e-08 -1.2766622e-07 -330.22865 0 Loop time of 0.46429 on 1 procs for 639 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.222847394 -330.228649004 -330.228649004 Force two-norm initial, final = 1.18649 3.06415e-10 Force max component initial, final = 1.13044 2.51492e-10 Final line search alpha, max atom move = 1 2.51492e-10 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38102 | 0.38102 | 0.38102 | 0.0 | 82.06 Neigh | 0.026165 | 0.026165 | 0.026165 | 0.0 | 5.64 Comm | 0.014679 | 0.014679 | 0.014679 | 0.0 | 3.16 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00054431 | 0.00054431 | 0.00054431 | 0.0 | 0.12 Other | | 0.04178 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 Neighbor list builds = 75 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 478103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478103 -330.1592 -330.1592 316.52446 -98.253119 106.39192 941.43458 -330.1592 0 478200 -330.16516 -330.16516 -0.71990501 1.9494642 -2.6506398 -1.4585394 -330.16516 0 478300 -330.16517 -330.16517 0.42310798 0.43794429 0.39261563 0.43876402 -330.16517 0 478400 -330.16517 -330.16517 -0.0187195 0.019145425 -0.0033582182 -0.071945706 -330.16517 0 478500 -330.16517 -330.16517 0.00057492085 -0.037907396 0.060154359 -0.0205222 -330.16517 0 478600 -330.16517 -330.16517 0.0011943219 0.0044189232 -0.0006566794 -0.00017927816 -330.16517 0 478700 -330.16517 -330.16517 9.300465e-08 -5.5697044e-05 1.2852332e-05 4.3123725e-05 -330.16517 0 478780 -330.16517 -330.16517 -2.4524069e-07 -1.3828007e-05 8.2617846e-06 4.8305007e-06 -330.16517 0 Loop time of 0.490748 on 1 procs for 677 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.159199696 -330.165170514 -330.165170514 Force two-norm initial, final = 1.22658 2.11993e-08 Force max component initial, final = 1.16682 1.71468e-08 Final line search alpha, max atom move = 1 1.71468e-08 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40628 | 0.40628 | 0.40628 | 0.0 | 82.79 Neigh | 0.024067 | 0.024067 | 0.024067 | 0.0 | 4.90 Comm | 0.015332 | 0.015332 | 0.015332 | 0.0 | 3.12 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.00058818 | 0.00058818 | 0.00058818 | 0.0 | 0.12 Other | | 0.04439 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 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 : 478780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478780 -330.0958 -330.0958 307.54715 -98.908354 107.95482 913.59497 -330.0958 0 478800 -330.10083 -330.10083 23.550503 -17.317882 37.096091 50.873301 -330.10083 0 478900 -330.10123 -330.10123 -1.4518708 -0.59708376 -2.527425 -1.2311037 -330.10123 0 479000 -330.10126 -330.10126 0.23328336 -0.48127221 1.0611785 0.11994381 -330.10126 0 479100 -330.10126 -330.10126 0.58796992 0.75118043 0.29318904 0.7195403 -330.10126 0 479200 -330.10126 -330.10126 0.014446107 0.014451183 0.014564577 0.014322562 -330.10126 0 479300 -330.10126 -330.10126 2.7373512e-05 4.7973425e-05 1.9151954e-05 1.4995156e-05 -330.10126 0 479400 -330.10126 -330.10126 9.355174e-06 8.0586969e-06 5.5427221e-06 1.4464103e-05 -330.10126 0 479500 -330.10126 -330.10126 3.8976561e-12 -5.8449178e-08 -7.240774e-08 1.3086861e-07 -330.10126 0 479529 -330.10126 -330.10126 4.3072971e-09 5.837648e-09 1.5830192e-08 -8.7459486e-09 -330.10126 0 Loop time of 0.555835 on 1 procs for 749 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 = -330.095797109 -330.101258698 -330.101258698 Force two-norm initial, final = 1.19055 4.62466e-11 Force max component initial, final = 1.13257 1.96278e-11 Final line search alpha, max atom move = 1 1.96278e-11 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45448 | 0.45448 | 0.45448 | 0.0 | 81.77 Neigh | 0.032845 | 0.032845 | 0.032845 | 0.0 | 5.91 Comm | 0.017488 | 0.017488 | 0.017488 | 0.0 | 3.15 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.02 Modify | 0.00063777 | 0.00063777 | 0.00063777 | 0.0 | 0.11 Other | | 0.05025 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 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 : 479529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479529 -330.03685 -330.03685 289.01017 -81.114566 104.80195 843.34312 -330.03685 0 479600 -330.04135 -330.04135 9.6622408 11.454031 8.2464067 9.2862844 -330.04135 0 479700 -330.0414 -330.0414 -0.33893044 0.60769148 -0.51926346 -1.1052193 -330.0414 0 479800 -330.0414 -330.0414 -0.22924018 -0.16638679 -0.22902642 -0.29230734 -330.0414 0 479900 -330.0414 -330.0414 -0.014847986 0.018373378 0.080689025 -0.14360636 -330.0414 0 480000 -330.0414 -330.0414 0.0050377317 -0.0043979583 0.0064109566 0.013100197 -330.0414 0 480100 -330.0414 -330.0414 -0.0014041143 0.010488457 -0.035889629 0.021188829 -330.0414 0 480200 -330.0414 -330.0414 0.0004180001 0.0041375206 -0.001742448 -0.0011410723 -330.0414 0 480300 -330.0414 -330.0414 3.4243664e-06 -3.356488e-05 -2.9193181e-05 7.303116e-05 -330.0414 0 480343 -330.0414 -330.0414 -4.2458928e-06 0.00030232272 -0.00035648426 4.1423856e-05 -330.0414 0 Loop time of 0.80196 on 1 procs for 814 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 = -330.036854923 -330.041401647 -330.041401647 Force two-norm initial, final = 1.09766 5.84067e-07 Force max component initial, final = 1.04571 4.42106e-07 Final line search alpha, max atom move = 1 4.42106e-07 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66145 | 0.66145 | 0.66145 | 0.0 | 82.48 Neigh | 0.032759 | 0.032759 | 0.032759 | 0.0 | 4.08 Comm | 0.032632 | 0.032632 | 0.032632 | 0.0 | 4.07 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00072193 | 0.00072193 | 0.00072193 | 0.0 | 0.09 Other | | 0.07425 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14722 ave 14722 max 14722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14722 Ave neighs/atom = 126.914 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 : 480343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480343 -329.98539 -329.98539 258.44891 -59.284034 95.534647 739.09612 -329.98539 0 480400 -329.98878 -329.98878 -0.79955444 -4.1615434 -0.33477041 2.0976505 -329.98878 0 480500 -329.98882 -329.98882 0.36395065 0.55966776 2.0906452 -1.558461 -329.98882 0 480600 -329.98882 -329.98882 1.5046826 1.4491015 1.2119758 1.8529705 -329.98882 0 480700 -329.98882 -329.98882 -0.3057193 -0.35195989 -0.46819096 -0.097007063 -329.98882 0 480800 -329.98882 -329.98882 0.076477491 0.28548147 0.023909491 -0.079958485 -329.98882 0 480900 -329.98882 -329.98882 -0.0066469357 -0.0061418673 -0.0050670212 -0.0087319186 -329.98882 0 480906 -329.98882 -329.98882 -0.0014739829 -0.0036756556 -0.0011817262 0.00043543314 -329.98882 0 Loop time of 0.689206 on 1 procs for 563 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 = -329.985389181 -329.988819994 -329.988819994 Force two-norm initial, final = 0.960553 5.24576e-06 Force max component initial, final = 0.916652 4.56019e-06 Final line search alpha, max atom move = 1 4.56019e-06 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56954 | 0.56954 | 0.56954 | 0.0 | 82.64 Neigh | 0.030293 | 0.030293 | 0.030293 | 0.0 | 4.40 Comm | 0.014572 | 0.014572 | 0.014572 | 0.0 | 2.11 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.02 Modify | 0.00054765 | 0.00054765 | 0.00054765 | 0.0 | 0.08 Other | | 0.07414 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 Neighbor list builds = 77 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 480906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480906 -329.94305 -329.94305 214.2931 -45.002518 79.033299 608.84852 -329.94305 0 481000 -329.94533 -329.94533 4.801455 6.24213 3.798554 4.363681 -329.94533 0 481100 -329.94535 -329.94535 -0.14932582 -0.29139793 0.35204343 -0.50862297 -329.94535 0 481200 -329.94535 -329.94535 0.197976 0.046040795 0.30795276 0.23993445 -329.94535 0 481300 -329.94535 -329.94535 0.14118775 0.38273592 -0.059519951 0.10034729 -329.94535 0 481400 -329.94535 -329.94535 0.0014571854 0.0037125669 0.0034254011 -0.0027664117 -329.94535 0 481500 -329.94535 -329.94535 -0.0028700877 -0.0033114808 -0.0023061822 -0.0029926002 -329.94535 0 481600 -329.94535 -329.94535 2.4561593e-06 -3.7132501e-07 4.30873e-06 3.431073e-06 -329.94535 0 481700 -329.94535 -329.94535 -8.0771674e-08 -8.732788e-08 -1.0135158e-07 -5.3635567e-08 -329.94535 0 481708 -329.94535 -329.94535 2.0235266e-07 7.3678202e-11 2.3607167e-07 3.7091264e-07 -329.94535 0 Loop time of 0.810699 on 1 procs for 802 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 = -329.943048746 -329.945345342 -329.945345342 Force two-norm initial, final = 0.790328 5.46515e-10 Force max component initial, final = 0.755269 4.60078e-10 Final line search alpha, max atom move = 1 4.60078e-10 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66713 | 0.66713 | 0.66713 | 0.0 | 82.29 Neigh | 0.038563 | 0.038563 | 0.038563 | 0.0 | 4.76 Comm | 0.030762 | 0.030762 | 0.030762 | 0.0 | 3.79 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.02 Modify | 0.00071883 | 0.00071883 | 0.00071883 | 0.0 | 0.09 Other | | 0.07338 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 Neighbor list builds = 63 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 481708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481708 -329.91055 -329.91055 165.07253 -28.098729 58.656003 464.66032 -329.91055 0 481800 -329.91186 -329.91186 1.0144497 4.4060423 5.0258343 -6.3885275 -329.91186 0 481900 -329.91187 -329.91187 0.38294906 0.97048975 0.16298526 0.015372154 -329.91187 0 482000 -329.91187 -329.91187 0.027289498 -0.038498833 0.17205538 -0.05168805 -329.91187 0 482100 -329.91187 -329.91187 0.00011132453 7.0603868e-05 0.00011951423 0.00014385548 -329.91187 0 482200 -329.91187 -329.91187 1.9504806e-05 -2.6959532e-06 4.0634599e-05 2.0575773e-05 -329.91187 0 482300 -329.91187 -329.91187 -3.4222378e-08 -2.4128136e-08 -4.6496752e-08 -3.2042245e-08 -329.91187 0 482362 -329.91187 -329.91187 1.4060514e-09 2.524421e-09 4.2867642e-10 1.2650568e-09 -329.91187 0 Loop time of 0.710035 on 1 procs for 654 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 = -329.910546107 -329.911868704 -329.911868704 Force two-norm initial, final = 0.60185 4.38623e-12 Force max component initial, final = 0.576507 3.13268e-12 Final line search alpha, max atom move = 1 3.13268e-12 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.584 | 0.584 | 0.584 | 0.0 | 82.25 Neigh | 0.03757 | 0.03757 | 0.03757 | 0.0 | 5.29 Comm | 0.027425 | 0.027425 | 0.027425 | 0.0 | 3.86 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.00057721 | 0.00057721 | 0.00057721 | 0.0 | 0.08 Other | | 0.06035 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 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 : 482362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482362 -329.88855 -329.88855 116.39452 -3.2770704 38.312173 314.14844 -329.88855 0 482400 -329.88913 -329.88913 5.8550552 -3.2822673 3.2461695 17.601263 -329.88913 0 482500 -329.88915 -329.88915 0.00012918028 -0.0036049034 -0.3455273 0.34951975 -329.88915 0 482600 -329.88915 -329.88915 0.16791906 0.22970415 0.097338231 0.1767148 -329.88915 0 482700 -329.88915 -329.88915 0.19044498 0.1624776 0.24533566 0.16352168 -329.88915 0 482800 -329.88915 -329.88915 -0.21483946 -0.21449909 -0.17994388 -0.25007541 -329.88915 0 482900 -329.88915 -329.88915 -0.00060106542 -0.0010765033 -0.00104434 0.00031764695 -329.88915 0 483000 -329.88915 -329.88915 0.00018139912 0.00015388857 0.0001558729 0.00023443587 -329.88915 0 483100 -329.88915 -329.88915 -5.8370464e-07 -5.5291381e-05 -5.1235263e-05 0.00010477553 -329.88915 0 483200 -329.88915 -329.88915 -3.4569643e-10 1.3752123e-08 5.6229641e-09 -2.0412176e-08 -329.88915 0 483300 -329.88915 -329.88915 9.6910221e-10 6.9048651e-09 -4.6914786e-10 -3.5284106e-09 -329.88915 0 483306 -329.88915 -329.88915 4.3547172e-09 4.3225054e-09 1.7111658e-09 7.0304804e-09 -329.88915 0 Loop time of 1.15468 on 1 procs for 944 steps with 116 atoms 61.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.888554591 -329.889153153 -329.889153153 Force two-norm initial, final = 0.405584 1.06761e-11 Force max component initial, final = 0.38982 8.72375e-12 Final line search alpha, max atom move = 1 8.72375e-12 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99869 | 0.99869 | 0.99869 | 0.0 | 86.49 Neigh | 0.031624 | 0.031624 | 0.031624 | 0.0 | 2.74 Comm | 0.02178 | 0.02178 | 0.02178 | 0.0 | 1.89 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.02 Modify | 0.00086355 | 0.00086355 | 0.00086355 | 0.0 | 0.07 Other | | 0.1015 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 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 : 483306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483306 -329.87786 -329.87786 61.162301 9.0620162 18.766832 155.65805 -329.87786 0 483400 -329.878 -329.878 0.77249986 -1.1995887 1.2224626 2.2946256 -329.878 0 483500 -329.87801 -329.87801 -0.78598982 -0.026933183 -1.5098679 -0.82116834 -329.87801 0 483600 -329.87801 -329.87801 -0.032156173 0.53291636 -0.51767979 -0.11170508 -329.87801 0 483700 -329.87801 -329.87801 0.6024291 0.93654883 0.53134647 0.33939199 -329.87801 0 483800 -329.87801 -329.87801 0.2072612 0.42494269 0.09714072 0.099700194 -329.87801 0 483900 -329.87801 -329.87801 0.022796777 0.034146705 0.023569967 0.010673659 -329.87801 0 484000 -329.87801 -329.87801 0.004044029 0.0026009412 0.0052142733 0.0043168724 -329.87801 0 484100 -329.87801 -329.87801 -0.00015464939 3.4556148e-06 -0.00018731493 -0.00028008885 -329.87801 0 484200 -329.87801 -329.87801 -3.4968849e-09 -8.3281601e-08 2.0581128e-07 -1.3302033e-07 -329.87801 0 484276 -329.87801 -329.87801 -4.1731577e-08 -5.4830907e-08 -1.8012447e-09 -6.8562579e-08 -329.87801 0 Loop time of 1.20036 on 1 procs for 970 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 = -329.877857837 -329.878006313 -329.878006313 Force two-norm initial, final = 0.200999 1.13309e-10 Force max component initial, final = 0.193172 8.50858e-11 Final line search alpha, max atom move = 1 8.50858e-11 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0169 | 1.0169 | 1.0169 | 0.0 | 84.71 Neigh | 0.012855 | 0.012855 | 0.012855 | 0.0 | 1.07 Comm | 0.068468 | 0.068468 | 0.068468 | 0.0 | 5.70 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.02 Modify | 0.0010662 | 0.0010662 | 0.0010662 | 0.0 | 0.09 Other | | 0.1009 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 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 : 484276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 484276 -329.87884 -329.87884 -3.7162724 -1.0739845 -0.58622288 -9.4886099 -329.87884 0 484300 -329.87886 -329.87886 1.827529 2.8940343 1.0978573 1.4906954 -329.87886 0 484400 -329.87886 -329.87886 0.99512943 0.56002604 1.5610481 0.86431417 -329.87886 0 484500 -329.87886 -329.87886 0.74692211 0.42455378 1.182069 0.63414352 -329.87886 0 484600 -329.87886 -329.87886 0.61367168 0.86577373 0.3486361 0.6266052 -329.87886 0 484700 -329.87886 -329.87886 -0.027579995 0.18151734 -0.36581075 0.10155342 -329.87886 0 484800 -329.87886 -329.87886 0.0092284071 0.0099152048 0.007856202 0.0099138146 -329.87886 0 484900 -329.87886 -329.87886 -0.0021973347 -0.0014259586 -0.0093007451 0.0041346995 -329.87886 0 485000 -329.87886 -329.87886 -1.0255723e-06 -2.6264969e-06 -3.3354093e-06 2.8851892e-06 -329.87886 0 485100 -329.87886 -329.87886 -1.0982576e-07 -1.1870151e-07 -1.034609e-07 -1.0731486e-07 -329.87886 0 485104 -329.87886 -329.87886 -3.7132444e-09 1.3801037e-09 1.6942377e-09 -1.4214074e-08 -329.87886 0 Loop time of 1.13554 on 1 procs for 828 steps with 116 atoms 62.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.878844123 -329.878861029 -329.878861029 Force two-norm initial, final = 0.0212234 3.17906e-11 Force max component initial, final = 0.0117761 1.76406e-11 Final line search alpha, max atom move = 1 1.76406e-11 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0319 | 1.0319 | 1.0319 | 0.0 | 90.87 Neigh | 0.0055931 | 0.0055931 | 0.0055931 | 0.0 | 0.49 Comm | 0.021831 | 0.021831 | 0.021831 | 0.0 | 1.92 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.02 Modify | 0.00087428 | 0.00087428 | 0.00087428 | 0.0 | 0.08 Other | | 0.07517 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 485104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485104 -329.89131 -329.89131 -65.539399 -6.5349893 -19.864484 -170.21872 -329.89131 0 485200 -329.89153 -329.89153 -1.1207926 -3.0321882 2.5295216 -2.8597112 -329.89153 0 485300 -329.89153 -329.89153 -0.2720732 -0.80645487 0.70370174 -0.71346646 -329.89153 0 485400 -329.89153 -329.89153 0.77834002 0.25423059 1.3658182 0.71497127 -329.89153 0 485500 -329.89153 -329.89153 -0.106438 -0.15122323 -0.35971807 0.19162732 -329.89153 0 485600 -329.89153 -329.89153 0.0061969094 0.067944018 0.092060089 -0.14141338 -329.89153 0 485700 -329.89153 -329.89153 -0.009401711 -0.047210439 0.014724729 0.0042805766 -329.89153 0 485763 -329.89153 -329.89153 0.020797053 0.020470819 0.033775183 0.0081451554 -329.89153 0 Loop time of 0.933434 on 1 procs for 659 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 = -329.891307346 -329.891532599 -329.891532599 Force two-norm initial, final = 0.222003 5.11663e-05 Force max component initial, final = 0.211253 4.19146e-05 Final line search alpha, max atom move = 1 4.19146e-05 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77924 | 0.77924 | 0.77924 | 0.0 | 83.48 Neigh | 0.015747 | 0.015747 | 0.015747 | 0.0 | 1.69 Comm | 0.031064 | 0.031064 | 0.031064 | 0.0 | 3.33 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.00076985 | 0.00076985 | 0.00076985 | 0.0 | 0.08 Other | | 0.1065 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 485763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485763 -329.9146 -329.9146 -116.72453 9.1547077 -39.313908 -320.01438 -329.9146 0 485800 -329.9153 -329.9153 -6.385422 2.5741338 -5.773456 -15.956944 -329.9153 0 485900 -329.91532 -329.91532 -0.063505984 -0.51866157 0.39851645 -0.070372829 -329.91532 0 486000 -329.91532 -329.91532 -0.044215075 -0.062185752 -0.044854336 -0.025605136 -329.91532 0 486100 -329.91532 -329.91532 9.6363442e-07 0.00017620655 0.00014298737 -0.00031630302 -329.91532 0 486200 -329.91532 -329.91532 2.3652729e-08 8.0156959e-07 -1.2825127e-06 5.5190132e-07 -329.91532 0 486245 -329.91532 -329.91532 6.776941e-08 1.1856594e-07 5.8772515e-08 2.5969773e-08 -329.91532 0 Loop time of 0.545114 on 1 procs for 482 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 = -329.914595499 -329.915324185 -329.915324185 Force two-norm initial, final = 0.415442 1.76183e-10 Force max component initial, final = 0.397137 1.47121e-10 Final line search alpha, max atom move = 1 1.47121e-10 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43528 | 0.43528 | 0.43528 | 0.0 | 79.85 Neigh | 0.021656 | 0.021656 | 0.021656 | 0.0 | 3.97 Comm | 0.014296 | 0.014296 | 0.014296 | 0.0 | 2.62 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00054741 | 0.00054741 | 0.00054741 | 0.0 | 0.10 Other | | 0.07323 | | | 13.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 486245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 486245 -329.94797 -329.94797 -165.2287 26.76371 -59.3903 -463.05952 -329.94797 0 486300 -329.94944 -329.94944 -3.8751879 21.824053 -16.323029 -17.126587 -329.94944 0 486400 -329.94947 -329.94947 0.38963415 0.68901486 0.22700041 0.25288717 -329.94947 0 486500 -329.94947 -329.94947 0.51278667 0.82078902 0.3765685 0.34100249 -329.94947 0 486600 -329.94947 -329.94947 0.001181052 0.0083212286 0.123423 -0.12820108 -329.94947 0 486700 -329.94947 -329.94947 -0.042392919 0.012182063 -0.02722229 -0.11213853 -329.94947 0 486800 -329.94947 -329.94947 -0.1620417 -0.22355152 -0.12543918 -0.1371344 -329.94947 0 486900 -329.94947 -329.94947 -0.013367882 -0.003962599 -0.016122954 -0.020018092 -329.94947 0 487000 -329.94947 -329.94947 -0.0018528304 0.0044780981 0.0023253491 -0.012361939 -329.94947 0 487100 -329.94947 -329.94947 1.0512519e-05 1.2810749e-05 1.071081e-05 8.0159991e-06 -329.94947 0 487130 -329.94947 -329.94947 -1.4853422e-05 -1.81094e-05 -1.8721439e-05 -7.7294275e-06 -329.94947 0 Loop time of 1.19336 on 1 procs for 885 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 = -329.947970661 -329.949471483 -329.949471483 Force two-norm initial, final = 0.601119 3.3767e-08 Force max component initial, final = 0.574595 2.32276e-08 Final line search alpha, max atom move = 1 2.32276e-08 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89621 | 0.89621 | 0.89621 | 0.0 | 75.10 Neigh | 0.065197 | 0.065197 | 0.065197 | 0.0 | 5.46 Comm | 0.06919 | 0.06919 | 0.06919 | 0.0 | 5.80 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.02 Modify | 0.0010531 | 0.0010531 | 0.0010531 | 0.0 | 0.09 Other | | 0.1615 | | | 13.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 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 : 487130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487130 -329.99099 -329.99099 -215.06039 33.411132 -78.156956 -600.43535 -329.99099 0 487200 -329.99347 -329.99347 -24.685794 -8.6813214 -29.045817 -36.330243 -329.99347 0 487300 -329.99351 -329.99351 -0.54099626 0.573345 -2.0477402 -0.14859352 -329.99351 0 487400 -329.99351 -329.99351 -0.0099612873 0.0034897194 0.0028625434 -0.036236125 -329.99351 0 487500 -329.99351 -329.99351 -8.3862301e-05 -0.00028061107 -0.00032980992 0.00035883409 -329.99351 0 487600 -329.99351 -329.99351 7.5543607e-08 9.3390723e-06 -3.6592789e-06 -5.4531625e-06 -329.99351 0 487700 -329.99351 -329.99351 -6.6808951e-10 -1.2339751e-08 6.5740375e-09 3.7614451e-09 -329.99351 0 487768 -329.99351 -329.99351 -8.1228046e-09 -6.2909099e-09 -1.199376e-08 -6.0837441e-09 -329.99351 0 Loop time of 0.825503 on 1 procs for 638 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 = -329.990985475 -329.99351081 -329.99351081 Force two-norm initial, final = 0.778645 1.87514e-11 Force max component initial, final = 0.744952 1.48778e-11 Final line search alpha, max atom move = 1 1.48778e-11 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64153 | 0.64153 | 0.64153 | 0.0 | 77.71 Neigh | 0.062881 | 0.062881 | 0.062881 | 0.0 | 7.62 Comm | 0.034297 | 0.034297 | 0.034297 | 0.0 | 4.15 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.02 Modify | 0.00076556 | 0.00076556 | 0.00076556 | 0.0 | 0.09 Other | | 0.08587 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 487768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487768 -330.04312 -330.04312 -256.86223 42.148088 -91.277708 -721.45708 -330.04312 0 487800 -330.04665 -330.04665 -65.87311 -4.4198484 -141.76845 -51.431031 -330.04665 0 487900 -330.0468 -330.0468 1.1264239 1.2298086 1.0216082 1.1278548 -330.0468 0 488000 -330.0468 -330.0468 0.50933396 0.28470432 3.2100991 -1.9668015 -330.0468 0 488100 -330.0468 -330.0468 0.031032129 -0.12131536 0.2549197 -0.040507948 -330.0468 0 488200 -330.0468 -330.0468 0.0055184217 0.0092082103 0.0045062516 0.0028408032 -330.0468 0 488300 -330.0468 -330.0468 4.8279644e-05 6.9337025e-05 4.8705877e-06 7.0631318e-05 -330.0468 0 488400 -330.0468 -330.0468 5.7003476e-08 1.4867358e-07 -6.4404826e-08 8.6741671e-08 -330.0468 0 488450 -330.0468 -330.0468 -7.4238303e-09 -6.657483e-09 -5.2006734e-10 -1.509394e-08 -330.0468 0 Loop time of 0.808491 on 1 procs for 682 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 = -330.043118752 -330.046803909 -330.046803909 Force two-norm initial, final = 0.934618 3.06794e-11 Force max component initial, final = 0.89493 1.87254e-11 Final line search alpha, max atom move = 1 1.87254e-11 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64803 | 0.64803 | 0.64803 | 0.0 | 80.15 Neigh | 0.039737 | 0.039737 | 0.039737 | 0.0 | 4.92 Comm | 0.019869 | 0.019869 | 0.019869 | 0.0 | 2.46 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.02 Modify | 0.00087214 | 0.00087214 | 0.00087214 | 0.0 | 0.11 Other | | 0.09983 | | | 12.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 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 : 488450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488450 -330.10284 -330.10284 -281.60079 61.344283 -96.607702 -809.53894 -330.10284 0 488500 -330.1075 -330.1075 -7.5754967 -10.721599 -3.8114341 -8.1934575 -330.1075 0 488600 -330.10759 -330.10759 -3.9595437 -2.1710954 -1.2521669 -8.4553687 -330.10759 0 488700 -330.10759 -330.10759 0.087160385 -0.58318799 0.69051907 0.15415007 -330.10759 0 488800 -330.10759 -330.10759 -0.18231408 -0.29958533 -0.15594555 -0.091411352 -330.10759 0 488900 -330.10759 -330.10759 0.024808681 0.035002338 0.027191185 0.012232521 -330.10759 0 489000 -330.10759 -330.10759 -0.021595202 0.028667926 -0.026536823 -0.06691671 -330.10759 0 489100 -330.10759 -330.10759 -0.0050343058 -0.0038636894 -0.0059568127 -0.0052824152 -330.10759 0 489200 -330.10759 -330.10759 5.0688763e-06 3.9136075e-06 6.6639479e-06 4.6290735e-06 -330.10759 0 489268 -330.10759 -330.10759 6.9130268e-08 5.7966399e-08 1.344821e-07 1.4942307e-08 -330.10759 0 Loop time of 1.08865 on 1 procs for 818 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 = -330.102837275 -330.10758899 -330.10758899 Force two-norm initial, final = 1.04882 1.85433e-10 Force max component initial, final = 1.00396 1.66743e-10 Final line search alpha, max atom move = 1 1.66743e-10 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89049 | 0.89049 | 0.89049 | 0.0 | 81.80 Neigh | 0.029496 | 0.029496 | 0.029496 | 0.0 | 2.71 Comm | 0.023395 | 0.023395 | 0.023395 | 0.0 | 2.15 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.00093365 | 0.00093365 | 0.00093365 | 0.0 | 0.09 Other | | 0.1442 | | | 13.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14722 ave 14722 max 14722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14722 Ave neighs/atom = 126.914 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 489268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489268 -330.16701 -330.16701 -289.36258 78.783378 -96.293689 -850.57743 -330.16701 0 489300 -330.17225 -330.17225 -12.267195 -12.109286 8.1307252 -32.823024 -330.17225 0 489400 -330.17248 -330.17248 0.32849143 -0.80289183 -2.1815266 3.9698928 -330.17248 0 489500 -330.17249 -330.17249 -0.099819003 -0.35422613 -0.20761867 0.2623878 -330.17249 0 489600 -330.17249 -330.17249 0.53248345 1.0006513 0.50022163 0.096577383 -330.17249 0 489700 -330.17249 -330.17249 0.10667698 0.1283519 -0.045068339 0.23674737 -330.17249 0 489800 -330.17249 -330.17249 0.003444451 0.010902422 -0.0036015571 0.003032488 -330.17249 0 489900 -330.17249 -330.17249 0.0022817241 0.00012490162 0.0044130269 0.0023072439 -330.17249 0 490000 -330.17249 -330.17249 0.00013030806 0.00022734177 8.3726549e-05 7.9855873e-05 -330.17249 0 490097 -330.17249 -330.17249 -1.4375254e-10 -3.7495641e-09 -4.3542837e-08 4.6861143e-08 -330.17249 0 Loop time of 1.40657 on 1 procs for 829 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 = -330.167014041 -330.172485889 -330.172485889 Force two-norm initial, final = 1.10341 9.0601e-11 Force max component initial, final = 1.0546 5.81131e-11 Final line search alpha, max atom move = 1 5.81131e-11 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0824 | 1.0824 | 1.0824 | 0.0 | 76.96 Neigh | 0.053276 | 0.053276 | 0.053276 | 0.0 | 3.79 Comm | 0.068102 | 0.068102 | 0.068102 | 0.0 | 4.84 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.01 Modify | 0.00094295 | 0.00094295 | 0.00094295 | 0.0 | 0.07 Other | | 0.2017 | | | 14.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 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 : 490097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490097 -330.23086 -330.23086 -280.97967 83.393031 -91.889978 -834.44207 -330.23086 0 490100 -330.23159 -330.23159 333.13995 0.60003238 258.69582 740.12401 -330.23159 0 490200 -330.23644 -330.23644 7.142501 4.3386971 7.0342454 10.05456 -330.23644 0 490300 -330.23647 -330.23647 0.76350264 2.1631979 0.6641046 -0.53679457 -330.23647 0 490400 -330.23647 -330.23647 0.23382288 0.35307806 -0.0013792934 0.34976987 -330.23647 0 490500 -330.23647 -330.23647 -0.039354596 -0.037110285 -0.033677514 -0.04727599 -330.23647 0 490600 -330.23647 -330.23647 6.0564688e-06 2.0264611e-05 0.00014457514 -0.00014667034 -330.23647 0 490700 -330.23647 -330.23647 1.5262379e-07 2.7004453e-07 7.9012376e-08 1.0881445e-07 -330.23647 0 490785 -330.23647 -330.23647 2.9141813e-08 2.9648099e-08 2.4686489e-08 3.309085e-08 -330.23647 0 Loop time of 1.0474 on 1 procs for 688 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 = -330.23086301 -330.236468029 -330.236468029 Force two-norm initial, final = 1.08428 6.71203e-11 Force max component initial, final = 1.03434 4.10272e-11 Final line search alpha, max atom move = 1 4.10272e-11 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78721 | 0.78721 | 0.78721 | 0.0 | 75.16 Neigh | 0.11046 | 0.11046 | 0.11046 | 0.0 | 10.55 Comm | 0.02964 | 0.02964 | 0.02964 | 0.0 | 2.83 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00057101 | 0.00057101 | 0.00057101 | 0.0 | 0.05 Other | | 0.1194 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 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 : 490785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490785 -330.28803 -330.28803 -253.41943 73.936083 -82.197949 -751.99642 -330.28803 0 490800 -330.29241 -330.29241 32.980481 35.537621 28.304576 35.099247 -330.29241 0 490900 -330.29296 -330.29296 2.4051275 4.3585658 2.3544683 0.50234831 -330.29296 0 491000 -330.29297 -330.29297 -0.96251065 -1.820405 -0.18090163 -0.88622533 -330.29297 0 491100 -330.29297 -330.29297 -0.12734677 -0.45823932 -0.032712699 0.1089117 -330.29297 0 491200 -330.29297 -330.29297 0.040832672 0.018558566 0.29799588 -0.19405643 -330.29297 0 491300 -330.29297 -330.29297 -0.00065557359 0.0020424505 8.1714962e-06 -0.0040173428 -330.29297 0 491400 -330.29297 -330.29297 -0.0010066647 -0.0010800186 -0.0014617394 -0.00047823613 -330.29297 0 491500 -330.29297 -330.29297 -6.8455028e-06 6.7877677e-05 -5.7849285e-05 -3.05649e-05 -330.29297 0 491569 -330.29297 -330.29297 -2.3446687e-07 -2.4003592e-07 -2.6419494e-07 -1.9916974e-07 -330.29297 0 Loop time of 1.01627 on 1 procs for 784 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 = -330.288031302 -330.292974222 -330.292974222 Force two-norm initial, final = 0.978524 5.09006e-10 Force max component initial, final = 0.931925 3.27356e-10 Final line search alpha, max atom move = 1 3.27356e-10 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85551 | 0.85551 | 0.85551 | 0.0 | 84.18 Neigh | 0.065699 | 0.065699 | 0.065699 | 0.0 | 6.46 Comm | 0.035211 | 0.035211 | 0.035211 | 0.0 | 3.46 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.00069952 | 0.00069952 | 0.00069952 | 0.0 | 0.07 Other | | 0.059 | | | 5.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 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 : 491569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 491569 -330.33101 -330.33101 -198.67882 54.72273 -65.473539 -585.28565 -330.33101 0 491600 -330.33416 -330.33416 -35.458769 -91.491031 -32.221998 17.336722 -330.33416 0 491700 -330.33436 -330.33436 3.462042 10.947118 3.4340935 -3.9950856 -330.33436 0 491800 -330.33437 -330.33437 -3.1999379 -3.2130394 -6.7731165 0.38634225 -330.33437 0 491900 -330.33437 -330.33437 -0.8427177 -0.48327067 -1.5205675 -0.52431488 -330.33437 0 492000 -330.33437 -330.33437 -0.15216459 -0.21756982 -0.062741367 -0.17618258 -330.33437 0 492022 -330.33437 -330.33437 -0.0044386387 0.0051799053 0.00066593774 -0.019161759 -330.33437 0 Loop time of 0.740864 on 1 procs for 453 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 = -330.331010063 -330.334370227 -330.334370227 Force two-norm initial, final = 0.762877 4.72078e-05 Force max component initial, final = 0.725171 2.37461e-05 Final line search alpha, max atom move = 1 2.37461e-05 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63721 | 0.63721 | 0.63721 | 0.0 | 86.01 Neigh | 0.041454 | 0.041454 | 0.041454 | 0.0 | 5.60 Comm | 0.027986 | 0.027986 | 0.027986 | 0.0 | 3.78 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00044799 | 0.00044799 | 0.00044799 | 0.0 | 0.06 Other | | 0.03368 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14753 ave 14753 max 14753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14753 Ave neighs/atom = 127.181 Neighbor list builds = 68 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 492022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492022 -330.35244 -330.35244 -101.93359 37.319543 -39.804304 -303.31601 -330.35244 0 492100 -330.35356 -330.35356 3.2016267 2.2698324 7.5769532 -0.2419054 -330.35356 0 492200 -330.35357 -330.35357 -0.057016182 0.066611872 0.1637625 -0.40142292 -330.35357 0 492300 -330.35357 -330.35357 0.18981738 0.16125321 0.20655327 0.20164565 -330.35357 0 492400 -330.35357 -330.35357 -0.0034883692 -0.052582658 -0.026826307 0.068943858 -330.35357 0 492500 -330.35357 -330.35357 0.0014273658 0.0023469404 8.6725542e-05 0.0018484316 -330.35357 0 492600 -330.35357 -330.35357 4.4747488e-06 0.00010281947 -8.9254918e-05 -1.4030109e-07 -330.35357 0 492700 -330.35357 -330.35357 3.9666596e-08 -7.850196e-07 6.9075528e-07 2.1326412e-07 -330.35357 0 492709 -330.35357 -330.35357 -1.4540085e-08 -1.2211675e-07 -3.4785744e-07 4.2635394e-07 -330.35357 0 Loop time of 0.820401 on 1 procs for 687 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 = -330.352437194 -330.353574289 -330.353574289 Force two-norm initial, final = 0.399628 7.07016e-10 Force max component initial, final = 0.375743 5.2822e-10 Final line search alpha, max atom move = 1 5.2822e-10 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68675 | 0.68675 | 0.68675 | 0.0 | 83.71 Neigh | 0.036026 | 0.036026 | 0.036026 | 0.0 | 4.39 Comm | 0.032458 | 0.032458 | 0.032458 | 0.0 | 3.96 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.02 Modify | 0.0006814 | 0.0006814 | 0.0006814 | 0.0 | 0.08 Other | | 0.06436 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 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 : 492709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492709 -330.3469 -330.3469 75.802719 54.641004 0.28821658 172.47894 -330.3469 0 492800 -330.34735 -330.34735 -4.0777278 -6.4643854 -2.7461287 -3.0226692 -330.34735 0 492900 -330.34736 -330.34736 -3.459829 -0.020120624 -3.6977949 -6.6615713 -330.34736 0 493000 -330.34737 -330.34737 0.18447331 0.33116844 -0.20432115 0.42657264 -330.34737 0 493100 -330.34737 -330.34737 0.002555927 -0.010384279 -0.011179723 0.029231783 -330.34737 0 493119 -330.34737 -330.34737 -0.0025289345 0.016358467 -0.019502271 -0.0044429997 -330.34737 0 Loop time of 0.608941 on 1 procs for 410 steps with 116 atoms 54.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.346902228 -330.347365845 -330.347365845 Force two-norm initial, final = 0.238928 3.22018e-05 Force max component initial, final = 0.213642 2.41589e-05 Final line search alpha, max atom move = 1 2.41589e-05 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48558 | 0.48558 | 0.48558 | 0.0 | 79.74 Neigh | 0.036364 | 0.036364 | 0.036364 | 0.0 | 5.97 Comm | 0.010982 | 0.010982 | 0.010982 | 0.0 | 1.80 Output | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.01 Modify | 0.00038576 | 0.00038576 | 0.00038576 | 0.0 | 0.06 Other | | 0.07554 | | | 12.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 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 : 493119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493119 -330.3134 -330.3134 244.1762 53.99315 36.973355 641.5621 -330.3134 0 493200 -330.31653 -330.31653 -0.82614546 -0.14306934 -1.6424426 -0.69292443 -330.31653 0 493300 -330.31657 -330.31657 2.6665143 4.1657412 2.4709017 1.3629 -330.31657 0 493400 -330.31657 -330.31657 0.28183198 1.3211428 -0.10653043 -0.36911643 -330.31657 0 493500 -330.31657 -330.31657 0.016345495 0.12476509 -0.066844931 -0.0088836764 -330.31657 0 493595 -330.31657 -330.31657 -0.0011168973 -0.008085103 0.0037634484 0.00097096267 -330.31657 0 Loop time of 0.455412 on 1 procs for 476 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 = -330.313395886 -330.316566873 -330.316566873 Force two-norm initial, final = 0.831131 1.99913e-05 Force max component initial, final = 0.794725 1.00185e-05 Final line search alpha, max atom move = 1 1.00185e-05 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36737 | 0.36737 | 0.36737 | 0.0 | 80.67 Neigh | 0.026979 | 0.026979 | 0.026979 | 0.0 | 5.92 Comm | 0.01191 | 0.01191 | 0.01191 | 0.0 | 2.62 Output | 7.0572e-05 | 7.0572e-05 | 7.0572e-05 | 0.0 | 0.02 Modify | 0.00041914 | 0.00041914 | 0.00041914 | 0.0 | 0.09 Other | | 0.04867 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 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 : 493595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493595 -330.26041 -330.26041 316.25711 3.4451947 56.636878 888.68925 -330.26041 0 493600 -330.2643 -330.2643 -172.28723 -166.69003 -307.54585 -42.625804 -330.2643 0 493700 -330.26605 -330.26605 6.053451 7.5370773 -1.7480194 12.371295 -330.26605 0 493800 -330.26605 -330.26605 -0.96627705 -0.94530908 -1.5476093 -0.40591274 -330.26605 0 493900 -330.26605 -330.26605 -0.20536956 -0.2815718 -0.42026836 0.085731487 -330.26605 0 494000 -330.26605 -330.26605 0.0095022967 0.022084638 -0.0028094643 0.0092317169 -330.26605 0 494100 -330.26605 -330.26605 0.019418415 0.0039740318 0.018043867 0.036237345 -330.26605 0 494101 -330.26605 -330.26605 -0.030265115 -0.061928024 -0.031108531 0.0022412111 -330.26605 0 Loop time of 0.58912 on 1 procs for 506 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 = -330.260413908 -330.26605082 -330.26605082 Force two-norm initial, final = 1.1477 9.21722e-05 Force max component initial, final = 1.10105 7.67603e-05 Final line search alpha, max atom move = 1 7.67603e-05 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46785 | 0.46785 | 0.46785 | 0.0 | 79.41 Neigh | 0.059104 | 0.059104 | 0.059104 | 0.0 | 10.03 Comm | 0.012954 | 0.012954 | 0.012954 | 0.0 | 2.20 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00043845 | 0.00043845 | 0.00043845 | 0.0 | 0.07 Other | | 0.04867 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 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 : 494101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494101 -330.19611 -330.19611 339.79115 -48.215779 68.088605 999.50061 -330.19611 0 494200 -330.20293 -330.20293 -4.9775366 1.5068169 -5.0541483 -11.385278 -330.20293 0 494300 -330.20295 -330.20295 2.9731627 2.3099697 3.2530123 3.3565061 -330.20295 0 494400 -330.20295 -330.20295 0.021157497 -0.10146021 0.46454993 -0.29961723 -330.20295 0 494500 -330.20295 -330.20295 -0.029519186 -0.10241476 0.10924901 -0.095391809 -330.20295 0 494600 -330.20295 -330.20295 -0.001635764 -0.0015209258 -0.0008854603 -0.002500906 -330.20295 0 494700 -330.20295 -330.20295 -0.0018543702 -9.7369663e-05 -0.0023388215 -0.0031269195 -330.20295 0 494800 -330.20295 -330.20295 -6.8794495e-06 2.9561752e-05 -1.8218887e-05 -3.1981214e-05 -330.20295 0 494900 -330.20295 -330.20295 5.9466233e-09 -2.6245954e-09 4.6289617e-09 1.5835503e-08 -330.20295 0 494937 -330.20295 -330.20295 1.369143e-09 -5.1398499e-09 5.6678344e-09 3.5794443e-09 -330.20295 0 Loop time of 0.817334 on 1 procs for 836 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 = -330.196114127 -330.202950641 -330.202950641 Force two-norm initial, final = 1.29239 1.51314e-11 Force max component initial, final = 1.23861 7.0252e-12 Final line search alpha, max atom move = 1 7.0252e-12 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66095 | 0.66095 | 0.66095 | 0.0 | 80.87 Neigh | 0.057514 | 0.057514 | 0.057514 | 0.0 | 7.04 Comm | 0.020606 | 0.020606 | 0.020606 | 0.0 | 2.52 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.03 Modify | 0.00081205 | 0.00081205 | 0.00081205 | 0.0 | 0.10 Other | | 0.07724 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 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 : 494937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494937 -330.12709 -330.12709 341.90011 -79.86126 76.116603 1029.445 -330.12709 0 495000 -330.13393 -330.13393 -43.646336 -31.341069 -65.703355 -33.894583 -330.13393 0 495100 -330.13409 -330.13409 -4.5120366 1.4589327 -8.1220638 -6.8729789 -330.13409 0 495200 -330.13409 -330.13409 -1.7182995 -3.8620654 -2.2126895 0.9198565 -330.13409 0 495300 -330.13409 -330.13409 0.23553769 0.14764164 0.25341543 0.30555599 -330.13409 0 495400 -330.13409 -330.13409 0.015013587 0.034099698 -0.013752677 0.024693741 -330.13409 0 495500 -330.13409 -330.13409 0.0053859477 0.001537728 0.0055293721 0.0090907431 -330.13409 0 495600 -330.13409 -330.13409 0.00017213311 0.00028872211 0.00024068836 -1.3011146e-05 -330.13409 0 495700 -330.13409 -330.13409 7.7105626e-08 -2.4113843e-07 -6.8230095e-07 1.1547563e-06 -330.13409 0 495800 -330.13409 -330.13409 -5.4282555e-10 3.5739553e-09 5.4587854e-10 -5.7483105e-09 -330.13409 0 495808 -330.13409 -330.13409 -2.8599634e-10 -3.4097317e-09 -2.6909994e-09 5.2427421e-09 -330.13409 0 Loop time of 1.31228 on 1 procs for 871 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 = -330.127086265 -330.134091113 -330.134091113 Force two-norm initial, final = 1.33319 1.2328e-11 Force max component initial, final = 1.27602 6.49705e-12 Final line search alpha, max atom move = 1 6.49705e-12 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0611 | 1.0611 | 1.0611 | 0.0 | 80.86 Neigh | 0.050101 | 0.050101 | 0.050101 | 0.0 | 3.82 Comm | 0.068654 | 0.068654 | 0.068654 | 0.0 | 5.23 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Modify | 0.00093913 | 0.00093913 | 0.00093913 | 0.0 | 0.07 Other | | 0.1313 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 107 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 : 495808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 495808 -330.09416 -330.09416 179.28277 53.155179 -16.547001 501.24015 -330.09416 0 495900 -330.09585 -330.09585 9.6864386 10.892232 12.46086 5.7062239 -330.09585 0 496000 -330.09585 -330.09585 0.90352728 2.7648005 -0.11546409 0.061245447 -330.09585 0 496100 -330.09585 -330.09585 0.94715528 0.73713259 0.32274234 1.7815909 -330.09585 0 496200 -330.09585 -330.09585 -0.0012525578 0.0037699929 -0.011491329 0.0039636623 -330.09585 0 496300 -330.09585 -330.09585 -0.0047570454 -0.012852947 0.0060642112 -0.0074824 -330.09585 0 496331 -330.09585 -330.09585 0.00050952926 -0.0059958492 0.002499323 0.0050251141 -330.09585 0 Loop time of 0.86791 on 1 procs for 523 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 = -330.09416021 -330.095851979 -330.095851979 Force two-norm initial, final = 0.649182 1.02407e-05 Force max component initial, final = 0.621448 7.43492e-06 Final line search alpha, max atom move = 1 7.43492e-06 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73826 | 0.73826 | 0.73826 | 0.0 | 85.06 Neigh | 0.022486 | 0.022486 | 0.022486 | 0.0 | 2.59 Comm | 0.049389 | 0.049389 | 0.049389 | 0.0 | 5.69 Output | 9.5367e-05 | 9.5367e-05 | 9.5367e-05 | 0.0 | 0.01 Modify | 0.00056314 | 0.00056314 | 0.00056314 | 0.0 | 0.06 Other | | 0.05711 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 496331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496331 -330.01766 -330.01766 346.04965 -77.047269 68.810064 1046.3862 -330.01766 0 496400 -330.02444 -330.02444 -4.5589152 -11.103082 -10.721288 8.1476246 -330.02444 0 496500 -330.02454 -330.02454 0.31445739 1.585486 0.86130839 -1.5034222 -330.02454 0 496600 -330.02454 -330.02454 0.079545885 -0.29146931 -0.15515678 0.68526375 -330.02454 0 496700 -330.02454 -330.02454 -0.52598015 -0.53035382 -0.88557478 -0.16201185 -330.02454 0 496800 -330.02454 -330.02454 -0.0054854837 0.0093691166 -0.0088563822 -0.016969185 -330.02454 0 496900 -330.02454 -330.02454 0.019678594 0.023885127 -8.7748795e-05 0.035238404 -330.02454 0 497000 -330.02454 -330.02454 -2.8783526e-05 -0.00035243877 -0.00032248628 0.00058857448 -330.02454 0 497066 -330.02454 -330.02454 -9.2139737e-06 -2.6427308e-05 7.4645362e-06 -8.6791492e-06 -330.02454 0 Loop time of 0.686529 on 1 procs for 735 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 = -330.017660768 -330.024540951 -330.024540951 Force two-norm initial, final = 1.3522 6.43053e-08 Force max component initial, final = 1.29751 3.27855e-08 Final line search alpha, max atom move = 1 3.27855e-08 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56367 | 0.56367 | 0.56367 | 0.0 | 82.10 Neigh | 0.057313 | 0.057313 | 0.057313 | 0.0 | 8.35 Comm | 0.016571 | 0.016571 | 0.016571 | 0.0 | 2.41 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00068164 | 0.00068164 | 0.00068164 | 0.0 | 0.10 Other | | 0.04816 | | | 7.02 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: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 67 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 497066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 497066 -329.95342 -329.95342 324.86286 -64.507611 72.509541 966.58666 -329.95342 0 497100 -329.95893 -329.95893 -37.286573 -119.81233 6.0993011 1.8533062 -329.95893 0 497200 -329.95913 -329.95913 -2.3811979 3.2173269 -2.2375615 -8.1233591 -329.95913 0 497300 -329.95914 -329.95914 -0.38629633 -0.028564742 -0.025870958 -1.1044533 -329.95914 0 497400 -329.95914 -329.95914 -0.037614541 -0.014394151 -0.3704912 0.27204173 -329.95914 0 497500 -329.95914 -329.95914 0.047695201 0.012669445 0.063002813 0.067413345 -329.95914 0 497600 -329.95914 -329.95914 -0.036218404 -0.026409899 -0.042877834 -0.03936748 -329.95914 0 497700 -329.95914 -329.95914 0.0050330569 0.0007275329 0.013007754 0.0013638842 -329.95914 0 497772 -329.95914 -329.95914 0.001112464 0.00113141 0.0010689628 0.0011370192 -329.95914 0 Loop time of 0.532636 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.953415913 -329.959139988 -329.959139988 Force two-norm initial, final = 1.24817 2.44139e-06 Force max component initial, final = 1.19887 1.41005e-06 Final line search alpha, max atom move = 1 1.41005e-06 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43033 | 0.43033 | 0.43033 | 0.0 | 80.79 Neigh | 0.036041 | 0.036041 | 0.036041 | 0.0 | 6.77 Comm | 0.017101 | 0.017101 | 0.017101 | 0.0 | 3.21 Output | 0.00011945 | 0.00011945 | 0.00011945 | 0.0 | 0.02 Modify | 0.00062299 | 0.00062299 | 0.00062299 | 0.0 | 0.12 Other | | 0.04842 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3426 ave 3426 max 3426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 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 : 497772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 497772 -329.89791 -329.89791 289.80245 -52.98223 70.424154 851.96543 -329.89791 0 497800 -329.90208 -329.90208 -9.6825728 -23.844859 -25.607214 20.404354 -329.90208 0 497900 -329.90225 -329.90225 -1.1459733 -3.5307925 -1.0133533 1.1062257 -329.90225 0 498000 -329.90227 -329.90227 -1.4657509 -1.5091222 -1.8403433 -1.0477871 -329.90227 0 498100 -329.90227 -329.90227 0.055986954 -0.01400526 -0.050152185 0.23211831 -329.90227 0 498200 -329.90227 -329.90227 0.73577004 1.0583849 0.81811236 0.33081291 -329.90227 0 498300 -329.90227 -329.90227 -0.077639577 -0.07142994 0.012048185 -0.17353698 -329.90227 0 498400 -329.90227 -329.90227 -0.017942105 -0.028156083 -0.038057853 0.012387621 -329.90227 0 498500 -329.90227 -329.90227 0.00093308675 0.0085547608 -0.019894275 0.014138775 -329.90227 0 498600 -329.90227 -329.90227 -0.00038071387 -0.00064399236 -6.3569995e-05 -0.00043457925 -329.90227 0 498700 -329.90227 -329.90227 9.9406705e-08 4.0888416e-06 -2.5746754e-06 -1.2159461e-06 -329.90227 0 498800 -329.90227 -329.90227 -2.2055701e-08 -1.2932694e-07 -1.8499913e-07 2.4815896e-07 -329.90227 0 498843 -329.90227 -329.90227 4.6471385e-09 -1.9118935e-08 -3.6347129e-08 6.940748e-08 -329.90227 0 Loop time of 1.24253 on 1 procs for 1071 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 = -329.897907495 -329.902266995 -329.902266995 Force two-norm initial, final = 1.09957 1.01023e-10 Force max component initial, final = 1.05698 8.60996e-11 Final line search alpha, max atom move = 1 8.60996e-11 Iterations, force evaluations = 1071 2142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99077 | 0.99077 | 0.99077 | 0.0 | 79.74 Neigh | 0.033262 | 0.033262 | 0.033262 | 0.0 | 2.68 Comm | 0.05298 | 0.05298 | 0.05298 | 0.0 | 4.26 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.02 Modify | 0.0010397 | 0.0010397 | 0.0010397 | 0.0 | 0.08 Other | | 0.1643 | | | 13.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 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 : 498843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498843 -329.85205 -329.85205 240.35681 -50.307449 60.890321 710.48756 -329.85205 0 498900 -329.85498 -329.85498 3.5414856 -6.372781 14.92075 2.0764877 -329.85498 0 499000 -329.85504 -329.85504 0.36632426 -2.4848977 2.5229283 1.0609422 -329.85504 0 499100 -329.85504 -329.85504 -0.36775046 -0.53496801 -0.3814783 -0.18680506 -329.85504 0 499200 -329.85504 -329.85504 0.00057748364 -0.0026170791 0.0094911088 -0.0051415787 -329.85504 0 499300 -329.85504 -329.85504 0.00045535142 0.0018870167 0.0006465215 -0.0011674839 -329.85504 0 499400 -329.85504 -329.85504 1.1842695e-05 2.2395951e-06 1.345164e-05 1.983685e-05 -329.85504 0 499500 -329.85504 -329.85504 4.745583e-07 3.8460604e-07 3.7876817e-07 6.6030068e-07 -329.85504 0 499600 -329.85504 -329.85504 -1.0658563e-08 1.7005835e-08 5.8011267e-09 -5.4782652e-08 -329.85504 0 499636 -329.85504 -329.85504 2.0535063e-09 1.9797472e-09 2.6401884e-09 1.5405833e-09 -329.85504 0 Loop time of 1.36022 on 1 procs for 793 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 = -329.852048723 -329.855037386 -329.855037386 Force two-norm initial, final = 0.917008 5.57063e-12 Force max component initial, final = 0.881665 3.27689e-12 Final line search alpha, max atom move = 1 3.27689e-12 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1138 | 1.1138 | 1.1138 | 0.0 | 81.88 Neigh | 0.089954 | 0.089954 | 0.089954 | 0.0 | 6.61 Comm | 0.021219 | 0.021219 | 0.021219 | 0.0 | 1.56 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.01 Modify | 0.00084925 | 0.00084925 | 0.00084925 | 0.0 | 0.06 Other | | 0.1343 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 Neighbor list builds = 73 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 499636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499636 -329.81595 -329.81595 187.48478 -40.797561 47.600409 555.6515 -329.81595 0 499700 -329.81775 -329.81775 -7.4407541 17.845218 -8.2623328 -31.905148 -329.81775 0 499800 -329.81777 -329.81777 -0.33751202 -0.8775728 -0.28382063 0.14885738 -329.81777 0 499900 -329.81777 -329.81777 -0.54226598 -1.8796615 -0.49894111 0.7518047 -329.81777 0 500000 -329.81777 -329.81777 -0.035317197 -0.01486438 0.021800993 -0.1128882 -329.81777 0 500100 -329.81777 -329.81777 0.011462265 0.00047378191 0.02381654 0.010096472 -329.81777 0 500200 -329.81777 -329.81777 0.0035034196 0.0014017699 0.0058217939 0.0032866952 -329.81777 0 500295 -329.81777 -329.81777 -0.0015270921 -0.0022724883 -0.0010295033 -0.0012792847 -329.81777 0 Loop time of 0.764839 on 1 procs for 659 steps with 116 atoms 74.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.815953444 -329.81776658 -329.81776658 Force two-norm initial, final = 0.716866 3.8261e-06 Force max component initial, final = 0.689663 2.82124e-06 Final line search alpha, max atom move = 1 2.82124e-06 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65294 | 0.65294 | 0.65294 | 0.0 | 85.37 Neigh | 0.038417 | 0.038417 | 0.038417 | 0.0 | 5.02 Comm | 0.018426 | 0.018426 | 0.018426 | 0.0 | 2.41 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.02 Modify | 0.00068235 | 0.00068235 | 0.00068235 | 0.0 | 0.09 Other | | 0.05424 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 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 : 500295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 500295 -329.78993 -329.78993 138.57423 -14.735981 33.757076 396.7016 -329.78993 0 500300 -329.79052 -329.79052 -38.292087 -45.517253 -160.06336 90.704349 -329.79052 0 500400 -329.79085 -329.79085 -0.53535607 -1.2479633 -0.35322973 -0.0048751704 -329.79085 0 500500 -329.79085 -329.79085 -0.4950426 -0.66478665 -0.38035602 -0.43998513 -329.79085 0 500600 -329.79085 -329.79085 -3.6997849e-05 -0.00058267376 0.00040712415 6.4556059e-05 -329.79085 0 500700 -329.79085 -329.79085 0.00014947924 0.00014004379 0.00014909276 0.00015930118 -329.79085 0 500800 -329.79085 -329.79085 7.9527508e-09 1.1030868e-08 7.7662677e-09 5.0611164e-09 -329.79085 0 500812 -329.79085 -329.79085 1.8155101e-09 -3.2755941e-10 4.7375392e-09 1.0365505e-09 -329.79085 0 Loop time of 0.496758 on 1 procs for 517 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 = -329.789929362 -329.790853378 -329.790853378 Force two-norm initial, final = 0.510619 7.96167e-12 Force max component initial, final = 0.492457 5.8818e-12 Final line search alpha, max atom move = 1 5.8818e-12 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41785 | 0.41785 | 0.41785 | 0.0 | 84.12 Neigh | 0.022238 | 0.022238 | 0.022238 | 0.0 | 4.48 Comm | 0.013757 | 0.013757 | 0.013757 | 0.0 | 2.77 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00052953 | 0.00052953 | 0.00052953 | 0.0 | 0.11 Other | | 0.04226 | | | 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: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 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 : 500812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 500812 -329.7747 -329.7747 87.531705 9.5702598 20.032248 232.99261 -329.7747 0 500900 -329.77503 -329.77503 0.88793898 1.7781216 -0.11249243 0.99818775 -329.77503 0 501000 -329.77503 -329.77503 0.46831524 1.2460793 -0.19680326 0.35566968 -329.77503 0 501100 -329.77503 -329.77503 0.77339385 0.44121082 0.41754321 1.4614275 -329.77503 0 501200 -329.77503 -329.77503 0.077645507 0.098420326 -0.18407888 0.31859508 -329.77503 0 501300 -329.77503 -329.77503 0.031650095 0.033113764 0.035956568 0.025879954 -329.77503 0 501400 -329.77503 -329.77503 0.0048917807 0.0093470537 0.0021405916 0.0031876968 -329.77503 0 501500 -329.77503 -329.77503 0.00098499161 -0.00094150643 0.005786464 -0.0018899828 -329.77503 0 501600 -329.77503 -329.77503 -5.7035179e-06 -7.1431705e-06 -4.598387e-06 -5.3689962e-06 -329.77503 0 501700 -329.77503 -329.77503 -4.5909258e-08 -6.9163152e-08 -5.2730107e-08 -1.5834514e-08 -329.77503 0 501752 -329.77503 -329.77503 -1.0456448e-08 -2.0783037e-08 -9.5422576e-09 -1.04405e-09 -329.77503 0 Loop time of 1.4694 on 1 procs for 940 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 = -329.774701679 -329.77502657 -329.77502657 Force two-norm initial, final = 0.299966 2.9494e-11 Force max component initial, final = 0.289267 2.58048e-11 Final line search alpha, max atom move = 1 2.58048e-11 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2411 | 1.2411 | 1.2411 | 0.0 | 84.46 Neigh | 0.03109 | 0.03109 | 0.03109 | 0.0 | 2.12 Comm | 0.022092 | 0.022092 | 0.022092 | 0.0 | 1.50 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.01 Modify | 0.0010083 | 0.0010083 | 0.0010083 | 0.0 | 0.07 Other | | 0.174 | | | 11.84 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: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 501752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501752 -329.77087 -329.77087 24.802677 6.7995033 5.9589128 61.649614 -329.77087 0 501800 -329.7709 -329.7709 -0.3605298 1.9608801 0.64829737 -3.6907669 -329.7709 0 501900 -329.7709 -329.7709 0.36973114 0.64238221 -0.36498565 0.83179685 -329.7709 0 502000 -329.7709 -329.7709 0.023486979 0.16692727 -0.098514401 0.0020480639 -329.7709 0 502100 -329.7709 -329.7709 -0.49731618 -0.39186875 -0.50609831 -0.5939815 -329.7709 0 502200 -329.7709 -329.7709 -0.022203977 0.17022955 -0.026741067 -0.21010041 -329.7709 0 502300 -329.7709 -329.7709 -0.026904485 -0.059353866 -0.066353518 0.044993928 -329.7709 0 502400 -329.7709 -329.7709 0.0082042657 0.0077594031 0.0073800399 0.0094733542 -329.7709 0 502500 -329.7709 -329.7709 -8.7483322e-06 -0.00050067616 -0.0014488356 0.0019232667 -329.7709 0 502600 -329.7709 -329.7709 1.9234866e-07 1.5506611e-07 2.8255224e-07 1.3942762e-07 -329.7709 0 502700 -329.7709 -329.7709 -1.3130308e-08 -1.3507923e-08 -9.3838118e-09 -1.649919e-08 -329.7709 0 502710 -329.7709 -329.7709 2.0703458e-08 2.701366e-08 1.9424297e-08 1.5672417e-08 -329.7709 0 Loop time of 1.51003 on 1 procs for 958 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 = -329.770867034 -329.7709012 -329.7709012 Force two-norm initial, final = 0.0808907 4.62601e-11 Force max component initial, final = 0.0765458 3.35416e-11 Final line search alpha, max atom move = 1 3.35416e-11 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3779 | 1.3779 | 1.3779 | 0.0 | 91.25 Neigh | 0.01496 | 0.01496 | 0.01496 | 0.0 | 0.99 Comm | 0.022275 | 0.022275 | 0.022275 | 0.0 | 1.48 Output | 0.00020552 | 0.00020552 | 0.00020552 | 0.0 | 0.01 Modify | 0.0009706 | 0.0009706 | 0.0009706 | 0.0 | 0.06 Other | | 0.09377 | | | 6.21 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: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 502710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 502710 -329.77849 -329.77849 -42.035491 -8.8374848 -8.1288752 -109.14011 -329.77849 0 502800 -329.77858 -329.77858 -0.10649015 -0.017170172 -0.20575944 -0.096540828 -329.77858 0 502900 -329.77858 -329.77858 0.44366426 0.70045005 0.21529101 0.41525172 -329.77858 0 503000 -329.77858 -329.77858 0.55337654 -0.15251461 1.2297383 0.58290592 -329.77858 0 503100 -329.77858 -329.77858 0.048392036 0.086530262 -0.0084868416 0.067132686 -329.77858 0 503200 -329.77858 -329.77858 -0.1490673 -0.14268533 -0.16191202 -0.14260455 -329.77858 0 503300 -329.77858 -329.77858 -0.00058572114 -0.011655301 0.046349477 -0.036451339 -329.77858 0 503400 -329.77858 -329.77858 0.0044438177 0.023457806 -0.033057347 0.022930995 -329.77858 0 503500 -329.77858 -329.77858 3.0970045e-05 8.2208236e-06 4.862851e-05 3.6060802e-05 -329.77858 0 503600 -329.77858 -329.77858 -2.5034604e-08 -8.7897837e-08 -1.7073094e-08 2.986712e-08 -329.77858 0 503700 -329.77858 -329.77858 1.8191943e-10 -4.5569126e-09 -4.3413756e-09 9.4440465e-09 -329.77858 0 503708 -329.77858 -329.77858 5.1429239e-10 7.219568e-10 1.9690889e-09 -1.1481686e-09 -329.77858 0 Loop time of 1.62025 on 1 procs for 998 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 = -329.778488209 -329.778581834 -329.778581834 Force two-norm initial, final = 0.142224 4.41697e-12 Force max component initial, final = 0.135514 2.44482e-12 Final line search alpha, max atom move = 1 2.44482e-12 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3025 | 1.3025 | 1.3025 | 0.0 | 80.39 Neigh | 0.02769 | 0.02769 | 0.02769 | 0.0 | 1.71 Comm | 0.058562 | 0.058562 | 0.058562 | 0.0 | 3.61 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.02 Modify | 0.0011635 | 0.0011635 | 0.0011635 | 0.0 | 0.07 Other | | 0.2301 | | | 14.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 503708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503708 -329.79714 -329.79714 -96.944297 -2.3246261 -21.333195 -267.17507 -329.79714 0 503800 -329.79762 -329.79762 0.28028621 2.6319619 2.0554685 -3.8465717 -329.79762 0 503900 -329.79762 -329.79762 0.58947276 0.5211425 1.4495897 -0.20231394 -329.79762 0 504000 -329.79762 -329.79762 0.015868945 -0.29218944 0.34250869 -0.0027124109 -329.79762 0 504100 -329.79762 -329.79762 -0.0039469474 -0.025549106 0.01894003 -0.0052317658 -329.79762 0 504200 -329.79762 -329.79762 0.0029982246 0.0074810937 0.0086703126 -0.0071567326 -329.79762 0 504300 -329.79762 -329.79762 -2.8421954e-06 -8.6172052e-06 -1.8543375e-05 1.8633994e-05 -329.79762 0 504386 -329.79762 -329.79762 6.0686451e-07 1.5497009e-06 -2.2241825e-06 2.4950751e-06 -329.79762 0 Loop time of 1.104 on 1 procs for 678 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 = -329.797144695 -329.797619334 -329.797619334 Force two-norm initial, final = 0.344693 5.11721e-09 Force max component initial, final = 0.331727 3.09795e-09 Final line search alpha, max atom move = 1 3.09795e-09 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96292 | 0.96292 | 0.96292 | 0.0 | 87.22 Neigh | 0.03201 | 0.03201 | 0.03201 | 0.0 | 2.90 Comm | 0.053299 | 0.053299 | 0.053299 | 0.0 | 4.83 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.01 Modify | 0.00069737 | 0.00069737 | 0.00069737 | 0.0 | 0.06 Other | | 0.05495 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 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 : 504386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504386 -329.82609 -329.82609 -141.5386 22.440429 -33.921698 -413.13454 -329.82609 0 504400 -329.8271 -329.8271 -7.3955049 -1.7868802 -18.045758 -2.3538766 -329.8271 0 504500 -329.82722 -329.82722 -0.69956986 -5.9267161 1.1462411 2.6817654 -329.82722 0 504600 -329.82722 -329.82722 0.54488492 0.9024434 0.35937462 0.37283676 -329.82722 0 504700 -329.82722 -329.82722 -0.13874822 -0.15035141 -0.13687961 -0.12901364 -329.82722 0 504800 -329.82722 -329.82722 -0.00094786732 0.0057526375 -0.0108195 0.00222326 -329.82722 0 504900 -329.82722 -329.82722 -1.4084349e-06 1.8340984e-06 3.5188478e-06 -9.5782509e-06 -329.82722 0 505000 -329.82722 -329.82722 5.4499934e-08 -6.1807573e-08 8.2313864e-07 -5.9783126e-07 -329.82722 0 505100 -329.82722 -329.82722 -3.0524457e-08 2.0405118e-07 -3.6144423e-09 -2.920101e-07 -329.82722 0 505113 -329.82722 -329.82722 5.8492774e-09 3.1757522e-10 1.8468866e-08 -1.2386093e-09 -329.82722 0 Loop time of 1.16185 on 1 procs for 727 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 = -329.826092418 -329.827216304 -329.827216304 Force two-norm initial, final = 0.533138 4.88353e-11 Force max component initial, final = 0.512906 2.29263e-11 Final line search alpha, max atom move = 1 2.29263e-11 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98815 | 0.98815 | 0.98815 | 0.0 | 85.05 Neigh | 0.020031 | 0.020031 | 0.020031 | 0.0 | 1.72 Comm | 0.017782 | 0.017782 | 0.017782 | 0.0 | 1.53 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00072622 | 0.00072622 | 0.00072622 | 0.0 | 0.06 Other | | 0.135 | | | 11.62 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: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 505113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505113 -329.86476 -329.86476 -187.83041 37.771168 -46.29388 -554.96853 -329.86476 0 505200 -329.8668 -329.8668 14.463362 13.40157 12.023254 17.965262 -329.8668 0 505300 -329.86681 -329.86681 -0.63634171 -0.67631155 -1.3484456 0.115732 -329.86681 0 505400 -329.86681 -329.86681 1.1637821 1.2373631 0.81770108 1.436282 -329.86681 0 505500 -329.86681 -329.86681 0.0200058 -0.15860174 0.10119733 0.11742181 -329.86681 0 505600 -329.86681 -329.86681 -0.0036211906 -0.0063636238 -0.0020979228 -0.0024020252 -329.86681 0 505700 -329.86681 -329.86681 -1.7754459e-05 1.476634e-06 -2.2664216e-05 -3.2075796e-05 -329.86681 0 505705 -329.86681 -329.86681 -5.2593837e-06 -0.00010583505 5.3882512e-05 3.6174384e-05 -329.86681 0 Loop time of 0.983287 on 1 procs for 592 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 = -329.864763981 -329.866811628 -329.866811628 Force two-norm initial, final = 0.716299 1.73406e-07 Force max component initial, final = 0.688906 1.31345e-07 Final line search alpha, max atom move = 1 1.31345e-07 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80518 | 0.80518 | 0.80518 | 0.0 | 81.89 Neigh | 0.080073 | 0.080073 | 0.080073 | 0.0 | 8.14 Comm | 0.027672 | 0.027672 | 0.027672 | 0.0 | 2.81 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.01 Modify | 0.00056767 | 0.00056767 | 0.00056767 | 0.0 | 0.06 Other | | 0.06965 | | | 7.08 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: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 505705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505705 -329.91314 -329.91314 -238.30509 35.764154 -57.270459 -693.40898 -329.91314 0 505800 -329.91638 -329.91638 -2.6156648 -12.613176 15.578002 -10.811821 -329.91638 0 505900 -329.91639 -329.91639 -0.044805648 0.23810635 -1.5152402 1.1427169 -329.91639 0 506000 -329.91639 -329.91639 -0.00081868424 -0.024485912 0.0035051194 0.018524739 -329.91639 0 506081 -329.91639 -329.91639 0.0025812421 0.0028327036 0.002770904 0.0021401187 -329.91639 0 Loop time of 0.433876 on 1 procs for 376 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 = -329.913141584 -329.916390187 -329.916390187 Force two-norm initial, final = 0.893608 6.58619e-06 Force max component initial, final = 0.860612 3.51463e-06 Final line search alpha, max atom move = 1 3.51463e-06 Iterations, force evaluations = 376 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3143 | 0.3143 | 0.3143 | 0.0 | 72.44 Neigh | 0.078924 | 0.078924 | 0.078924 | 0.0 | 18.19 Comm | 0.01034 | 0.01034 | 0.01034 | 0.0 | 2.38 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00041342 | 0.00041342 | 0.00041342 | 0.0 | 0.10 Other | | 0.02982 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 60 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 506081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506081 -329.97133 -329.97133 -281.97759 34.109728 -63.372832 -816.66968 -329.97133 0 506100 -329.97553 -329.97553 194.09379 206.40116 144.58956 231.29066 -329.97553 0 506200 -329.97593 -329.97593 -22.008979 -9.3860036 -23.608762 -33.032172 -329.97593 0 506300 -329.97594 -329.97594 0.35543779 0.60312774 0.20326749 0.25991815 -329.97594 0 506400 -329.97594 -329.97594 1.1295592 0.87676414 0.54649243 1.9654211 -329.97594 0 506500 -329.97594 -329.97594 -0.38634447 -0.17308705 -0.59065113 -0.39529523 -329.97594 0 506600 -329.97594 -329.97594 -0.06924572 -0.050397936 -0.03976438 -0.11757484 -329.97594 0 506700 -329.97594 -329.97594 0.049059475 0.055885593 0.039445287 0.051847545 -329.97594 0 506800 -329.97594 -329.97594 -5.1827399e-05 0.0047981307 -0.0051250037 0.00017139082 -329.97594 0 506900 -329.97594 -329.97594 -1.2932138e-06 -2.6349191e-06 -1.3543884e-07 -1.1092836e-06 -329.97594 0 506967 -329.97594 -329.97594 4.0151876e-08 3.4213979e-08 4.4644065e-08 4.1597583e-08 -329.97594 0 Loop time of 1.00154 on 1 procs for 886 steps with 116 atoms 74.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.971333733 -329.97593909 -329.97593909 Force two-norm initial, final = 1.05128 1.02125e-10 Force max component initial, final = 1.01337 5.53831e-11 Final line search alpha, max atom move = 1 5.53831e-11 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81012 | 0.81012 | 0.81012 | 0.0 | 80.89 Neigh | 0.035509 | 0.035509 | 0.035509 | 0.0 | 3.55 Comm | 0.051651 | 0.051651 | 0.051651 | 0.0 | 5.16 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.02 Modify | 0.00092268 | 0.00092268 | 0.00092268 | 0.0 | 0.09 Other | | 0.1032 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 506967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506967 -330.03847 -330.03847 -307.38407 46.206749 -62.396356 -905.96259 -330.03847 0 507000 -330.044 -330.044 -13.983254 -7.719351 -24.056134 -10.174276 -330.044 0 507100 -330.04432 -330.04432 6.3070359 6.1127449 5.6910724 7.1172902 -330.04432 0 507200 -330.04432 -330.04432 -0.42072748 -1.5988251 0.87688483 -0.54024221 -330.04432 0 507300 -330.04432 -330.04432 -0.10030514 -0.2459372 0.10644767 -0.16142588 -330.04432 0 507400 -330.04432 -330.04432 -0.00018650419 -0.0011088564 0.0014523496 -0.00090300582 -330.04432 0 507500 -330.04432 -330.04432 0.00024770946 0.00026239931 0.00034448702 0.00013624206 -330.04432 0 507600 -330.04432 -330.04432 -4.4293191e-07 -1.0726884e-06 -9.3165474e-08 -1.6294188e-07 -330.04432 0 507700 -330.04432 -330.04432 -9.4964812e-10 3.1970271e-08 -7.0957934e-08 3.6138719e-08 -330.04432 0 507738 -330.04432 -330.04432 -3.4041716e-08 3.1777876e-08 -1.220201e-07 -1.1882927e-08 -330.04432 0 Loop time of 1.03851 on 1 procs for 771 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 = -330.038469844 -330.044323053 -330.044323053 Force two-norm initial, final = 1.16627 1.57572e-10 Force max component initial, final = 1.12388 1.51331e-10 Final line search alpha, max atom move = 1 1.51331e-10 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81891 | 0.81891 | 0.81891 | 0.0 | 78.85 Neigh | 0.050358 | 0.050358 | 0.050358 | 0.0 | 4.85 Comm | 0.036801 | 0.036801 | 0.036801 | 0.0 | 3.54 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.02 Modify | 0.00080943 | 0.00080943 | 0.00080943 | 0.0 | 0.08 Other | | 0.1315 | | | 12.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 507738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507738 -330.1118 -330.1118 -314.64634 60.577613 -57.580232 -946.9364 -330.1118 0 507800 -330.11842 -330.11842 3.5235163 -0.8340022 3.8762901 7.5282609 -330.11842 0 507900 -330.11852 -330.11852 0.26186236 0.41675455 -0.13702235 0.50585489 -330.11852 0 508000 -330.11852 -330.11852 -0.40357419 -0.8189034 -0.1297073 -0.26211186 -330.11852 0 508100 -330.11852 -330.11852 -0.0080065337 -0.022838192 0.029858375 -0.031039784 -330.11852 0 508200 -330.11852 -330.11852 -0.017076072 -0.013656942 -0.012074289 -0.025496986 -330.11852 0 508300 -330.11852 -330.11852 -5.1582037e-05 -5.7432676e-05 -5.5939034e-05 -4.1374402e-05 -330.11852 0 508362 -330.11852 -330.11852 -1.0984943e-05 -1.2092304e-05 -1.1835874e-05 -9.0266511e-06 -330.11852 0 Loop time of 0.545469 on 1 procs for 624 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 = -330.111798103 -330.118517087 -330.118517087 Force two-norm initial, final = 1.22058 2.48579e-08 Force max component initial, final = 1.17439 1.49893e-08 Final line search alpha, max atom move = 1 1.49893e-08 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44108 | 0.44108 | 0.44108 | 0.0 | 80.86 Neigh | 0.033967 | 0.033967 | 0.033967 | 0.0 | 6.23 Comm | 0.017471 | 0.017471 | 0.017471 | 0.0 | 3.20 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.0006671 | 0.0006671 | 0.0006671 | 0.0 | 0.12 Other | | 0.05216 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14729 ave 14729 max 14729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14729 Ave neighs/atom = 126.974 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 : 508362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508362 -330.18663 -330.18663 -309.48633 59.213429 -53.043722 -934.62869 -330.18663 0 508400 -330.19332 -330.19332 -2.9963977 -3.9416378 4.6338531 -9.6814083 -330.19332 0 508500 -330.19362 -330.19362 -2.3581449 -5.4879231 -8.5264641 6.9399525 -330.19362 0 508600 -330.19363 -330.19363 0.5029695 1.8158453 0.01265354 -0.31959036 -330.19363 0 508700 -330.19363 -330.19363 -0.12585851 -0.27679271 0.052626777 -0.15340959 -330.19363 0 508800 -330.19363 -330.19363 -0.10285443 -0.050427873 -0.1236821 -0.13445332 -330.19363 0 508900 -330.19363 -330.19363 -0.040462296 -0.043400779 -0.058358039 -0.019628071 -330.19363 0 509000 -330.19363 -330.19363 -0.012373103 -0.018107175 -0.036233944 0.017221809 -330.19363 0 509100 -330.19363 -330.19363 -0.00030096218 0.0036201107 -0.0050861029 0.00056310566 -330.19363 0 509108 -330.19363 -330.19363 -0.0028106924 -0.0087763661 -0.0064817495 0.0068260384 -330.19363 0 Loop time of 0.981634 on 1 procs for 746 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 = -330.186629101 -330.19363375 -330.19363375 Force two-norm initial, final = 1.20648 1.65453e-05 Force max component initial, final = 1.15881 1.08757e-05 Final line search alpha, max atom move = 1 1.08757e-05 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78851 | 0.78851 | 0.78851 | 0.0 | 80.33 Neigh | 0.080746 | 0.080746 | 0.080746 | 0.0 | 8.23 Comm | 0.020943 | 0.020943 | 0.020943 | 0.0 | 2.13 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00083685 | 0.00083685 | 0.00083685 | 0.0 | 0.09 Other | | 0.09044 | | | 9.21 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: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 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 : 509108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509108 -330.25675 -330.25675 -293.12569 35.657757 -49.52719 -865.50763 -330.25675 0 509200 -330.26324 -330.26324 2.9515685 4.3990504 2.4040607 2.0515944 -330.26324 0 509300 -330.26328 -330.26328 -1.4243893 -1.17213 -3.6469805 0.54594249 -330.26328 0 509400 -330.26328 -330.26328 -0.78525827 -1.5781995 -0.38859841 -0.38897692 -330.26328 0 509500 -330.26328 -330.26328 -0.26747641 -0.71564159 0.18532864 -0.27211627 -330.26328 0 509600 -330.26328 -330.26328 -0.16833197 -0.24386575 -0.010218209 -0.25091193 -330.26328 0 509700 -330.26328 -330.26328 -0.044304864 -0.069790722 -0.00014380251 -0.062980069 -330.26328 0 509800 -330.26328 -330.26328 -0.025917859 -0.074563743 0.012279933 -0.015469767 -330.26328 0 509900 -330.26328 -330.26328 -0.00040281059 0.0019681634 0.0026576146 -0.0058342097 -330.26328 0 510000 -330.26328 -330.26328 -1.0408992e-06 2.3999358e-06 1.3366897e-06 -6.8593231e-06 -330.26328 0 510100 -330.26328 -330.26328 -4.0172393e-06 -1.0659611e-06 -5.6974814e-06 -5.2882755e-06 -330.26328 0 510200 -330.26328 -330.26328 -2.3128571e-08 -2.6386954e-08 -1.7422941e-08 -2.5575819e-08 -330.26328 0 510207 -330.26328 -330.26328 -3.9308014e-09 -1.1445259e-09 -3.0692368e-09 -7.5786415e-09 -330.26328 0 Loop time of 1.75893 on 1 procs for 1099 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 = -330.256752607 -330.263280957 -330.263280957 Force two-norm initial, final = 1.11817 2.39134e-11 Force max component initial, final = 1.07283 9.39621e-12 Final line search alpha, max atom move = 1 9.39621e-12 Iterations, force evaluations = 1099 2198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3971 | 1.3971 | 1.3971 | 0.0 | 79.43 Neigh | 0.079597 | 0.079597 | 0.079597 | 0.0 | 4.53 Comm | 0.041126 | 0.041126 | 0.041126 | 0.0 | 2.34 Output | 0.00024748 | 0.00024748 | 0.00024748 | 0.0 | 0.01 Modify | 0.0011528 | 0.0011528 | 0.0011528 | 0.0 | 0.07 Other | | 0.2397 | | | 13.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 101 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 510207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 510207 -330.31495 -330.31495 -257.22435 -3.740501 -44.031399 -723.90116 -330.31495 0 510300 -330.32 -330.32 -16.521566 11.743709 -22.716617 -38.591789 -330.32 0 510400 -330.32002 -330.32002 -1.6231867 -3.2534569 -1.6957771 0.079674083 -330.32002 0 510500 -330.32002 -330.32002 -0.99230049 -2.2224047 -0.065715551 -0.68878123 -330.32002 0 510600 -330.32002 -330.32002 0.43739016 0.58247695 -0.54925936 1.2789529 -330.32002 0 510700 -330.32002 -330.32002 0.15584629 0.18443275 -0.07756837 0.3606745 -330.32002 0 510800 -330.32002 -330.32002 0.038893844 -0.044734925 0.035890338 0.12552612 -330.32002 0 510900 -330.32002 -330.32002 0.18585559 0.23389752 0.16262149 0.16104776 -330.32002 0 511000 -330.32002 -330.32002 -0.0041755878 -0.0042938155 -0.0042310013 -0.0040019466 -330.32002 0 511003 -330.32002 -330.32002 0.0028050502 0.002577591 0.0022579849 0.0035795746 -330.32002 0 Loop time of 1.34899 on 1 procs for 796 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 = -330.314946451 -330.320018498 -330.320018498 Force two-norm initial, final = 0.936304 7.72214e-06 Force max component initial, final = 0.897076 4.43681e-06 Final line search alpha, max atom move = 1 4.43681e-06 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1854 | 1.1854 | 1.1854 | 0.0 | 87.87 Neigh | 0.065116 | 0.065116 | 0.065116 | 0.0 | 4.83 Comm | 0.021377 | 0.021377 | 0.021377 | 0.0 | 1.58 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.01 Modify | 0.0007875 | 0.0007875 | 0.0007875 | 0.0 | 0.06 Other | | 0.07618 | | | 5.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 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 : 511003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511003 -330.35383 -330.35383 -182.52923 -39.918293 -30.224581 -477.44481 -330.35383 0 511100 -330.35636 -330.35636 -16.907901 -21.992793 -35.881893 7.1509846 -330.35636 0 511200 -330.35641 -330.35641 0.20323067 0.33591343 0.46596546 -0.19218688 -330.35641 0 511300 -330.35641 -330.35641 -0.14167745 0.52338169 -0.82251214 -0.1259019 -330.35641 0 511400 -330.35641 -330.35641 -0.26205715 -0.42955834 0.53284987 -0.88946297 -330.35641 0 511500 -330.35641 -330.35641 -0.023118798 -0.031826887 -0.032834874 -0.0046946326 -330.35641 0 511600 -330.35641 -330.35641 -0.00060023685 0.00021738415 7.818214e-05 -0.0020962768 -330.35641 0 511661 -330.35641 -330.35641 0.00019207043 0.00029020919 0.00053652339 -0.00025052129 -330.35641 0 Loop time of 1.2464 on 1 procs for 658 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 = -330.353827238 -330.356414112 -330.356414112 Force two-norm initial, final = 0.621251 8.68313e-07 Force max component initial, final = 0.591525 6.64594e-07 Final line search alpha, max atom move = 1 6.64594e-07 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96894 | 0.96894 | 0.96894 | 0.0 | 77.74 Neigh | 0.10973 | 0.10973 | 0.10973 | 0.0 | 8.80 Comm | 0.040529 | 0.040529 | 0.040529 | 0.0 | 3.25 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.01 Modify | 0.00072217 | 0.00072217 | 0.00072217 | 0.0 | 0.06 Other | | 0.1263 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 Neighbor list builds = 122 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 511661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511661 -330.36764 -330.36764 -47.655886 -46.057527 1.6023275 -98.512459 -330.36764 0 511700 -330.36794 -330.36794 4.8658887 3.5381194 -1.9921824 13.051729 -330.36794 0 511800 -330.36796 -330.36796 1.7462597 4.612219 2.2699059 -1.6433458 -330.36796 0 511900 -330.36797 -330.36797 1.4699283 -0.10623621 2.2648628 2.2511583 -330.36797 0 512000 -330.36797 -330.36797 0.040779798 -0.017319664 1.1811509 -1.0414918 -330.36797 0 512100 -330.36797 -330.36797 -0.54670452 -0.72420075 -0.18308955 -0.73282326 -330.36797 0 512200 -330.36797 -330.36797 -0.033649176 -0.052036768 0.044828133 -0.093738894 -330.36797 0 512300 -330.36797 -330.36797 -0.00074626194 -0.0039991411 0.0006494748 0.0011108805 -330.36797 0 512400 -330.36797 -330.36797 5.7413647e-08 -1.0527632e-06 -1.2186016e-06 2.4436058e-06 -330.36797 0 512500 -330.36797 -330.36797 5.8437898e-09 -1.073836e-08 1.3642251e-08 1.4627479e-08 -330.36797 0 512502 -330.36797 -330.36797 6.6906285e-09 -7.1299504e-09 2.4471072e-08 2.7307643e-09 -330.36797 0 Loop time of 1.01042 on 1 procs for 841 steps with 116 atoms 68.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.367635713 -330.367966093 -330.367966093 Force two-norm initial, final = 0.148938 3.42197e-11 Force max component initial, final = 0.122029 3.03104e-11 Final line search alpha, max atom move = 1 3.03104e-11 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8335 | 0.8335 | 0.8335 | 0.0 | 82.49 Neigh | 0.060066 | 0.060066 | 0.060066 | 0.0 | 5.94 Comm | 0.021347 | 0.021347 | 0.021347 | 0.0 | 2.11 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.02 Modify | 0.00085473 | 0.00085473 | 0.00085473 | 0.0 | 0.08 Other | | 0.09448 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 68 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 512502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512502 -330.35299 -330.35299 142.79763 -27.010951 59.029312 396.37454 -330.35299 0 512600 -330.35433 -330.35433 0.92274611 0.5894306 0.63273826 1.5460695 -330.35433 0 512700 -330.35434 -330.35434 0.022229184 0.24635813 0.1251371 -0.30480769 -330.35434 0 512800 -330.35434 -330.35434 -0.019489424 -0.019946132 -0.037521856 -0.0010002838 -330.35434 0 512900 -330.35434 -330.35434 -8.1142897e-06 0.00027455201 0.00036074966 -0.00065964454 -330.35434 0 513000 -330.35434 -330.35434 -1.5578037e-07 -1.8637103e-07 -1.3017528e-07 -1.5079481e-07 -330.35434 0 513008 -330.35434 -330.35434 -2.2205914e-09 2.4423293e-08 1.292025e-08 -4.4005318e-08 -330.35434 0 Loop time of 0.459852 on 1 procs for 506 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 = -330.352992435 -330.354336409 -330.354336409 Force two-norm initial, final = 0.518411 9.29054e-11 Force max component initial, final = 0.490971 5.45011e-11 Final line search alpha, max atom move = 1 5.45011e-11 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37401 | 0.37401 | 0.37401 | 0.0 | 81.33 Neigh | 0.019907 | 0.019907 | 0.019907 | 0.0 | 4.33 Comm | 0.013119 | 0.013119 | 0.013119 | 0.0 | 2.85 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.0004971 | 0.0004971 | 0.0004971 | 0.0 | 0.11 Other | | 0.05223 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 54 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 513008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513008 -330.31523 -330.31523 247.00514 -51.067491 99.791738 692.29117 -330.31523 0 513100 -330.3188 -330.3188 5.5926247 -44.784812 45.432 16.130687 -330.3188 0 513200 -330.31883 -330.31883 -1.5334929 -2.5587977 -2.7192431 0.67756215 -330.31883 0 513300 -330.31883 -330.31883 -0.37285129 -0.065220165 -1.4246955 0.37136184 -330.31883 0 513400 -330.31883 -330.31883 -0.2106755 -0.38255901 0.81329974 -1.0627672 -330.31883 0 513500 -330.31883 -330.31883 -0.027992132 0.08034722 -0.057852458 -0.10647116 -330.31883 0 513600 -330.31883 -330.31883 -0.00082572475 -0.00014918081 -0.00056492909 -0.0017630644 -330.31883 0 513668 -330.31883 -330.31883 -0.00015318859 -0.00016215741 -0.00015985339 -0.00013755496 -330.31883 0 Loop time of 1.04883 on 1 procs for 660 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 = -330.315231985 -330.318834652 -330.318834652 Force two-norm initial, final = 0.903808 1.20204e-06 Force max component initial, final = 0.857601 2.39884e-07 Final line search alpha, max atom move = 1 2.39884e-07 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86469 | 0.86469 | 0.86469 | 0.0 | 82.44 Neigh | 0.039982 | 0.039982 | 0.039982 | 0.0 | 3.81 Comm | 0.053881 | 0.053881 | 0.053881 | 0.0 | 5.14 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.01 Modify | 0.00063968 | 0.00063968 | 0.00063968 | 0.0 | 0.06 Other | | 0.08952 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 61 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 : 513668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513668 -330.26315 -330.26315 290.44267 -84.213291 121.35144 834.18985 -330.26315 0 513700 -330.26792 -330.26792 25.518094 57.364378 -12.868836 32.058739 -330.26792 0 513800 -330.26813 -330.26813 0.83407579 1.5344982 1.2291144 -0.26138522 -330.26813 0 513900 -330.26813 -330.26813 -0.47868119 -1.2722378 0.048350837 -0.21215661 -330.26813 0 514000 -330.26813 -330.26813 -0.19426695 -0.57170472 -0.087965525 0.076869403 -330.26813 0 514100 -330.26813 -330.26813 -0.02668847 -0.037472936 0.0072962373 -0.049888712 -330.26813 0 514200 -330.26813 -330.26813 -0.015734822 -0.028456342 0.0045016679 -0.023249792 -330.26813 0 514240 -330.26813 -330.26813 -0.010637906 -0.01500312 -0.0080521444 -0.0088584534 -330.26813 0 Loop time of 0.84406 on 1 procs for 572 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 = -330.263150808 -330.26813106 -330.26813106 Force two-norm initial, final = 1.09158 2.68769e-05 Force max component initial, final = 1.03356 1.85976e-05 Final line search alpha, max atom move = 1 1.85976e-05 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61428 | 0.61428 | 0.61428 | 0.0 | 72.78 Neigh | 0.088976 | 0.088976 | 0.088976 | 0.0 | 10.54 Comm | 0.016363 | 0.016363 | 0.016363 | 0.0 | 1.94 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.01 Modify | 0.00064278 | 0.00064278 | 0.00064278 | 0.0 | 0.08 Other | | 0.1237 | | | 14.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 90 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 514240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514240 -330.20383 -330.20383 301.47232 -106.74088 128.91011 882.24773 -330.20383 0 514300 -330.20914 -330.20914 -10.282395 6.5200437 -22.897616 -14.469612 -330.20914 0 514400 -330.20921 -330.20921 -0.045519183 -0.060992459 -0.039513094 -0.036051996 -330.20921 0 514500 -330.20921 -330.20921 -0.051832218 0.15775709 0.048878396 -0.36213213 -330.20921 0 514600 -330.20921 -330.20921 -0.047295556 0.015062821 -0.033444178 -0.12350531 -330.20921 0 514700 -330.20921 -330.20921 0.0075066131 0.088526137 0.077680714 -0.14368701 -330.20921 0 514800 -330.20921 -330.20921 8.638414e-05 9.3499165e-05 8.7612533e-05 7.8040722e-05 -330.20921 0 514900 -330.20921 -330.20921 6.4216556e-07 8.2533323e-07 4.3876738e-07 6.6239606e-07 -330.20921 0 514965 -330.20921 -330.20921 1.9528897e-08 3.276277e-09 2.8443295e-08 2.6867119e-08 -330.20921 0 Loop time of 0.8894 on 1 procs for 725 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 = -330.203834823 -330.209211822 -330.209211822 Force two-norm initial, final = 1.15647 4.99393e-11 Force max component initial, final = 1.09332 3.52529e-11 Final line search alpha, max atom move = 1 3.52529e-11 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71864 | 0.71864 | 0.71864 | 0.0 | 80.80 Neigh | 0.026872 | 0.026872 | 0.026872 | 0.0 | 3.02 Comm | 0.019072 | 0.019072 | 0.019072 | 0.0 | 2.14 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.02 Modify | 0.00074744 | 0.00074744 | 0.00074744 | 0.0 | 0.08 Other | | 0.1239 | | | 13.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 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 : 514965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514965 -330.14306 -330.14306 294.54605 -110.54782 127.23071 866.95527 -330.14306 0 515000 -330.14786 -330.14786 -33.581058 -59.250167 -40.707298 -0.78570821 -330.14786 0 515100 -330.1481 -330.1481 -1.8448188 -2.5620166 1.0705232 -4.042963 -330.1481 0 515200 -330.1481 -330.1481 -0.65240844 -1.8675211 -0.74742747 0.65772322 -330.1481 0 515300 -330.1481 -330.1481 -0.9051233 -0.66017373 -0.9553569 -1.0998393 -330.1481 0 515400 -330.1481 -330.1481 0.01487208 0.015502163 0.032158885 -0.003044807 -330.1481 0 515500 -330.1481 -330.1481 0.018877118 0.023380771 0.015860761 0.017389824 -330.1481 0 515532 -330.1481 -330.1481 0.0011074479 0.003275459 0.00067498827 -0.0006281035 -330.1481 0 Loop time of 0.582284 on 1 procs for 567 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 = -330.143060263 -330.148101259 -330.148101259 Force two-norm initial, final = 1.13665 1.10135e-05 Force max component initial, final = 1.07459 4.06175e-06 Final line search alpha, max atom move = 1 4.06175e-06 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4441 | 0.4441 | 0.4441 | 0.0 | 76.27 Neigh | 0.080528 | 0.080528 | 0.080528 | 0.0 | 13.83 Comm | 0.014885 | 0.014885 | 0.014885 | 0.0 | 2.56 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00050759 | 0.00050759 | 0.00050759 | 0.0 | 0.09 Other | | 0.04215 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 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 : 515532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515532 -330.0854 -330.0854 277.21365 -94.281742 119.87718 806.0455 -330.0854 0 515600 -330.0896 -330.0896 -14.570396 11.397693 -31.744741 -23.364139 -330.0896 0 515700 -330.08965 -330.08965 0.14980455 0.40785062 0.083441191 -0.041878147 -330.08965 0 515800 -330.08965 -330.08965 0.061289708 -0.10702883 0.12809869 0.16279927 -330.08965 0 515900 -330.08965 -330.08965 0.079547245 0.9086555 0.40298938 -1.0730031 -330.08965 0 516000 -330.08965 -330.08965 -0.0052384357 -0.016828095 0.022853196 -0.021740409 -330.08965 0 516100 -330.08965 -330.08965 1.0167887e-05 -0.00010730481 -2.6412824e-05 0.0001642213 -330.08965 0 516200 -330.08965 -330.08965 1.8876932e-08 3.8718798e-08 2.0469136e-08 -2.5571381e-09 -330.08965 0 516300 -330.08965 -330.08965 -1.0386215e-08 -1.9820199e-08 -1.8712157e-08 7.3737106e-09 -330.08965 0 516310 -330.08965 -330.08965 -3.1259333e-08 -2.7455072e-08 -3.7305235e-08 -2.9017691e-08 -330.08965 0 Loop time of 0.83452 on 1 procs for 778 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 = -330.085396578 -330.089653183 -330.089653183 Force two-norm initial, final = 1.05512 6.80085e-11 Force max component initial, final = 0.9993 4.62567e-11 Final line search alpha, max atom move = 1 4.62567e-11 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68356 | 0.68356 | 0.68356 | 0.0 | 81.91 Neigh | 0.028636 | 0.028636 | 0.028636 | 0.0 | 3.43 Comm | 0.019619 | 0.019619 | 0.019619 | 0.0 | 2.35 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.02 Modify | 0.00078988 | 0.00078988 | 0.00078988 | 0.0 | 0.09 Other | | 0.1018 | | | 12.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14722 ave 14722 max 14722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14722 Ave neighs/atom = 126.914 Neighbor list builds = 80 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 516310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516310 -330.03427 -330.03427 249.86205 -68.119091 107.4283 710.27693 -330.03427 0 516400 -330.03751 -330.03751 11.072061 10.421298 3.9305004 18.864384 -330.03751 0 516500 -330.03752 -330.03752 -0.69881401 -0.5834702 -0.50033237 -1.0126395 -330.03752 0 516600 -330.03752 -330.03752 0.28598097 0.32960096 0.21504045 0.31330151 -330.03752 0 516700 -330.03752 -330.03752 0.040307667 0.039485666 0.040288561 0.041148773 -330.03752 0 516800 -330.03752 -330.03752 0.00067684593 -0.00096452001 -0.00034894503 0.0033440028 -330.03752 0 516892 -330.03752 -330.03752 -0.00054647677 0.00029323407 -0.001236138 -0.00069652639 -330.03752 0 Loop time of 0.979987 on 1 procs for 582 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 = -330.034273307 -330.037522024 -330.037522024 Force two-norm initial, final = 0.927567 1.80538e-06 Force max component initial, final = 0.880751 1.53307e-06 Final line search alpha, max atom move = 1 1.53307e-06 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80287 | 0.80287 | 0.80287 | 0.0 | 81.93 Neigh | 0.054972 | 0.054972 | 0.054972 | 0.0 | 5.61 Comm | 0.03234 | 0.03234 | 0.03234 | 0.0 | 3.30 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00067878 | 0.00067878 | 0.00067878 | 0.0 | 0.07 Other | | 0.08902 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3427 ave 3427 max 3427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 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 : 516892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516892 -329.99183 -329.99183 209.87461 -46.695364 88.666768 587.65242 -329.99183 0 516900 -329.99337 -329.99337 111.44008 23.735056 208.48188 102.10331 -329.99337 0 517000 -329.99402 -329.99402 2.431161 4.5390433 2.9557338 -0.20129424 -329.99402 0 517100 -329.99403 -329.99403 1.7382356 2.6470916 0.24005361 2.3275616 -329.99403 0 517200 -329.99403 -329.99403 -0.078962567 -0.41799259 -0.0459176 0.22702249 -329.99403 0 517300 -329.99403 -329.99403 0.054960799 0.040677604 0.058969537 0.065235256 -329.99403 0 517400 -329.99403 -329.99403 -3.5219796e-05 2.537419e-05 0.00081472188 -0.00094575545 -329.99403 0 517500 -329.99403 -329.99403 2.3057992e-07 4.9814449e-06 -1.9598141e-06 -2.329891e-06 -329.99403 0 517600 -329.99403 -329.99403 8.0685517e-09 1.4771668e-07 -3.2268031e-08 -9.1242998e-08 -329.99403 0 517700 -329.99403 -329.99403 3.7797684e-09 1.8301587e-09 -6.609886e-09 1.6119033e-08 -329.99403 0 517735 -329.99403 -329.99403 2.6587462e-08 2.0317488e-08 3.5047962e-08 2.4396935e-08 -329.99403 0 Loop time of 1.38828 on 1 procs for 843 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 = -329.991833352 -329.9940291 -329.9940291 Force two-norm initial, final = 0.765824 5.98665e-11 Force max component initial, final = 0.728837 4.34748e-11 Final line search alpha, max atom move = 1 4.34748e-11 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.143 | 1.143 | 1.143 | 0.0 | 82.33 Neigh | 0.025234 | 0.025234 | 0.025234 | 0.0 | 1.82 Comm | 0.057812 | 0.057812 | 0.057812 | 0.0 | 4.16 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.01 Modify | 0.00094295 | 0.00094295 | 0.00094295 | 0.0 | 0.07 Other | | 0.1611 | | | 11.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 Neighbor list builds = 59 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 517735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517735 -329.95914 -329.95914 162.58647 -26.912694 65.647194 449.0249 -329.95914 0 517800 -329.96039 -329.96039 -0.99807885 2.4723207 -1.5369324 -3.9296249 -329.96039 0 517900 -329.96041 -329.96041 -0.42127124 -0.56830006 0.22236749 -0.91788115 -329.96041 0 518000 -329.96041 -329.96041 -0.73237155 0.70838633 -2.551107 -0.35439399 -329.96041 0 518100 -329.96041 -329.96041 0.74117691 0.53452856 0.70903189 0.97997028 -329.96041 0 518200 -329.96041 -329.96041 -0.00029452407 0.00065925774 -0.0014461617 -9.6668281e-05 -329.96041 0 518300 -329.96041 -329.96041 -3.658459e-05 -3.6756628e-05 -3.8252493e-05 -3.4744649e-05 -329.96041 0 518400 -329.96041 -329.96041 7.714416e-08 1.3851715e-07 3.091681e-07 -2.1625277e-07 -329.96041 0 518461 -329.96041 -329.96041 1.758853e-08 -1.3343195e-08 1.7715137e-08 4.8393648e-08 -329.96041 0 Loop time of 0.976886 on 1 procs for 726 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 = -329.959138858 -329.960407356 -329.960407356 Force two-norm initial, final = 0.583551 6.63847e-11 Force max component initial, final = 0.556998 6.00274e-11 Final line search alpha, max atom move = 1 6.00274e-11 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80834 | 0.80834 | 0.80834 | 0.0 | 82.75 Neigh | 0.052557 | 0.052557 | 0.052557 | 0.0 | 5.38 Comm | 0.050086 | 0.050086 | 0.050086 | 0.0 | 5.13 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00067472 | 0.00067472 | 0.00067472 | 0.0 | 0.07 Other | | 0.06511 | | | 6.66 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: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 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 : 518461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518461 -329.93698 -329.93698 113.98292 -3.1949372 42.311913 302.83178 -329.93698 0 518500 -329.93753 -329.93753 -10.174081 8.436062 -21.563669 -17.394636 -329.93753 0 518600 -329.93755 -329.93755 1.1038408 2.8319466 0.79334299 -0.31376712 -329.93755 0 518700 -329.93755 -329.93755 0.66642888 0.68454455 1.163345 0.15139712 -329.93755 0 518800 -329.93755 -329.93755 0.52997857 0.43428424 0.42052359 0.73512786 -329.93755 0 518900 -329.93755 -329.93755 -0.074126057 -0.073096789 -0.15218817 0.0029067908 -329.93755 0 519000 -329.93755 -329.93755 -0.0028290586 -0.0023262357 -0.0016213701 -0.0045395698 -329.93755 0 519100 -329.93755 -329.93755 -2.0981981e-05 -1.9174316e-05 -2.0508598e-06 -4.1720766e-05 -329.93755 0 519191 -329.93755 -329.93755 -2.9804938e-05 -1.9722825e-05 -2.4421209e-05 -4.5270781e-05 -329.93755 0 Loop time of 0.822807 on 1 procs for 730 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 = -329.936976332 -329.937546998 -329.937546998 Force two-norm initial, final = 0.392128 6.84163e-08 Force max component initial, final = 0.375702 5.61627e-08 Final line search alpha, max atom move = 1 5.61627e-08 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.647 | 0.647 | 0.647 | 0.0 | 78.63 Neigh | 0.019158 | 0.019158 | 0.019158 | 0.0 | 2.33 Comm | 0.058147 | 0.058147 | 0.058147 | 0.0 | 7.07 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.02 Modify | 0.00072527 | 0.00072527 | 0.00072527 | 0.0 | 0.09 Other | | 0.09763 | | | 11.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 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 : 519191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519191 -329.92614 -329.92614 58.791569 7.7414961 19.933547 148.69966 -329.92614 0 519200 -329.92625 -329.92625 52.889889 8.2716463 105.45156 44.946466 -329.92625 0 519300 -329.92628 -329.92628 0.83384409 3.6649674 1.260017 -2.4234521 -329.92628 0 519400 -329.92628 -329.92628 1.0522777 0.80328077 1.2650923 1.0884601 -329.92628 0 519500 -329.92628 -329.92628 -0.047562823 0.25821191 -0.29996948 -0.10093089 -329.92628 0 519600 -329.92628 -329.92628 -0.006584911 0.00076742061 0.010663467 -0.031185621 -329.92628 0 519700 -329.92628 -329.92628 -0.0017615005 0.002180087 0.00040662535 -0.007871214 -329.92628 0 519800 -329.92628 -329.92628 -0.00013631095 -1.7432137e-06 -0.00022188862 -0.00018530102 -329.92628 0 519899 -329.92628 -329.92628 -8.4910365e-07 3.6000637e-05 2.46944e-05 -6.3242348e-05 -329.92628 0 Loop time of 1.18831 on 1 procs for 708 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 = -329.926140611 -329.926278808 -329.926278808 Force two-norm initial, final = 0.192348 9.5762e-08 Force max component initial, final = 0.184499 7.84671e-08 Final line search alpha, max atom move = 1 7.84671e-08 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93698 | 0.93698 | 0.93698 | 0.0 | 78.85 Neigh | 0.04872 | 0.04872 | 0.04872 | 0.0 | 4.10 Comm | 0.05964 | 0.05964 | 0.05964 | 0.0 | 5.02 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.01 Modify | 0.00087452 | 0.00087452 | 0.00087452 | 0.0 | 0.07 Other | | 0.142 | | | 11.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 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 : 519899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519899 -329.92702 -329.92702 -5.1521015 -1.7715026 -1.9646839 -11.720118 -329.92702 0 519900 -329.92702 -329.92702 12.336374 12.02476 12.132574 12.851788 -329.92702 0 520000 -329.92703 -329.92703 1.1058368 1.6096345 1.3731837 0.33469236 -329.92703 0 520100 -329.92704 -329.92704 0.30960761 0.85892149 -0.67255327 0.74245462 -329.92704 0 520200 -329.92704 -329.92704 0.1470313 0.3297052 -0.12428925 0.23567796 -329.92704 0 520300 -329.92704 -329.92704 0.16503315 0.13431782 0.19096634 0.16981529 -329.92704 0 520339 -329.92704 -329.92704 -0.0012808489 0.0038104237 -0.013231146 0.0055781754 -329.92704 0 Loop time of 0.458051 on 1 procs for 440 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 = -329.927017916 -329.927035277 -329.927035277 Force two-norm initial, final = 0.023409 4.06362e-05 Force max component initial, final = 0.0145425 1.64173e-05 Final line search alpha, max atom move = 1 1.64173e-05 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38487 | 0.38487 | 0.38487 | 0.0 | 84.02 Neigh | 0.0060153 | 0.0060153 | 0.0060153 | 0.0 | 1.31 Comm | 0.012177 | 0.012177 | 0.012177 | 0.0 | 2.66 Output | 8.8453e-05 | 8.8453e-05 | 8.8453e-05 | 0.0 | 0.02 Modify | 0.00050759 | 0.00050759 | 0.00050759 | 0.0 | 0.11 Other | | 0.05439 | | | 11.87 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: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 520339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520339 -329.93941 -329.93941 -66.199796 -6.3602843 -23.850553 -168.38855 -329.93941 0 520400 -329.93964 -329.93964 -0.09313713 -0.14155814 -1.0615067 0.92365342 -329.93964 0 520500 -329.93964 -329.93964 -0.00053971322 -0.29032366 0.082069826 0.20663469 -329.93964 0 520600 -329.93964 -329.93964 0.031149265 0.029689681 0.029436183 0.034321932 -329.93964 0 520700 -329.93964 -329.93964 0.0004491266 -0.00072074545 -0.00087320249 0.0029413277 -329.93964 0 520800 -329.93964 -329.93964 3.4697947e-07 3.2775351e-07 3.8244802e-07 3.3073688e-07 -329.93964 0 520871 -329.93964 -329.93964 -9.5439462e-09 -8.0960232e-09 -8.2014543e-09 -1.2334361e-08 -329.93964 0 Loop time of 0.634896 on 1 procs for 532 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 = -329.939409621 -329.939638561 -329.939638561 Force two-norm initial, final = 0.220617 2.25993e-11 Force max component initial, final = 0.208938 1.53046e-11 Final line search alpha, max atom move = 1 1.53046e-11 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55222 | 0.55222 | 0.55222 | 0.0 | 86.98 Neigh | 0.010191 | 0.010191 | 0.010191 | 0.0 | 1.61 Comm | 0.013824 | 0.013824 | 0.013824 | 0.0 | 2.18 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.01 Modify | 0.00057244 | 0.00057244 | 0.00057244 | 0.0 | 0.09 Other | | 0.058 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 520871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520871 -329.96268 -329.96268 -117.7033 8.4850336 -46.111588 -315.48336 -329.96268 0 520900 -329.96338 -329.96338 -21.336353 -37.38324 -10.907413 -15.718405 -329.96338 0 521000 -329.96341 -329.96341 0.83935893 1.8026007 0.84860953 -0.13313342 -329.96341 0 521100 -329.96341 -329.96341 0.48914854 -0.26963507 0.9115586 0.82552208 -329.96341 0 521200 -329.96341 -329.96341 0.53778855 1.0215639 0.86279078 -0.27098905 -329.96341 0 521300 -329.96341 -329.96341 -0.1822812 -0.16719154 -0.2705189 -0.10913316 -329.96341 0 521400 -329.96341 -329.96341 -0.27045859 -0.40099779 -0.54313156 0.13275359 -329.96341 0 521500 -329.96341 -329.96341 -0.026498744 -0.058001251 -0.048650013 0.027155033 -329.96341 0 521600 -329.96341 -329.96341 -0.40581032 -0.2531232 -0.51272648 -0.45158129 -329.96341 0 521700 -329.96341 -329.96341 0.0042181909 -0.0062736705 0.0014731954 0.017455048 -329.96341 0 521800 -329.96341 -329.96341 -5.4803684e-05 0.00024094697 0.0007667908 -0.0011721488 -329.96341 0 521900 -329.96341 -329.96341 -0.00053035775 -0.0011646896 -0.0007220421 0.00029565842 -329.96341 0 522000 -329.96341 -329.96341 1.1791975e-08 1.74666e-08 -1.8390263e-09 1.9748351e-08 -329.96341 0 Loop time of 1.29003 on 1 procs for 1129 steps with 116 atoms 77.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.962681995 -329.963413691 -329.963413691 Force two-norm initial, final = 0.411188 2.95258e-10 Force max component initial, final = 0.391431 7.33104e-11 Final line search alpha, max atom move = 0.5 3.66552e-11 Iterations, force evaluations = 1129 2258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0619 | 1.0619 | 1.0619 | 0.0 | 82.32 Neigh | 0.015641 | 0.015641 | 0.015641 | 0.0 | 1.21 Comm | 0.055561 | 0.055561 | 0.055561 | 0.0 | 4.31 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.02 Modify | 0.0013325 | 0.0013325 | 0.0013325 | 0.0 | 0.10 Other | | 0.1553 | | | 12.04 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: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 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 : 522000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 522000 -329.9961 -329.9961 -166.42239 25.585923 -68.801354 -456.05173 -329.9961 0 522100 -329.9976 -329.9976 -3.303235 3.5914515 -9.7237428 -3.7774139 -329.9976 0 522200 -329.9976 -329.9976 -0.082038717 -0.29073064 -0.4444957 0.48911019 -329.9976 0 522300 -329.9976 -329.9976 -0.05262862 -0.23295291 -0.016517562 0.091584616 -329.9976 0 522400 -329.9976 -329.9976 -0.056603484 -0.071304153 -0.039521012 -0.058985287 -329.9976 0 522500 -329.9976 -329.9976 8.4637255e-06 0.00033927468 -0.00036539095 5.1507442e-05 -329.9976 0 522600 -329.9976 -329.9976 6.6452694e-06 -1.9108813e-05 3.1353617e-05 7.6910034e-06 -329.9976 0 522700 -329.9976 -329.9976 1.3081895e-07 6.9273569e-08 1.2460162e-07 1.9858167e-07 -329.9976 0 522755 -329.9976 -329.9976 1.4757559e-08 2.5558685e-08 3.979747e-09 1.4734245e-08 -329.9976 0 Loop time of 1.03894 on 1 procs for 755 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 = -329.996102899 -329.997600056 -329.997600056 Force two-norm initial, final = 0.594182 3.97856e-11 Force max component initial, final = 0.565781 3.17017e-11 Final line search alpha, max atom move = 1 3.17017e-11 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85269 | 0.85269 | 0.85269 | 0.0 | 82.07 Neigh | 0.04083 | 0.04083 | 0.04083 | 0.0 | 3.93 Comm | 0.037341 | 0.037341 | 0.037341 | 0.0 | 3.59 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.01 Modify | 0.00087357 | 0.00087357 | 0.00087357 | 0.0 | 0.08 Other | | 0.1071 | | | 10.30 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: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 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 : 522755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 522755 -330.03908 -330.03908 -213.81383 36.716179 -89.408477 -588.74918 -330.03908 0 522800 -330.0415 -330.0415 -71.63309 -35.256883 -73.243025 -106.39936 -330.0415 0 522900 -330.04157 -330.04157 -0.62183514 -0.24678471 -0.83012939 -0.78859132 -330.04157 0 523000 -330.04157 -330.04157 -1.1079019 -2.291297 -0.49289067 -0.53951784 -330.04157 0 523100 -330.04157 -330.04157 -0.74125794 0.23955905 -1.2663512 -1.1969816 -330.04157 0 523200 -330.04157 -330.04157 -0.27568634 -0.44765901 -0.24498338 -0.13441664 -330.04157 0 523300 -330.04157 -330.04157 -0.064633171 -0.062010495 -0.050306936 -0.081582081 -330.04157 0 523400 -330.04157 -330.04157 -0.021546963 0.057424099 -0.062191501 -0.059873485 -330.04157 0 523497 -330.04157 -330.04157 0.0077954436 0.0011554921 0.0047962653 0.017434573 -330.04157 0 Loop time of 1.13914 on 1 procs for 742 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 = -330.039083316 -330.041570928 -330.041570928 Force two-norm initial, final = 0.766403 2.31525e-05 Force max component initial, final = 0.730299 2.1628e-05 Final line search alpha, max atom move = 1 2.1628e-05 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89895 | 0.89895 | 0.89895 | 0.0 | 78.91 Neigh | 0.059449 | 0.059449 | 0.059449 | 0.0 | 5.22 Comm | 0.021795 | 0.021795 | 0.021795 | 0.0 | 1.91 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.01 Modify | 0.00091648 | 0.00091648 | 0.00091648 | 0.0 | 0.08 Other | | 0.1579 | | | 13.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 523497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523497 -330.09066 -330.09066 -250.80237 53.330896 -104.05576 -701.68226 -330.09066 0 523500 -330.09114 -330.09114 277.02285 19.540381 224.93904 586.58911 -330.09114 0 523600 -330.09422 -330.09422 7.0701847 -0.58838162 9.8059659 11.99297 -330.09422 0 523700 -330.09423 -330.09423 1.5741279 1.9409581 1.2895243 1.4919012 -330.09423 0 523800 -330.09423 -330.09423 -0.80187238 -0.97523133 -0.646401 -0.7839848 -330.09423 0 523900 -330.09423 -330.09423 0.0095216054 -0.1094077 0.0076914018 0.13028112 -330.09423 0 523992 -330.09423 -330.09423 4.8782133e-05 -0.015822676 0.0076215189 0.0083475034 -330.09423 0 Loop time of 0.650183 on 1 procs for 495 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 = -330.090663106 -330.094227717 -330.094227717 Force two-norm initial, final = 0.912972 2.45367e-05 Force max component initial, final = 0.870221 1.9616e-05 Final line search alpha, max atom move = 1 1.9616e-05 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55531 | 0.55531 | 0.55531 | 0.0 | 85.41 Neigh | 0.018862 | 0.018862 | 0.018862 | 0.0 | 2.90 Comm | 0.014119 | 0.014119 | 0.014119 | 0.0 | 2.17 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.01 Modify | 0.00057936 | 0.00057936 | 0.00057936 | 0.0 | 0.09 Other | | 0.06121 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 523992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523992 -330.14871 -330.14871 -272.29555 75.296583 -112.26921 -779.91401 -330.14871 0 524000 -330.15218 -330.15218 -2.954739 6.0503873 -62.291867 47.377263 -330.15218 0 524100 -330.15319 -330.15319 5.1702077 4.7990239 -1.0576271 11.769226 -330.15319 0 524200 -330.15321 -330.15321 2.3751052 1.3374595 1.3294093 4.4584469 -330.15321 0 524300 -330.15321 -330.15321 -0.0055434829 -0.22707468 0.030833928 0.1796103 -330.15321 0 524400 -330.15321 -330.15321 0.0052067379 0.0081643756 0.0055848636 0.0018709744 -330.15321 0 524500 -330.15321 -330.15321 0.0051589869 0.036144806 0.0066870071 -0.027354852 -330.15321 0 524600 -330.15321 -330.15321 0.0018581199 0.0022868865 0.0016037145 0.0016837588 -330.15321 0 524700 -330.15321 -330.15321 1.2186326e-07 -0.00027332997 -0.00029316259 0.00056685815 -330.15321 0 524800 -330.15321 -330.15321 -1.1456e-06 -1.2036332e-06 -1.3968437e-06 -8.3632321e-07 -330.15321 0 524892 -330.15321 -330.15321 -2.1321248e-09 -1.0524308e-08 3.9246474e-08 -3.5118541e-08 -330.15321 0 Loop time of 1.29859 on 1 procs for 900 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 = -330.148705157 -330.153214235 -330.153214235 Force two-norm initial, final = 1.0156 6.78943e-11 Force max component initial, final = 0.967033 4.8653e-11 Final line search alpha, max atom move = 1 4.8653e-11 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0437 | 1.0437 | 1.0437 | 0.0 | 80.37 Neigh | 0.064909 | 0.064909 | 0.064909 | 0.0 | 5.00 Comm | 0.026668 | 0.026668 | 0.026668 | 0.0 | 2.05 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.02 Modify | 0.0010176 | 0.0010176 | 0.0010176 | 0.0 | 0.08 Other | | 0.1621 | | | 12.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14729 ave 14729 max 14729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14729 Ave neighs/atom = 126.974 Neighbor list builds = 114 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 524892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 524892 -330.20956 -330.20956 -278.55577 89.723479 -115.70667 -809.68411 -330.20956 0 524900 -330.21346 -330.21346 3.5668344 21.362642 -79.173661 68.511522 -330.21346 0 525000 -330.21462 -330.21462 -1.0987988 1.4646291 -2.8450203 -1.9160051 -330.21462 0 525100 -330.21463 -330.21463 0.68453885 0.78864944 3.1497953 -1.8848281 -330.21463 0 525200 -330.21463 -330.21463 -0.66315588 -0.98427714 -0.8443906 -0.16079991 -330.21463 0 525300 -330.21463 -330.21463 0.024468745 0.034421364 0.013987281 0.02499759 -330.21463 0 525400 -330.21463 -330.21463 0.00052146636 0.00054979123 0.00076072455 0.00025388329 -330.21463 0 525500 -330.21463 -330.21463 1.9480759e-05 -0.00010077301 2.7507184e-05 0.00013170811 -330.21463 0 525600 -330.21463 -330.21463 -1.9562262e-07 5.0140972e-07 1.4811706e-07 -1.2363946e-06 -330.21463 0 525655 -330.21463 -330.21463 8.3949828e-07 1.2071582e-06 5.768759e-07 7.3446077e-07 -330.21463 0 Loop time of 1.14691 on 1 procs for 763 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 = -330.209559741 -330.214631894 -330.214631894 Force two-norm initial, final = 1.05626 1.8936e-09 Force max component initial, final = 1.00371 1.49571e-09 Final line search alpha, max atom move = 1 1.49571e-09 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9425 | 0.9425 | 0.9425 | 0.0 | 82.18 Neigh | 0.072087 | 0.072087 | 0.072087 | 0.0 | 6.29 Comm | 0.018062 | 0.018062 | 0.018062 | 0.0 | 1.57 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.01 Modify | 0.00067258 | 0.00067258 | 0.00067258 | 0.0 | 0.06 Other | | 0.1134 | | | 9.89 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: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 Neighbor list builds = 78 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 525655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525655 -330.26798 -330.26798 -267.07739 91.060157 -113.54291 -778.74942 -330.26798 0 525700 -330.2728 -330.2728 -9.394997 -1.7462133 -16.849129 -9.5896491 -330.2728 0 525800 -330.27296 -330.27296 -11.297623 -22.515343 21.909939 -33.287465 -330.27296 0 525900 -330.27298 -330.27298 1.8525333 2.5027975 -0.69204968 3.746852 -330.27298 0 526000 -330.27298 -330.27298 0.43119926 -0.057449487 0.77717995 0.57386731 -330.27298 0 526100 -330.27298 -330.27298 0.12036578 0.6472827 0.048653944 -0.33483931 -330.27298 0 526200 -330.27298 -330.27298 -0.011508185 0.00066849096 -0.0194737 -0.015719346 -330.27298 0 526300 -330.27298 -330.27298 0.010774932 0.018371582 0.006129258 0.0078239549 -330.27298 0 526400 -330.27298 -330.27298 -3.9544271e-05 -3.6745723e-05 -4.1570384e-05 -4.0316706e-05 -330.27298 0 526500 -330.27298 -330.27298 3.5723518e-08 1.207766e-07 1.4590311e-07 -1.5950916e-07 -330.27298 0 526600 -330.27298 -330.27298 1.2395967e-09 2.84186e-09 2.3431395e-09 -1.4662094e-09 -330.27298 0 Loop time of 1.41503 on 1 procs for 945 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 = -330.267981794 -330.272981543 -330.272981543 Force two-norm initial, final = 1.01818 5.29215e-12 Force max component initial, final = 0.965139 3.52027e-12 Final line search alpha, max atom move = 1 3.52027e-12 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1464 | 1.1464 | 1.1464 | 0.0 | 81.02 Neigh | 0.11662 | 0.11662 | 0.11662 | 0.0 | 8.24 Comm | 0.046827 | 0.046827 | 0.046827 | 0.0 | 3.31 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.01 Modify | 0.01313 | 0.01313 | 0.01313 | 0.0 | 0.93 Other | | 0.09188 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 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 : 526600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526600 -330.31718 -330.31718 -231.81932 81.571683 -102.71441 -674.31521 -330.31718 0 526700 -330.32124 -330.32124 -1.6963815 -4.3955601 3.5066881 -4.2002724 -330.32124 0 526800 -330.32127 -330.32127 -0.16841562 -1.7389796 -1.0105563 2.244289 -330.32127 0 526900 -330.32127 -330.32127 -0.0010151122 0.029227762 0.06200632 -0.094279419 -330.32127 0 526905 -330.32127 -330.32127 -0.012170708 -0.01756525 -0.025688438 0.0067415627 -330.32127 0 Loop time of 0.491723 on 1 procs for 305 steps with 116 atoms 47.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.317177935 -330.321267651 -330.321267651 Force two-norm initial, final = 0.884134 4.87938e-05 Force max component initial, final = 0.835524 3.18259e-05 Final line search alpha, max atom move = 1 3.18259e-05 Iterations, force evaluations = 305 610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33215 | 0.33215 | 0.33215 | 0.0 | 67.55 Neigh | 0.073982 | 0.073982 | 0.073982 | 0.0 | 15.05 Comm | 0.036916 | 0.036916 | 0.036916 | 0.0 | 7.51 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.01 Modify | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.05 Other | | 0.04835 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 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 : 526905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526905 -330.34941 -330.34941 -161.28211 68.147627 -79.537123 -472.45682 -330.34941 0 527000 -330.3517 -330.3517 -4.4526704 -0.18468796 -6.3982582 -6.7750649 -330.3517 0 527100 -330.35172 -330.35172 0.56577573 -0.33665888 -0.71363303 2.7476191 -330.35172 0 527200 -330.35172 -330.35172 1.0468415 1.1066604 2.123866 -0.090001914 -330.35172 0 527300 -330.35172 -330.35172 0.014635237 0.020909339 0.035199711 -0.012203337 -330.35172 0 527400 -330.35172 -330.35172 0.015384621 0.032905726 0.010085559 0.0031625776 -330.35172 0 527500 -330.35172 -330.35172 0.0088564928 -0.016528289 0.02953362 0.013564147 -330.35172 0 527600 -330.35172 -330.35172 0.00060530462 0.0013893976 0.0001740717 0.00025244452 -330.35172 0 527700 -330.35172 -330.35172 -5.432985e-06 8.4508473e-06 -1.8200716e-05 -6.5490864e-06 -330.35172 0 527800 -330.35172 -330.35172 4.5182245e-09 3.1044682e-09 7.2715693e-09 3.1786359e-09 -330.35172 0 527892 -330.35172 -330.35172 2.4094509e-09 4.1008854e-09 2.1335568e-09 9.9391036e-10 -330.35172 0 Loop time of 0.799172 on 1 procs for 987 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 = -330.349410977 -330.351719232 -330.351719232 Force two-norm initial, final = 0.624012 6.90247e-12 Force max component initial, final = 0.585293 5.07835e-12 Final line search alpha, max atom move = 1 5.07835e-12 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66123 | 0.66123 | 0.66123 | 0.0 | 82.74 Neigh | 0.034643 | 0.034643 | 0.034643 | 0.0 | 4.33 Comm | 0.022058 | 0.022058 | 0.022058 | 0.0 | 2.76 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.02 Modify | 0.00089598 | 0.00089598 | 0.00089598 | 0.0 | 0.11 Other | | 0.08017 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 527892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527892 -330.35778 -330.35778 -33.63126 68.015167 -41.287022 -127.62192 -330.35778 0 527900 -330.35804 -330.35804 6.7504061 1.0481666 -3.4955898 22.698641 -330.35804 0 528000 -330.35816 -330.35816 2.955058 5.3384544 2.5166523 1.0100673 -330.35816 0 528100 -330.35816 -330.35816 -2.1863328 -2.1841803 -0.45308009 -3.9217381 -330.35816 0 528200 -330.35816 -330.35816 -1.2052677 0.045094875 -2.1534917 -1.5074064 -330.35816 0 528300 -330.35816 -330.35816 -0.028857401 0.17606181 -0.034219888 -0.22841412 -330.35816 0 528400 -330.35816 -330.35816 0.00028124992 -0.0025624587 -0.00067155663 0.0040777651 -330.35816 0 528500 -330.35816 -330.35816 7.6812e-05 -0.001110528 0.0015722714 -0.00023130739 -330.35816 0 528598 -330.35816 -330.35816 5.6340476e-06 5.6503002e-06 5.295197e-06 5.9566457e-06 -330.35816 0 Loop time of 0.579605 on 1 procs for 706 steps with 116 atoms 90.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.357777243 -330.358162092 -330.358162092 Force two-norm initial, final = 0.197725 1.602e-08 Force max component initial, final = 0.158078 7.37865e-09 Final line search alpha, max atom move = 1 7.37865e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47171 | 0.47171 | 0.47171 | 0.0 | 81.38 Neigh | 0.029173 | 0.029173 | 0.029173 | 0.0 | 5.03 Comm | 0.023468 | 0.023468 | 0.023468 | 0.0 | 4.05 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00062752 | 0.00062752 | 0.00062752 | 0.0 | 0.11 Other | | 0.05451 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14759 ave 14759 max 14759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14759 Ave neighs/atom = 127.233 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 : 528598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 528598 -330.33744 -330.33744 175.63023 103.70932 7.8515034 415.32986 -330.33744 0 528600 -330.33755 -330.33755 -11.231586 14.681371 20.927844 -69.303973 -330.33755 0 528700 -330.33895 -330.33895 -5.5922948 -7.6424158 -10.332639 1.1981705 -330.33895 0 528800 -330.33897 -330.33897 -1.3113156 0.32169325 -2.6160126 -1.6396273 -330.33897 0 528900 -330.33898 -330.33898 -0.51519714 -0.7114094 -0.40119133 -0.43299068 -330.33898 0 529000 -330.33898 -330.33898 0.61729423 0.84852367 0.52571095 0.47764808 -330.33898 0 529100 -330.33898 -330.33898 0.0026820889 0.022487321 0.020461366 -0.034902421 -330.33898 0 529200 -330.33898 -330.33898 0.0034469604 0.0044045556 0.0023098631 0.0036264623 -330.33898 0 529300 -330.33898 -330.33898 0.0009916892 0.00083542663 0.0014609698 0.00067867112 -330.33898 0 529400 -330.33898 -330.33898 0.00020275916 0.00026962192 0.00013275817 0.0002058974 -330.33898 0 529433 -330.33898 -330.33898 -5.3765248e-05 4.7730149e-05 -0.00014121193 -6.7813961e-05 -330.33898 0 Loop time of 0.826534 on 1 procs for 835 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 = -330.337441803 -330.338975839 -330.338975839 Force two-norm initial, final = 0.552425 2.03877e-07 Force max component initial, final = 0.514427 1.74939e-07 Final line search alpha, max atom move = 1 1.74939e-07 Iterations, force evaluations = 835 1669 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7085 | 0.7085 | 0.7085 | 0.0 | 85.72 Neigh | 0.029148 | 0.029148 | 0.029148 | 0.0 | 3.53 Comm | 0.023476 | 0.023476 | 0.023476 | 0.0 | 2.84 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.0007515 | 0.0007515 | 0.0007515 | 0.0 | 0.09 Other | | 0.06449 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3426 ave 3426 max 3426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 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 : 529433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529433 -330.29159 -330.29159 310.74137 81.82058 38.799084 811.60445 -330.29159 0 529500 -330.29638 -330.29638 10.443003 4.3287015 15.685372 11.314937 -330.29638 0 529600 -330.29643 -330.29643 -0.6431081 -0.96799021 -0.068668128 -0.89266594 -330.29643 0 529700 -330.29643 -330.29643 -0.23262466 -0.70907322 -0.35785166 0.36905089 -330.29643 0 529800 -330.29643 -330.29643 0.0022254021 -0.024734833 -0.03101194 0.062422979 -330.29643 0 529900 -330.29643 -330.29643 0.00053639354 0.00061895222 0.00057403386 0.00041619452 -330.29643 0 529976 -330.29643 -330.29643 1.9392099e-07 7.6709719e-05 -4.5822362e-05 -3.0305594e-05 -330.29643 0 Loop time of 0.759212 on 1 procs for 543 steps with 116 atoms 53.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.29159175 -330.296431075 -330.296431075 Force two-norm initial, final = 1.05192 1.31402e-07 Force max component initial, final = 1.00539 9.50618e-08 Final line search alpha, max atom move = 1 9.50618e-08 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67135 | 0.67135 | 0.67135 | 0.0 | 88.43 Neigh | 0.036056 | 0.036056 | 0.036056 | 0.0 | 4.75 Comm | 0.013515 | 0.013515 | 0.013515 | 0.0 | 1.78 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.01 Modify | 0.00052547 | 0.00052547 | 0.00052547 | 0.0 | 0.07 Other | | 0.03767 | | | 4.96 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: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 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 : 529976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529976 -330.22975 -330.22975 357.15933 18.150097 52.39302 1000.9349 -330.22975 0 530000 -330.23632 -330.23632 -13.615119 -75.170698 -14.302073 48.627415 -330.23632 0 530100 -330.23669 -330.23669 -4.1331383 -3.2961956 -0.11742649 -8.9857927 -330.23669 0 530200 -330.23671 -330.23671 -1.532878 -1.1060563 -1.4777482 -2.0148295 -330.23671 0 530300 -330.23671 -330.23671 -0.1136755 0.13763415 -0.06134686 -0.4173138 -330.23671 0 530400 -330.23671 -330.23671 -0.0039003849 -0.015938933 -0.0023021928 0.0065399709 -330.23671 0 530500 -330.23671 -330.23671 0.00091827333 0.0041749717 0.0041728221 -0.0055929738 -330.23671 0 530600 -330.23671 -330.23671 -0.00021012875 -0.00030266574 -0.00022718749 -0.00010053301 -330.23671 0 530700 -330.23671 -330.23671 4.0348459e-06 3.1876954e-05 6.1835163e-06 -2.5955933e-05 -330.23671 0 530800 -330.23671 -330.23671 -1.5951707e-07 -1.9244595e-07 -1.8245829e-07 -1.0364698e-07 -330.23671 0 530816 -330.23671 -330.23671 -6.2606904e-09 5.5208295e-09 -2.2134659e-08 -2.1682419e-09 -330.23671 0 Loop time of 0.871498 on 1 procs for 840 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 = -330.229747275 -330.236706983 -330.236706983 Force two-norm initial, final = 1.29174 4.1725e-11 Force max component initial, final = 1.24021 2.74327e-11 Final line search alpha, max atom move = 1 2.74327e-11 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70382 | 0.70382 | 0.70382 | 0.0 | 80.76 Neigh | 0.04929 | 0.04929 | 0.04929 | 0.0 | 5.66 Comm | 0.024081 | 0.024081 | 0.024081 | 0.0 | 2.76 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.02 Modify | 0.00095868 | 0.00095868 | 0.00095868 | 0.0 | 0.11 Other | | 0.09314 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 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 : 530816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 530816 -330.15925 -330.15925 366.12344 -38.919781 58.984214 1078.3059 -330.15925 0 530900 -330.16697 -330.16697 -39.295172 6.7927521 -27.883208 -96.795061 -330.16697 0 531000 -330.16702 -330.16702 2.3263916 2.8203218 0.8213833 3.3374697 -330.16702 0 531100 -330.16702 -330.16702 -0.12860586 -0.2054949 -0.11171075 -0.068611923 -330.16702 0 531200 -330.16702 -330.16702 0.34329076 0.31971047 0.47184993 0.23831188 -330.16702 0 531300 -330.16702 -330.16702 0.33466869 0.70890913 0.32656236 -0.031465413 -330.16702 0 531400 -330.16702 -330.16702 0.076120652 0.075954199 0.062398083 0.090009673 -330.16702 0 531500 -330.16702 -330.16702 0.18146489 0.072277037 0.19714842 0.27496923 -330.16702 0 531600 -330.16702 -330.16702 2.2504405e-05 -0.00044353781 0.00055484155 -4.3790526e-05 -330.16702 0 531700 -330.16702 -330.16702 -0.00012445195 -0.00013968296 -0.00011796546 -0.00011570744 -330.16702 0 531800 -330.16702 -330.16702 -1.6857499e-07 -9.5749183e-07 5.9011773e-07 -1.3835086e-07 -330.16702 0 531848 -330.16702 -330.16702 -1.5562926e-08 -6.8027266e-09 -1.6066275e-08 -2.3819778e-08 -330.16702 0 Loop time of 1.43259 on 1 procs for 1032 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 = -330.159246444 -330.167024516 -330.167024516 Force two-norm initial, final = 1.39202 4.48658e-11 Force max component initial, final = 1.33641 2.95143e-11 Final line search alpha, max atom move = 1 2.95143e-11 Iterations, force evaluations = 1032 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1931 | 1.1931 | 1.1931 | 0.0 | 83.28 Neigh | 0.070514 | 0.070514 | 0.070514 | 0.0 | 4.92 Comm | 0.058808 | 0.058808 | 0.058808 | 0.0 | 4.10 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.0010509 | 0.0010509 | 0.0010509 | 0.0 | 0.07 Other | | 0.1089 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 Neighbor list builds = 90 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 531848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531848 -330.08627 -330.08627 359.43185 -71.612516 63.881188 1086.0269 -330.08627 0 531900 -330.09367 -330.09367 -0.59700464 2.8431601 -2.0376501 -2.5965239 -330.09367 0 532000 -330.0939 -330.0939 -0.58384562 -1.1348664 -1.2839994 0.66732897 -330.0939 0 532100 -330.0939 -330.0939 0.018586179 0.050170714 -0.021485863 0.027073686 -330.0939 0 532200 -330.0939 -330.0939 -0.0073016912 -0.059393178 0.038824533 -0.0013364283 -330.0939 0 532300 -330.0939 -330.0939 -8.153502e-06 -0.00038826791 0.00023847723 0.00012533017 -330.0939 0 532400 -330.0939 -330.0939 -1.866174e-05 -1.5877098e-05 -1.0509699e-05 -2.9598424e-05 -330.0939 0 532500 -330.0939 -330.0939 -9.6169584e-08 -5.6038337e-08 -1.3503202e-07 -9.7438395e-08 -330.0939 0 532600 -330.0939 -330.0939 -9.9181072e-10 1.5824585e-10 -4.9792128e-11 -3.0838859e-09 -330.0939 0 532608 -330.0939 -330.0939 1.6820138e-09 -1.0819855e-09 -6.3998944e-10 6.7680165e-09 -330.0939 0 Loop time of 0.70903 on 1 procs for 760 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 = -330.086268502 -330.093900212 -330.093900212 Force two-norm initial, final = 1.40336 1.0009e-11 Force max component initial, final = 1.34632 8.3883e-12 Final line search alpha, max atom move = 1 8.3883e-12 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58464 | 0.58464 | 0.58464 | 0.0 | 82.46 Neigh | 0.030624 | 0.030624 | 0.030624 | 0.0 | 4.32 Comm | 0.018275 | 0.018275 | 0.018275 | 0.0 | 2.58 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.02 Modify | 0.00069118 | 0.00069118 | 0.00069118 | 0.0 | 0.10 Other | | 0.07466 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 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 : 532608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532608 -330.05699 -330.05699 165.91621 52.198817 -26.082502 471.63232 -330.05699 0 532700 -330.05844 -330.05844 20.401094 28.071697 9.9789431 23.152643 -330.05844 0 532800 -330.05846 -330.05846 1.290795 2.8768424 0.04603247 0.94950998 -330.05846 0 532900 -330.05846 -330.05846 -0.011384705 0.42442471 -0.23625373 -0.2223251 -330.05846 0 533000 -330.05846 -330.05846 -0.018711156 -0.055279485 0.0048538827 -0.0057078655 -330.05846 0 533100 -330.05846 -330.05846 5.8817154e-05 -0.00014008701 -0.0012835401 0.0016000786 -330.05846 0 533200 -330.05846 -330.05846 4.9409444e-07 1.2440323e-07 -1.5348983e-06 2.8927784e-06 -330.05846 0 533300 -330.05846 -330.05846 4.447349e-08 6.2568064e-08 -2.8588642e-07 3.5673883e-07 -330.05846 0 533384 -330.05846 -330.05846 -4.0334312e-10 -7.6867279e-10 -1.3484645e-09 9.0710798e-10 -330.05846 0 Loop time of 0.599695 on 1 procs for 776 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.056994966 -330.058459405 -330.058459405 Force two-norm initial, final = 0.611049 3.3443e-12 Force max component initial, final = 0.584824 1.67243e-12 Final line search alpha, max atom move = 1 1.67243e-12 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49645 | 0.49645 | 0.49645 | 0.0 | 82.78 Neigh | 0.026382 | 0.026382 | 0.026382 | 0.0 | 4.40 Comm | 0.018754 | 0.018754 | 0.018754 | 0.0 | 3.13 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00075316 | 0.00075316 | 0.00075316 | 0.0 | 0.13 Other | | 0.05721 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 533384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533384 -329.97811 -329.97811 359.23184 -65.694035 59.913192 1083.4764 -329.97811 0 533400 -329.98481 -329.98481 33.334193 199.31871 -68.210408 -31.105727 -329.98481 0 533500 -329.98534 -329.98534 -0.61712529 -0.0033469411 -1.1380644 -0.7099645 -329.98534 0 533600 -329.98535 -329.98535 -1.270605 -1.0650787 -3.0681865 0.32145026 -329.98535 0 533700 -329.98535 -329.98535 -0.030253155 -0.12407049 -0.16229917 0.1956102 -329.98535 0 533800 -329.98535 -329.98535 -0.0038183793 -0.04677905 0.0019525291 0.033371383 -329.98535 0 533900 -329.98535 -329.98535 -0.0072003029 0.0086769343 -0.0070848448 -0.023192998 -329.98535 0 533926 -329.98535 -329.98535 0.00018191133 0.0039527838 -0.0011164951 -0.0022905547 -329.98535 0 Loop time of 0.434501 on 1 procs for 542 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.978105653 -329.985350149 -329.985350149 Force two-norm initial, final = 1.39742 6.80197e-06 Force max component initial, final = 1.34369 4.9045e-06 Final line search alpha, max atom move = 1 4.9045e-06 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34955 | 0.34955 | 0.34955 | 0.0 | 80.45 Neigh | 0.029494 | 0.029494 | 0.029494 | 0.0 | 6.79 Comm | 0.014493 | 0.014493 | 0.014493 | 0.0 | 3.34 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.03 Modify | 0.00051403 | 0.00051403 | 0.00051403 | 0.0 | 0.12 Other | | 0.04033 | | | 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: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 80 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 533926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533926 -329.91361 -329.91361 331.62535 -56.632727 61.845334 989.66343 -329.91361 0 534000 -329.9194 -329.9194 -5.9033494 -2.7039002 -0.016722399 -14.989426 -329.9194 0 534100 -329.91951 -329.91951 -0.10307787 1.1016242 -0.40789953 -1.0029582 -329.91951 0 534200 -329.91951 -329.91951 -0.49871332 -1.5882369 0.46390137 -0.37180439 -329.91951 0 534300 -329.91951 -329.91951 -0.012548603 -0.33168955 0.14364398 0.15039975 -329.91951 0 534400 -329.91951 -329.91951 0.033616678 -0.028090133 0.065462701 0.063477466 -329.91951 0 534500 -329.91951 -329.91951 0.0073317358 -0.015897624 0.021100463 0.016792369 -329.91951 0 534600 -329.91951 -329.91951 0.0047784107 0.0024882654 0.0081615954 0.0036853713 -329.91951 0 534700 -329.91951 -329.91951 -9.4498907e-07 -3.2498429e-06 -2.4075394e-06 2.8224151e-06 -329.91951 0 534779 -329.91951 -329.91951 1.5716222e-07 9.476063e-07 -3.3832375e-07 -1.377959e-07 -329.91951 0 Loop time of 1.10935 on 1 procs for 853 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 = -329.913610294 -329.919509702 -329.919509702 Force two-norm initial, final = 1.27558 1.41977e-09 Force max component initial, final = 1.22769 1.17602e-09 Final line search alpha, max atom move = 1 1.17602e-09 Iterations, force evaluations = 853 1705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9231 | 0.9231 | 0.9231 | 0.0 | 83.21 Neigh | 0.024275 | 0.024275 | 0.024275 | 0.0 | 2.19 Comm | 0.019819 | 0.019819 | 0.019819 | 0.0 | 1.79 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.01 Modify | 0.0008359 | 0.0008359 | 0.0008359 | 0.0 | 0.08 Other | | 0.1412 | | | 12.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 534779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534779 -329.85857 -329.85857 289.2263 -52.618063 57.913339 862.38363 -329.85857 0 534800 -329.86268 -329.86268 50.49265 54.776339 165.72746 -69.025851 -329.86268 0 534900 -329.86296 -329.86296 -13.344727 -16.91918 -21.901253 -1.213747 -329.86296 0 535000 -329.86297 -329.86297 0.46268728 0.71221109 0.62865519 0.047195562 -329.86297 0 535100 -329.86297 -329.86297 0.11605371 -0.44202614 0.67399963 0.11618762 -329.86297 0 535200 -329.86297 -329.86297 -0.064824402 -0.17634772 0.035366805 -0.053492294 -329.86297 0 535300 -329.86297 -329.86297 0.024206633 0.035261723 0.014776767 0.02258141 -329.86297 0 535400 -329.86297 -329.86297 0.00021185416 -0.0016608042 0.0040359387 -0.001739572 -329.86297 0 535413 -329.86297 -329.86297 -0.001061949 0.0027759749 0.0005885367 -0.0065503586 -329.86297 0 Loop time of 0.700498 on 1 procs for 634 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 = -329.858569898 -329.862965989 -329.862965989 Force two-norm initial, final = 1.11124 9.13169e-06 Force max component initial, final = 1.07008 8.12703e-06 Final line search alpha, max atom move = 1 8.12703e-06 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56288 | 0.56288 | 0.56288 | 0.0 | 80.35 Neigh | 0.058992 | 0.058992 | 0.058992 | 0.0 | 8.42 Comm | 0.015893 | 0.015893 | 0.015893 | 0.0 | 2.27 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00061727 | 0.00061727 | 0.00061727 | 0.0 | 0.09 Other | | 0.06197 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 535413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535413 -329.81337 -329.81337 235.57581 -53.716905 48.456686 711.98765 -329.81337 0 535500 -329.81632 -329.81632 -1.2788139 -2.2723577 -0.55537665 -1.0087074 -329.81632 0 535600 -329.81633 -329.81633 1.1111776 1.9292496 0.55012565 0.85415761 -329.81633 0 535700 -329.81633 -329.81633 0.045049171 0.72858484 -0.39997816 -0.19345917 -329.81633 0 535800 -329.81633 -329.81633 -0.020956074 -0.027462619 -0.0025391912 -0.032866411 -329.81633 0 535900 -329.81633 -329.81633 -0.0054577177 -0.022430684 0.014332681 -0.0082751508 -329.81633 0 536000 -329.81633 -329.81633 -0.0030136156 -0.0029957631 0.016125385 -0.022170469 -329.81633 0 536100 -329.81633 -329.81633 -0.00032050743 -0.00062535488 0.0011867281 -0.0015228955 -329.81633 0 536200 -329.81633 -329.81633 1.2076457e-06 -4.283287e-07 -2.2735621e-06 6.3248279e-06 -329.81633 0 536300 -329.81633 -329.81633 -1.2006228e-08 -1.1819875e-08 3.6991285e-08 -6.1190093e-08 -329.81633 0 536340 -329.81633 -329.81633 1.4776553e-09 7.4213579e-11 2.2645622e-09 2.0941901e-09 -329.81633 0 Loop time of 0.84334 on 1 procs for 927 steps with 116 atoms 83.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.813370246 -329.816329736 -329.816329736 Force two-norm initial, final = 0.917796 6.78875e-12 Force max component initial, final = 0.883676 2.81115e-12 Final line search alpha, max atom move = 1 2.81115e-12 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67855 | 0.67855 | 0.67855 | 0.0 | 80.46 Neigh | 0.047811 | 0.047811 | 0.047811 | 0.0 | 5.67 Comm | 0.022223 | 0.022223 | 0.022223 | 0.0 | 2.64 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.02 Modify | 0.00085187 | 0.00085187 | 0.00085187 | 0.0 | 0.10 Other | | 0.09375 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 103 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 : 536340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 536340 -329.77792 -329.77792 182.3886 -42.444687 37.345208 552.26529 -329.77792 0 536400 -329.77966 -329.77966 -2.3360146 -0.94394088 -1.6592267 -4.4048763 -329.77966 0 536500 -329.77969 -329.77969 -0.39353091 0.80912262 -0.88029136 -1.109424 -329.77969 0 536600 -329.77969 -329.77969 -0.19718582 -0.87545643 0.0032560961 0.28064288 -329.77969 0 536700 -329.77969 -329.77969 -3.7577781e-05 -0.0015793716 0.0016170878 -0.0001504495 -329.77969 0 536800 -329.77969 -329.77969 -1.2110696e-05 -1.1717041e-05 -1.2653817e-05 -1.1961231e-05 -329.77969 0 536900 -329.77969 -329.77969 -4.5652702e-08 -1.6469049e-08 -8.9130641e-08 -3.1358416e-08 -329.77969 0 537000 -329.77969 -329.77969 7.5246861e-10 -4.6456445e-09 5.1899002e-09 1.7131501e-09 -329.77969 0 537045 -329.77969 -329.77969 2.5883386e-09 1.0060733e-08 -9.6909076e-10 -1.326626e-09 -329.77969 0 Loop time of 0.663831 on 1 procs for 705 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 = -329.777917991 -329.779690022 -329.779690022 Force two-norm initial, final = 0.711688 1.28252e-11 Force max component initial, final = 0.685574 1.24922e-11 Final line search alpha, max atom move = 1 1.24922e-11 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54812 | 0.54812 | 0.54812 | 0.0 | 82.57 Neigh | 0.033385 | 0.033385 | 0.033385 | 0.0 | 5.03 Comm | 0.03317 | 0.03317 | 0.03317 | 0.0 | 5.00 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.02 Modify | 0.00065494 | 0.00065494 | 0.00065494 | 0.0 | 0.10 Other | | 0.04839 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 89 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 : 537045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537045 -329.75251 -329.75251 134.44312 -13.784055 26.498814 390.6146 -329.75251 0 537100 -329.75338 -329.75338 -11.482539 -12.39376 -16.742677 -5.3111798 -329.75338 0 537200 -329.7534 -329.7534 -0.59609777 -0.36879896 -2.5894785 1.1699841 -329.7534 0 537300 -329.7534 -329.7534 -0.23561914 -0.29141927 0.037217308 -0.45265547 -329.7534 0 537400 -329.7534 -329.7534 -0.025127456 -0.037716634 -0.049154532 0.011488798 -329.7534 0 537500 -329.7534 -329.7534 -0.0049962233 -0.0069024648 0.03549285 -0.043579055 -329.7534 0 537600 -329.7534 -329.7534 -0.0001348886 3.1167014e-05 -0.00094902551 0.00051319269 -329.7534 0 537616 -329.7534 -329.7534 -0.00058606349 -0.00016190222 -0.0017834296 0.00018714141 -329.7534 0 Loop time of 0.402151 on 1 procs for 571 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.752506229 -329.753397639 -329.753397639 Force two-norm initial, final = 0.502239 2.26596e-06 Force max component initial, final = 0.484979 2.21454e-06 Final line search alpha, max atom move = 1 2.21454e-06 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33595 | 0.33595 | 0.33595 | 0.0 | 83.54 Neigh | 0.017119 | 0.017119 | 0.017119 | 0.0 | 4.26 Comm | 0.012218 | 0.012218 | 0.012218 | 0.0 | 3.04 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.03 Modify | 0.00051069 | 0.00051069 | 0.00051069 | 0.0 | 0.13 Other | | 0.03624 | | | 9.01 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: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 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 : 537616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537616 -329.73786 -329.73786 83.783941 10.742943 15.572446 225.03643 -329.73786 0 537700 -329.73816 -329.73816 3.185431 5.1232583 5.1622811 -0.72924657 -329.73816 0 537800 -329.73816 -329.73816 0.69701253 0.36878907 0.9863929 0.73585562 -329.73816 0 537900 -329.73817 -329.73817 1.356696 1.8315145 -0.27638103 2.5149547 -329.73817 0 538000 -329.73817 -329.73817 -0.19974292 -0.99511541 -0.55320634 0.94909298 -329.73817 0 538100 -329.73817 -329.73817 0.20293167 0.16616005 0.18851558 0.25411938 -329.73817 0 538200 -329.73817 -329.73817 0.081882487 0.069510255 0.078931539 0.097205667 -329.73817 0 538300 -329.73817 -329.73817 0.00084176681 -0.00091964933 -0.0026847356 0.0061296854 -329.73817 0 538353 -329.73817 -329.73817 0.00037094409 -0.0089479698 -0.0076047853 0.017665587 -329.73817 0 Loop time of 0.884414 on 1 procs for 737 steps with 116 atoms 63.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.737861003 -329.738166343 -329.738166343 Force two-norm initial, final = 0.289674 2.674e-05 Force max component initial, final = 0.279434 2.19357e-05 Final line search alpha, max atom move = 1 2.19357e-05 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76204 | 0.76204 | 0.76204 | 0.0 | 86.16 Neigh | 0.011654 | 0.011654 | 0.011654 | 0.0 | 1.32 Comm | 0.01675 | 0.01675 | 0.01675 | 0.0 | 1.89 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00072813 | 0.00072813 | 0.00072813 | 0.0 | 0.08 Other | | 0.09309 | | | 10.53 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: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 538353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538353 -329.73455 -329.73455 20.953392 6.3919859 4.0288272 52.439364 -329.73455 0 538400 -329.73458 -329.73458 -3.4534858 -4.2511242 -1.1802561 -4.929077 -329.73458 0 538500 -329.73458 -329.73458 0.80750186 1.0696294 1.1228772 0.22999902 -329.73458 0 538600 -329.73458 -329.73458 0.06044777 0.11033016 0.071455511 -0.00044236128 -329.73458 0 538700 -329.73458 -329.73458 0.048063343 0.13701603 0.05976871 -0.052594709 -329.73458 0 538800 -329.73458 -329.73458 0.00029423448 0.00364975 -0.0048448772 0.0020778307 -329.73458 0 538801 -329.73458 -329.73458 -0.019300879 -0.0082052291 -0.018872637 -0.03082477 -329.73458 0 Loop time of 0.688859 on 1 procs for 448 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 = -329.734550064 -329.734579378 -329.734579378 Force two-norm initial, final = 0.0694381 4.60718e-05 Force max component initial, final = 0.0651203 3.82788e-05 Final line search alpha, max atom move = 1 3.82788e-05 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54864 | 0.54864 | 0.54864 | 0.0 | 79.64 Neigh | 0.0084703 | 0.0084703 | 0.0084703 | 0.0 | 1.23 Comm | 0.010427 | 0.010427 | 0.010427 | 0.0 | 1.51 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.01 Modify | 0.00052047 | 0.00052047 | 0.00052047 | 0.0 | 0.08 Other | | 0.1207 | | | 17.52 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: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 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 : 538801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538801 -329.74263 -329.74263 -45.3348 -9.8860218 -7.4551625 -118.66322 -329.74263 0 538900 -329.74273 -329.74273 -1.0793383 -1.8261631 -1.2489311 -0.16292064 -329.74273 0 539000 -329.74273 -329.74273 -0.62999618 -0.92223806 -1.0412362 0.073485674 -329.74273 0 539100 -329.74273 -329.74273 -0.44215132 -0.72755359 -0.62423438 0.025334017 -329.74273 0 539200 -329.74273 -329.74273 0.013880539 0.025121203 0.080421808 -0.063901394 -329.74273 0 539300 -329.74273 -329.74273 -0.00019146628 -0.0021951745 -0.0032447296 0.0048655053 -329.74273 0 539400 -329.74273 -329.74273 -1.0272892e-05 -0.00026695398 -0.00026783826 0.00050397356 -329.74273 0 539500 -329.74273 -329.74273 -9.1455396e-07 -2.9529939e-05 3.6346634e-05 -9.5603565e-06 -329.74273 0 539600 -329.74273 -329.74273 1.4338218e-08 1.5722693e-08 1.5610753e-08 1.1681209e-08 -329.74273 0 539700 -329.74273 -329.74273 -4.8746378e-09 -3.39143e-08 3.4054968e-09 1.588489e-08 -329.74273 0 539720 -329.74273 -329.74273 -4.3833443e-09 -4.0119185e-09 -5.3095736e-09 -3.8285408e-09 -329.74273 0 Loop time of 1.30695 on 1 procs for 919 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 = -329.742627424 -329.742730407 -329.742730407 Force two-norm initial, final = 0.154054 1.04606e-11 Force max component initial, final = 0.147361 6.59335e-12 Final line search alpha, max atom move = 1 6.59335e-12 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0714 | 1.0714 | 1.0714 | 0.0 | 81.98 Neigh | 0.0083227 | 0.0083227 | 0.0083227 | 0.0 | 0.64 Comm | 0.050952 | 0.050952 | 0.050952 | 0.0 | 3.90 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.0010004 | 0.0010004 | 0.0010004 | 0.0 | 0.08 Other | | 0.1751 | | | 13.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 539720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539720 -329.7617 -329.7617 -98.806754 -2.5680891 -17.786553 -276.06562 -329.7617 0 539800 -329.76219 -329.76219 -0.4897246 -0.15114268 -4.8901827 3.5721516 -329.76219 0 539900 -329.76219 -329.76219 -1.2463609 -2.134384 -0.69167898 -0.91301983 -329.76219 0 540000 -329.76219 -329.76219 -0.0019799359 0.011307417 0.027039281 -0.044286506 -329.76219 0 540100 -329.76219 -329.76219 -0.013250152 -0.012907936 -0.013779419 -0.0130631 -329.76219 0 540200 -329.76219 -329.76219 1.3529779e-05 1.9313275e-05 6.2429626e-06 1.50331e-05 -329.76219 0 540300 -329.76219 -329.76219 1.3899693e-07 2.8340496e-07 2.8764179e-07 -1.5405596e-07 -329.76219 0 540396 -329.76219 -329.76219 -6.5221802e-10 -5.7887697e-09 -1.045571e-10 3.9366728e-09 -329.76219 0 Loop time of 1.10331 on 1 procs for 676 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 = -329.761700178 -329.762193743 -329.762193743 Force two-norm initial, final = 0.355482 1.62418e-11 Force max component initial, final = 0.342816 7.18774e-12 Final line search alpha, max atom move = 1 7.18774e-12 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9266 | 0.9266 | 0.9266 | 0.0 | 83.98 Neigh | 0.033414 | 0.033414 | 0.033414 | 0.0 | 3.03 Comm | 0.032729 | 0.032729 | 0.032729 | 0.0 | 2.97 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00064158 | 0.00064158 | 0.00064158 | 0.0 | 0.06 Other | | 0.1098 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 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 : 540396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 540396 -329.79105 -329.79105 -141.17328 24.409437 -27.043731 -420.88555 -329.79105 0 540400 -329.79143 -329.79143 -358.35146 -600.02888 -396.55039 -78.475112 -329.79143 0 540500 -329.79219 -329.79219 -2.706914 -2.7681903 -3.0947398 -2.2578118 -329.79219 0 540600 -329.7922 -329.7922 -1.6978469 -1.6916569 -3.1380772 -0.26380672 -329.7922 0 540700 -329.7922 -329.7922 -1.0490116 -0.011016548 -2.0257258 -1.1102923 -329.7922 0 540800 -329.7922 -329.7922 0.31549857 0.31000541 0.27528424 0.36120607 -329.7922 0 540900 -329.7922 -329.7922 -0.0392302 -0.26767897 0.22514513 -0.075156756 -329.7922 0 541000 -329.7922 -329.7922 0.024906719 0.047286371 0.16759939 -0.14016561 -329.7922 0 541100 -329.7922 -329.7922 0.012694134 0.10744601 -0.16460007 0.095236455 -329.7922 0 541200 -329.7922 -329.7922 6.8334476e-05 -0.00013295761 -0.00095554108 0.0012935021 -329.7922 0 541300 -329.7922 -329.7922 -6.5036364e-05 -9.2590966e-05 -4.9042408e-05 -5.3475717e-05 -329.7922 0 541363 -329.7922 -329.7922 4.9148629e-07 5.4180857e-07 4.532639e-07 4.793864e-07 -329.7922 0 Loop time of 1.52853 on 1 procs for 967 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 = -329.791052024 -329.792198782 -329.792198782 Force two-norm initial, final = 0.542335 1.17327e-09 Force max component initial, final = 0.522606 6.72636e-10 Final line search alpha, max atom move = 1 6.72636e-10 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2917 | 1.2917 | 1.2917 | 0.0 | 84.50 Neigh | 0.021734 | 0.021734 | 0.021734 | 0.0 | 1.42 Comm | 0.055133 | 0.055133 | 0.055133 | 0.0 | 3.61 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.01 Modify | 0.00098133 | 0.00098133 | 0.00098133 | 0.0 | 0.06 Other | | 0.1588 | | | 10.39 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: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 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 : 541363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541363 -329.83013 -329.83013 -185.24062 42.247337 -36.09587 -561.87333 -329.83013 0 541400 -329.83214 -329.83214 69.177152 57.849259 72.000724 77.681474 -329.83214 0 541500 -329.83221 -329.83221 0.81097717 1.7046549 -2.8086406 3.5369173 -329.83221 0 541600 -329.83221 -329.83221 -1.1992974 -1.2160217 -3.3506566 0.96878607 -329.83221 0 541700 -329.83221 -329.83221 -0.28622811 0.068222096 -0.13496615 -0.79194028 -329.83221 0 541800 -329.83221 -329.83221 -0.049858965 -0.099763388 0.0085984486 -0.058411954 -329.83221 0 541900 -329.83221 -329.83221 0.00022645659 0.0056503145 0.0014908573 -0.0064618021 -329.83221 0 542000 -329.83221 -329.83221 1.9230853e-05 0.00037383984 -0.00041487726 9.8729977e-05 -329.83221 0 542100 -329.83221 -329.83221 1.8963166e-08 4.5144392e-05 -4.4140174e-05 -9.4732844e-07 -329.83221 0 542200 -329.83221 -329.83221 2.3171857e-08 1.4251088e-08 3.5868918e-08 1.9395566e-08 -329.83221 0 542289 -329.83221 -329.83221 -1.8000515e-09 -4.0275612e-09 -1.4254604e-09 5.2866981e-11 -329.83221 0 Loop time of 1.57269 on 1 procs for 926 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 = -329.83013428 -329.832207958 -329.832207958 Force two-norm initial, final = 0.724404 5.77528e-12 Force max component initial, final = 0.697579 4.99906e-12 Final line search alpha, max atom move = 1 4.99906e-12 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.287 | 1.287 | 1.287 | 0.0 | 81.84 Neigh | 0.10145 | 0.10145 | 0.10145 | 0.0 | 6.45 Comm | 0.024801 | 0.024801 | 0.024801 | 0.0 | 1.58 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.016584 | 0.016584 | 0.016584 | 0.0 | 1.05 Other | | 0.1427 | | | 9.07 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: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 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 : 542289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542289 -329.87899 -329.87899 -235.37207 40.310352 -45.050106 -701.37646 -329.87899 0 542300 -329.88169 -329.88169 -92.955622 -253.16202 97.990997 -123.69584 -329.88169 0 542400 -329.88227 -329.88227 3.8752972 4.8633455 4.901549 1.8609971 -329.88227 0 542500 -329.88228 -329.88228 -1.0053941 -1.3070181 0.44303608 -2.1522002 -329.88228 0 542600 -329.88228 -329.88228 -0.2776355 -0.73398293 -0.10484865 0.0059250804 -329.88228 0 542700 -329.88228 -329.88228 0.0011886297 -0.00084688037 -0.0019302534 0.0063430228 -329.88228 0 542721 -329.88228 -329.88228 -0.00058502377 0.0042706614 -0.0007076101 -0.0053181226 -329.88228 0 Loop time of 0.742813 on 1 procs for 432 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 = -329.878990631 -329.882284975 -329.882284975 Force two-norm initial, final = 0.902855 9.37486e-06 Force max component initial, final = 0.870629 6.60211e-06 Final line search alpha, max atom move = 1 6.60211e-06 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5923 | 0.5923 | 0.5923 | 0.0 | 79.74 Neigh | 0.046997 | 0.046997 | 0.046997 | 0.0 | 6.33 Comm | 0.023673 | 0.023673 | 0.023673 | 0.0 | 3.19 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.01 Modify | 0.00044084 | 0.00044084 | 0.00044084 | 0.0 | 0.06 Other | | 0.07932 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 542721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542721 -329.93796 -329.93796 -282.66064 33.298259 -51.596923 -829.68324 -329.93796 0 542800 -329.94264 -329.94264 -1.4868401 -0.59646844 -17.895235 14.031183 -329.94264 0 542900 -329.94268 -329.94268 -1.5224083 -2.0919678 -2.2894906 -0.18576648 -329.94268 0 543000 -329.94268 -329.94268 -0.69126141 -0.56282526 -0.40242279 -1.1085362 -329.94268 0 543100 -329.94268 -329.94268 -0.25327009 -0.40327201 0.010778564 -0.36731684 -329.94268 0 543200 -329.94268 -329.94268 -0.00064686764 -0.0023641792 0.0028737805 -0.0024502042 -329.94268 0 543300 -329.94268 -329.94268 9.8437676e-05 0.00011274587 8.5269861e-05 9.7297295e-05 -329.94268 0 543367 -329.94268 -329.94268 -1.2850628e-07 2.7107549e-06 1.283139e-06 -4.3794128e-06 -329.94268 0 Loop time of 1.09313 on 1 procs for 646 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 = -329.937964724 -329.942684657 -329.942684657 Force two-norm initial, final = 1.06675 7.38821e-09 Force max component initial, final = 1.02968 5.43573e-09 Final line search alpha, max atom move = 1 5.43573e-09 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88517 | 0.88517 | 0.88517 | 0.0 | 80.98 Neigh | 0.095403 | 0.095403 | 0.095403 | 0.0 | 8.73 Comm | 0.033365 | 0.033365 | 0.033365 | 0.0 | 3.05 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00071716 | 0.00071716 | 0.00071716 | 0.0 | 0.07 Other | | 0.07836 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 543367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543367 -330.00665 -330.00665 -314.17195 38.236894 -52.82109 -927.93165 -330.00665 0 543400 -330.01241 -330.01241 1.3106002 4.6479986 5.3878292 -6.1040273 -330.01241 0 543500 -330.01273 -330.01273 -0.62805945 -0.34384493 -1.1092508 -0.43108258 -330.01273 0 543600 -330.01275 -330.01275 -0.64667326 -0.77376881 -1.1269837 -0.039267265 -330.01275 0 543700 -330.01275 -330.01275 0.44152694 0.49403183 0.80991017 0.02063882 -330.01275 0 543800 -330.01275 -330.01275 0.014680973 -0.12474342 0.34373453 -0.17494819 -330.01275 0 543900 -330.01275 -330.01275 0.021087509 0.072375367 -0.050077793 0.040964953 -330.01275 0 544000 -330.01275 -330.01275 0.10977471 0.081209116 0.15521732 0.092897676 -330.01275 0 544100 -330.01275 -330.01275 -0.0048217261 -0.086101453 0.065215783 0.0064204917 -330.01275 0 544200 -330.01275 -330.01275 -3.9984197e-05 -0.0010888332 0.00077866918 0.0001902114 -330.01275 0 544300 -330.01275 -330.01275 -1.4775935e-06 -2.8587988e-05 1.2205601e-05 1.1949606e-05 -330.01275 0 544400 -330.01275 -330.01275 9.8038987e-12 -6.0809794e-09 2.1797751e-08 -1.568736e-08 -330.01275 0 544493 -330.01275 -330.01275 1.7522516e-08 1.9343615e-08 1.6659512e-08 1.6564421e-08 -330.01275 0 Loop time of 1.60397 on 1 procs for 1126 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 = -330.006649621 -330.012746138 -330.012746138 Force two-norm initial, final = 1.19305 3.8698e-11 Force max component initial, final = 1.1513 2.39891e-11 Final line search alpha, max atom move = 1 2.39891e-11 Iterations, force evaluations = 1126 2252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3507 | 1.3507 | 1.3507 | 0.0 | 84.21 Neigh | 0.050166 | 0.050166 | 0.050166 | 0.0 | 3.13 Comm | 0.028262 | 0.028262 | 0.028262 | 0.0 | 1.76 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.01 Modify | 0.0011468 | 0.0011468 | 0.0011468 | 0.0 | 0.07 Other | | 0.1735 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 544493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544493 -330.08277 -330.08277 -326.8084 49.422718 -50.118102 -979.72981 -330.08277 0 544500 -330.08833 -330.08833 -40.727401 -53.542841 15.165254 -83.804615 -330.08833 0 544600 -330.08989 -330.08989 4.0864696 3.2896096 5.568477 3.4013222 -330.08989 0 544700 -330.0899 -330.0899 0.89884201 0.47489005 1.6972828 0.52435321 -330.0899 0 544800 -330.0899 -330.0899 0.48797815 -0.013087462 0.74399904 0.73302289 -330.0899 0 544900 -330.0899 -330.0899 -0.27256275 -0.9002103 0.030341873 0.052180182 -330.0899 0 545000 -330.0899 -330.0899 -0.043036787 -0.04522049 -0.030694805 -0.053195065 -330.0899 0 545100 -330.0899 -330.0899 -0.037687074 -0.050967547 -0.033221959 -0.028871715 -330.0899 0 545200 -330.0899 -330.0899 -0.00034362906 0.001613533 0.00051457824 -0.0031589985 -330.0899 0 545299 -330.0899 -330.0899 2.1967256e-07 -5.5072759e-07 -2.8044305e-07 1.4901883e-06 -330.0899 0 Loop time of 1.32499 on 1 procs for 806 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 = -330.082772064 -330.08989909 -330.08989909 Force two-norm initial, final = 1.26109 2.67502e-08 Force max component initial, final = 1.21522 7.42652e-09 Final line search alpha, max atom move = 1 7.42652e-09 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0256 | 1.0256 | 1.0256 | 0.0 | 77.41 Neigh | 0.077081 | 0.077081 | 0.077081 | 0.0 | 5.82 Comm | 0.099453 | 0.099453 | 0.099453 | 0.0 | 7.51 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.0091329 | 0.0091329 | 0.0091329 | 0.0 | 0.69 Other | | 0.1135 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 Neighbor list builds = 82 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 545299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545299 -330.16197 -330.16197 -326.76031 46.946384 -47.400072 -979.82725 -330.16197 0 545300 -330.16238 -330.16238 306.96201 468.71532 411.01539 41.155316 -330.16238 0 545400 -330.16953 -330.16953 12.235934 19.487077 5.2767708 11.943953 -330.16953 0 545500 -330.16958 -330.16958 1.7679967 1.220999 1.8220874 2.2609036 -330.16958 0 545600 -330.16958 -330.16958 0.0079678743 0.0064332474 -0.069922141 0.087392517 -330.16958 0 545700 -330.16958 -330.16958 0.0013182251 0.0027558027 0.0012880333 -8.9160831e-05 -330.16958 0 545800 -330.16958 -330.16958 5.3225238e-07 -1.1818379e-05 1.0378493e-06 1.2377287e-05 -330.16958 0 545900 -330.16958 -330.16958 -7.8253114e-07 -8.3398367e-07 -7.487821e-07 -7.6482765e-07 -330.16958 0 546000 -330.16958 -330.16958 6.7575353e-09 5.9866422e-09 6.6473181e-09 7.6386455e-09 -330.16958 0 546041 -330.16958 -330.16958 -1.0421968e-09 -2.8757975e-09 3.6903859e-10 -6.1983146e-10 -330.16958 0 Loop time of 1.25902 on 1 procs for 742 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 = -330.16196764 -330.169576367 -330.169576367 Force two-norm initial, final = 1.26308 4.10645e-12 Force max component initial, final = 1.21499 3.56408e-12 Final line search alpha, max atom move = 1 3.56408e-12 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0442 | 1.0442 | 1.0442 | 0.0 | 82.93 Neigh | 0.087262 | 0.087262 | 0.087262 | 0.0 | 6.93 Comm | 0.035859 | 0.035859 | 0.035859 | 0.0 | 2.85 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.01 Modify | 0.00074792 | 0.00074792 | 0.00074792 | 0.0 | 0.06 Other | | 0.09083 | | | 7.21 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: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 Neighbor list builds = 102 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 546041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 546041 -330.23832 -330.23832 -317.21999 20.768323 -45.601583 -926.82672 -330.23832 0 546100 -330.24552 -330.24552 12.11832 -6.0985818 34.00459 8.4489519 -330.24552 0 546200 -330.24567 -330.24567 28.807343 24.018318 46.963843 15.439868 -330.24567 0 546300 -330.24569 -330.24569 0.65139872 1.0199717 0.54752 0.38670442 -330.24569 0 546400 -330.24569 -330.24569 0.1074993 0.11153002 0.12895616 0.082011725 -330.24569 0 546500 -330.24569 -330.24569 0.1404454 0.029077508 -0.042631054 0.43488976 -330.24569 0 546600 -330.24569 -330.24569 1.6261756e-06 0.00022271282 0.00045991719 -0.00067775148 -330.24569 0 546700 -330.24569 -330.24569 -0.00040855858 -8.0144933e-05 -0.00022318878 -0.00092234202 -330.24569 0 546800 -330.24569 -330.24569 -1.42354e-05 -2.2353309e-05 -2.354954e-05 3.1966498e-06 -330.24569 0 546856 -330.24569 -330.24569 -4.3343505e-08 -1.565195e-07 1.7422362e-07 -1.4773463e-07 -330.24569 0 Loop time of 1.45094 on 1 procs for 815 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 = -330.238315743 -330.24568668 -330.24568668 Force two-norm initial, final = 1.19607 3.4854e-10 Force max component initial, final = 1.14895 2.15924e-10 Final line search alpha, max atom move = 1 2.15924e-10 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1983 | 1.1983 | 1.1983 | 0.0 | 82.59 Neigh | 0.11341 | 0.11341 | 0.11341 | 0.0 | 7.82 Comm | 0.023693 | 0.023693 | 0.023693 | 0.0 | 1.63 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.01 Modify | 0.016959 | 0.016959 | 0.016959 | 0.0 | 1.17 Other | | 0.09841 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14753 ave 14753 max 14753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14753 Ave neighs/atom = 127.181 Neighbor list builds = 144 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 : 546856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 546856 -330.30489 -330.30489 -290.7151 -23.036577 -41.097951 -808.01076 -330.30489 0 546900 -330.31086 -330.31086 -41.404967 8.8540076 -98.200588 -34.868322 -330.31086 0 547000 -330.31104 -330.31104 -1.4089184 -3.4078978 1.8935755 -2.7124328 -330.31104 0 547100 -330.31105 -330.31105 -0.40618544 -1.4468661 -0.3809483 0.60925804 -330.31105 0 547200 -330.31105 -330.31105 -0.60813731 -0.18032599 -1.0901101 -0.55397587 -330.31105 0 547300 -330.31105 -330.31105 0.00014534495 0.012864838 -0.00081627739 -0.011612526 -330.31105 0 547400 -330.31105 -330.31105 4.6418375e-07 -0.00016669543 0.00015414863 1.3939347e-05 -330.31105 0 547500 -330.31105 -330.31105 3.5683772e-07 2.27451e-06 -3.3450881e-06 2.1410913e-06 -330.31105 0 547539 -330.31105 -330.31105 -1.9344067e-07 -7.9279676e-08 6.2667068e-08 -5.6370941e-07 -330.31105 0 Loop time of 1.14473 on 1 procs for 683 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 = -330.304885988 -330.311053562 -330.311053562 Force two-norm initial, final = 1.04473 8.44967e-10 Force max component initial, final = 1.00139 6.98767e-10 Final line search alpha, max atom move = 1 6.98767e-10 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96076 | 0.96076 | 0.96076 | 0.0 | 83.93 Neigh | 0.059243 | 0.059243 | 0.059243 | 0.0 | 5.18 Comm | 0.057597 | 0.057597 | 0.057597 | 0.0 | 5.03 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.01 Modify | 0.00063181 | 0.00063181 | 0.00063181 | 0.0 | 0.06 Other | | 0.06638 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14776 ave 14776 max 14776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14776 Ave neighs/atom = 127.379 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 : 547539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547539 -330.35427 -330.35427 -228.04894 -64.671596 -26.888945 -592.58629 -330.35427 0 547600 -330.35798 -330.35798 6.8767232 13.813331 3.846566 2.9702725 -330.35798 0 547700 -330.35808 -330.35808 -1.2225603 -2.6216241 0.20324739 -1.2493042 -330.35808 0 547800 -330.35808 -330.35808 -1.283582 -1.1036879 -2.7195234 -0.027534735 -330.35808 0 547900 -330.35808 -330.35808 -0.11306859 2.3753737 -1.749613 -0.96496645 -330.35808 0 548000 -330.35808 -330.35808 0.0056729478 -0.01061693 0.0051482157 0.022487557 -330.35808 0 548100 -330.35808 -330.35808 0.026186943 0.036460866 -0.0081136208 0.050213584 -330.35808 0 548176 -330.35808 -330.35808 0.00051557938 0.0006832603 0.001016704 -0.00015322614 -330.35808 0 Loop time of 1.04114 on 1 procs for 637 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 = -330.354271901 -330.358079964 -330.358079964 Force two-norm initial, final = 0.771401 3.63587e-06 Force max component initial, final = 0.734218 1.2594e-06 Final line search alpha, max atom move = 1 1.2594e-06 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86369 | 0.86369 | 0.86369 | 0.0 | 82.96 Neigh | 0.027238 | 0.027238 | 0.027238 | 0.0 | 2.62 Comm | 0.028349 | 0.028349 | 0.028349 | 0.0 | 2.72 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.01 Modify | 0.00062919 | 0.00062919 | 0.00062919 | 0.0 | 0.06 Other | | 0.1211 | | | 11.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 68 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 548176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548176 -330.38004 -330.38004 -109.89648 -77.313944 5.1076305 -257.48313 -330.38004 0 548200 -330.38088 -330.38088 -0.73713511 -3.3138235 -2.9995074 4.1019255 -330.38088 0 548300 -330.38096 -330.38096 4.1663099 6.4359389 3.4907656 2.5722252 -330.38096 0 548400 -330.38097 -330.38097 -0.15316915 -0.10676306 -0.14800817 -0.20473624 -330.38097 0 548500 -330.38097 -330.38097 -0.046329779 0.029270556 -0.057917577 -0.11034232 -330.38097 0 548600 -330.38097 -330.38097 -0.00038563322 0.00058020937 -0.0034228613 0.0016857523 -330.38097 0 548700 -330.38097 -330.38097 0.0019760939 0.0015801275 0.0026331684 0.0017149859 -330.38097 0 548800 -330.38097 -330.38097 1.326526e-06 0.00012357777 4.8683957e-05 -0.00016828215 -330.38097 0 548900 -330.38097 -330.38097 -5.0676476e-07 -7.2445492e-07 -4.1688436e-07 -3.7895502e-07 -330.38097 0 548968 -330.38097 -330.38097 -7.8055357e-09 -1.5694384e-08 -6.3695741e-09 -1.3526491e-09 -330.38097 0 Loop time of 1.35994 on 1 procs for 792 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 = -330.380038496 -330.380968072 -330.380968072 Force two-norm initial, final = 0.34969 2.21394e-11 Force max component initial, final = 0.318953 1.94389e-11 Final line search alpha, max atom move = 1 1.94389e-11 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1317 | 1.1317 | 1.1317 | 0.0 | 83.22 Neigh | 0.03211 | 0.03211 | 0.03211 | 0.0 | 2.36 Comm | 0.080421 | 0.080421 | 0.080421 | 0.0 | 5.91 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.00084329 | 0.00084329 | 0.00084329 | 0.0 | 0.06 Other | | 0.1147 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 548968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548968 -330.37787 -330.37787 75.3134 -54.881491 66.920961 213.90073 -330.37787 0 549000 -330.37835 -330.37835 9.5569737 7.4469486 18.314139 2.9098331 -330.37835 0 549100 -330.37838 -330.37838 1.4585326 0.95758293 1.5091223 1.9088926 -330.37838 0 549200 -330.37838 -330.37838 0.27287768 -0.16183969 1.3433127 -0.36283996 -330.37838 0 549300 -330.37838 -330.37838 -0.21119716 -0.098822153 -0.3429896 -0.19177971 -330.37838 0 549400 -330.37838 -330.37838 0.049177102 0.050047543 0.035061019 0.062422743 -330.37838 0 549489 -330.37838 -330.37838 -0.00017631033 -0.0001512312 -0.00012752639 -0.00025017342 -330.37838 0 Loop time of 0.857506 on 1 procs for 521 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.37786786 -330.378379409 -330.378379409 Force two-norm initial, final = 0.29898 5.33863e-07 Force max component initial, final = 0.264937 3.09842e-07 Final line search alpha, max atom move = 1 3.09842e-07 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75784 | 0.75784 | 0.75784 | 0.0 | 88.38 Neigh | 0.016768 | 0.016768 | 0.016768 | 0.0 | 1.96 Comm | 0.012894 | 0.012894 | 0.012894 | 0.0 | 1.50 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.01 Modify | 0.0005188 | 0.0005188 | 0.0005188 | 0.0 | 0.06 Other | | 0.0694 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 549489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549489 -330.34974 -330.34974 210.81292 -62.702492 121.18182 573.95944 -330.34974 0 549500 -330.352 -330.352 -138.36632 -209.66187 -101.24155 -104.19555 -330.352 0 549600 -330.35232 -330.35232 4.2716279 12.419852 0.99281003 -0.59777848 -330.35232 0 549700 -330.35232 -330.35232 0.040379169 -0.40059978 0.043836283 0.477901 -330.35232 0 549800 -330.35232 -330.35232 0.0036518338 0.012653415 0.001329805 -0.0030277189 -330.35232 0 549900 -330.35232 -330.35232 0.0010416222 0.0008934679 0.00091881903 0.0013125797 -330.35232 0 550000 -330.35232 -330.35232 2.5593101e-07 2.3463961e-07 2.4450361e-07 2.886498e-07 -330.35232 0 550058 -330.35232 -330.35232 -1.892393e-09 2.7850992e-09 -3.5730916e-09 -4.8891866e-09 -330.35232 0 Loop time of 0.981428 on 1 procs for 569 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 = -330.349741824 -330.352323185 -330.352323185 Force two-norm initial, final = 0.759771 1.28378e-11 Force max component initial, final = 0.710945 6.05516e-12 Final line search alpha, max atom move = 1 6.05516e-12 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75614 | 0.75614 | 0.75614 | 0.0 | 77.05 Neigh | 0.055854 | 0.055854 | 0.055854 | 0.0 | 5.69 Comm | 0.036107 | 0.036107 | 0.036107 | 0.0 | 3.68 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.01 Modify | 0.00060344 | 0.00060344 | 0.00060344 | 0.0 | 0.06 Other | | 0.1326 | | | 13.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 550058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550058 -330.30463 -330.30463 267.9102 -92.734079 146.88161 749.58307 -330.30463 0 550100 -330.30865 -330.30865 7.4888715 8.3428003 -4.3241355 18.44795 -330.30865 0 550200 -330.30876 -330.30876 -6.1320461 -2.1925098 4.4870967 -20.690725 -330.30876 0 550300 -330.30877 -330.30877 0.22475339 0.3895914 0.17617865 0.10849012 -330.30877 0 550400 -330.30877 -330.30877 0.12235741 0.050998747 0.23581755 0.080255927 -330.30877 0 550500 -330.30877 -330.30877 0.031404856 0.086992848 0.018288054 -0.011066334 -330.30877 0 550600 -330.30877 -330.30877 0.0016176487 0.0019773773 0.00097881857 0.0018967501 -330.30877 0 550700 -330.30877 -330.30877 6.757412e-08 1.9791572e-07 -4.6971351e-08 5.1777989e-08 -330.30877 0 550780 -330.30877 -330.30877 6.3740774e-09 8.3631906e-09 7.8895991e-09 2.8694425e-09 -330.30877 0 Loop time of 1.21988 on 1 procs for 722 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 = -330.304628958 -330.308774491 -330.308774491 Force two-norm initial, final = 0.991046 2.52293e-11 Force max component initial, final = 0.928622 1.03655e-11 Final line search alpha, max atom move = 1 1.03655e-11 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0001 | 1.0001 | 1.0001 | 0.0 | 81.99 Neigh | 0.085449 | 0.085449 | 0.085449 | 0.0 | 7.00 Comm | 0.019379 | 0.019379 | 0.019379 | 0.0 | 1.59 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.01 Modify | 0.00073433 | 0.00073433 | 0.00073433 | 0.0 | 0.06 Other | | 0.114 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 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 : 550780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550780 -330.2501 -330.2501 285.27832 -116.40476 153.68684 818.55287 -330.2501 0 550800 -330.25449 -330.25449 34.691312 -1.5213108 41.84591 63.749336 -330.25449 0 550900 -330.25486 -330.25486 -0.27171047 1.2255943 1.0026351 -3.0433608 -330.25486 0 551000 -330.25486 -330.25486 0.012427344 0.14842978 -1.0757992 0.96465145 -330.25486 0 551100 -330.25486 -330.25486 0.009036762 0.0044105225 0.0035027332 0.01919703 -330.25486 0 551200 -330.25486 -330.25486 1.2724152e-05 4.7294889e-06 2.6388901e-05 7.0540653e-06 -330.25486 0 551300 -330.25486 -330.25486 1.3782443e-08 1.4030407e-08 1.5345334e-08 1.1971588e-08 -330.25486 0 551341 -330.25486 -330.25486 -5.390234e-10 -3.6969971e-09 2.4178647e-09 -3.379378e-10 -330.25486 0 Loop time of 0.893179 on 1 procs for 561 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 = -330.250100631 -330.254860008 -330.254860008 Force two-norm initial, final = 1.08285 6.23607e-12 Force max component initial, final = 1.01425 4.58302e-12 Final line search alpha, max atom move = 1 4.58302e-12 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70959 | 0.70959 | 0.70959 | 0.0 | 79.45 Neigh | 0.084568 | 0.084568 | 0.084568 | 0.0 | 9.47 Comm | 0.013756 | 0.013756 | 0.013756 | 0.0 | 1.54 Output | 0.00012255 | 0.00012255 | 0.00012255 | 0.0 | 0.01 Modify | 0.00055194 | 0.00055194 | 0.00055194 | 0.0 | 0.06 Other | | 0.08459 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14788 ave 14788 max 14788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14788 Ave neighs/atom = 127.483 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 : 551341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 551341 -330.19236 -330.19236 280.90816 -123.06619 148.59295 817.19773 -330.19236 0 551400 -330.19688 -330.19688 -20.896182 25.473813 -39.406641 -48.755717 -330.19688 0 551500 -330.19696 -330.19696 -0.17757669 -0.41113319 -0.47568556 0.35408868 -330.19696 0 551600 -330.19696 -330.19696 0.18993215 0.49178619 0.31893811 -0.24092785 -330.19696 0 551694 -330.19696 -330.19696 0.0001432147 0.0021120443 -0.0064028863 0.0047204862 -330.19696 0 Loop time of 0.631094 on 1 procs for 353 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 = -330.192357909 -330.196959718 -330.196959718 Force two-norm initial, final = 1.08064 1.10313e-05 Force max component initial, final = 1.01276 7.93611e-06 Final line search alpha, max atom move = 1 7.93611e-06 Iterations, force evaluations = 353 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48606 | 0.48606 | 0.48606 | 0.0 | 77.02 Neigh | 0.074509 | 0.074509 | 0.074509 | 0.0 | 11.81 Comm | 0.014315 | 0.014315 | 0.014315 | 0.0 | 2.27 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.01 Modify | 0.00037003 | 0.00037003 | 0.00037003 | 0.0 | 0.06 Other | | 0.05579 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 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 : 551694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 551694 -330.13633 -330.13633 264.80609 -108.86248 136.90224 766.37852 -330.13633 0 551700 -330.13907 -330.13907 73.797828 167.45325 -71.418983 125.35921 -330.13907 0 551800 -330.14028 -330.14028 5.2414664 1.4374604 7.7540858 6.532853 -330.14028 0 551900 -330.14028 -330.14028 -1.8884315 -0.36405098 -2.2116952 -3.0895484 -330.14028 0 552000 -330.14029 -330.14029 0.66147617 0.42160235 1.2511967 0.31162948 -330.14029 0 552100 -330.14029 -330.14029 -1.6015797e-06 -0.0037569568 0.0035410958 0.00021105625 -330.14029 0 552174 -330.14029 -330.14029 0.001036129 0.0091853643 0.0015644014 -0.0076413788 -330.14029 0 Loop time of 0.833835 on 1 procs for 480 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.136333328 -330.140285306 -330.140285306 Force two-norm initial, final = 1.0112 1.50784e-05 Force max component initial, final = 0.949967 1.13903e-05 Final line search alpha, max atom move = 1 1.13903e-05 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.652 | 0.652 | 0.652 | 0.0 | 78.19 Neigh | 0.068507 | 0.068507 | 0.068507 | 0.0 | 8.22 Comm | 0.049143 | 0.049143 | 0.049143 | 0.0 | 5.89 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.000525 | 0.000525 | 0.000525 | 0.0 | 0.06 Other | | 0.06357 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 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 : 552174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552174 -330.08583 -330.08583 240.12328 -79.622697 120.83699 679.15554 -330.08583 0 552200 -330.08873 -330.08873 -4.5099528 -1.8457795 8.876736 -20.560815 -330.08873 0 552300 -330.08888 -330.08888 -0.24611026 -0.19234771 -1.2901008 0.74411776 -330.08888 0 552400 -330.08888 -330.08888 0.077720648 0.015432686 0.055177259 0.162552 -330.08888 0 552500 -330.08888 -330.08888 0.04762604 0.014156492 0.050551483 0.078170144 -330.08888 0 552600 -330.08888 -330.08888 -0.0011120969 -0.0011648186 -0.00027232899 -0.0018991431 -330.08888 0 552700 -330.08888 -330.08888 -7.3388671e-09 -6.9260496e-09 -8.504557e-09 -6.5859946e-09 -330.08888 0 552755 -330.08888 -330.08888 -2.9116521e-09 -3.4895238e-09 3.0510859e-09 -8.2965185e-09 -330.08888 0 Loop time of 0.945767 on 1 procs for 581 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 = -330.085828483 -330.088880263 -330.088880263 Force two-norm initial, final = 0.892951 2.53854e-11 Force max component initial, final = 0.84201 1.02848e-11 Final line search alpha, max atom move = 1 1.02848e-11 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75174 | 0.75174 | 0.75174 | 0.0 | 79.48 Neigh | 0.033322 | 0.033322 | 0.033322 | 0.0 | 3.52 Comm | 0.046288 | 0.046288 | 0.046288 | 0.0 | 4.89 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00058889 | 0.00058889 | 0.00058889 | 0.0 | 0.06 Other | | 0.1137 | | | 12.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3427 ave 3427 max 3427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 Neighbor list builds = 47 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 552755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552755 -330.04345 -330.04345 204.42515 -50.459489 99.482954 564.25199 -330.04345 0 552800 -330.04549 -330.04549 -9.4014893 -33.824704 8.7644939 -3.1442576 -330.04549 0 552900 -330.04553 -330.04553 -0.38438737 -1.1452767 -0.18999338 0.18210794 -330.04553 0 553000 -330.04553 -330.04553 -2.0518982 -1.524268 -1.7937174 -2.8377091 -330.04553 0 553100 -330.04553 -330.04553 0.0044711882 -0.0054992216 -0.023067629 0.041980415 -330.04553 0 553200 -330.04553 -330.04553 -0.0024381268 -0.0045299297 -0.00059231818 -0.0021921325 -330.04553 0 553211 -330.04553 -330.04553 0.0010182318 -0.0010726618 -0.0024699857 0.0065973428 -330.04553 0 Loop time of 0.74939 on 1 procs for 456 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 = -330.043450359 -330.045533455 -330.045533455 Force two-norm initial, final = 0.739348 1.58185e-05 Force max component initial, final = 0.699681 8.18019e-06 Final line search alpha, max atom move = 1 8.18019e-06 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59307 | 0.59307 | 0.59307 | 0.0 | 79.14 Neigh | 0.049392 | 0.049392 | 0.049392 | 0.0 | 6.59 Comm | 0.024859 | 0.024859 | 0.024859 | 0.0 | 3.32 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.01 Modify | 0.000453 | 0.000453 | 0.000453 | 0.0 | 0.06 Other | | 0.08152 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 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 : 553211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553211 -330.01065 -330.01065 159.66818 -25.841094 73.624416 431.22121 -330.01065 0 553300 -330.01185 -330.01185 0.12711667 0.54717726 1.8754378 -2.0412651 -330.01185 0 553400 -330.01186 -330.01186 -0.39927038 0.097131716 -0.20410598 -1.0908369 -330.01186 0 553500 -330.01186 -330.01186 0.4362581 0.11411455 0.05037385 1.1442859 -330.01186 0 553600 -330.01186 -330.01186 -0.58458115 -0.31762347 -0.49422166 -0.94189832 -330.01186 0 553700 -330.01186 -330.01186 -0.074767361 -0.077106647 -0.13429528 -0.012900159 -330.01186 0 553800 -330.01186 -330.01186 -0.09246041 0.028136951 -0.20505208 -0.1004661 -330.01186 0 553900 -330.01186 -330.01186 -0.045247767 -0.075827842 -0.016367419 -0.043548039 -330.01186 0 554000 -330.01186 -330.01186 6.2499902e-05 -0.00010080086 0.00016870778 0.00011959279 -330.01186 0 554100 -330.01186 -330.01186 1.4499591e-06 -2.2540315e-05 5.6265176e-05 -2.9374984e-05 -330.01186 0 554133 -330.01186 -330.01186 -2.2427413e-07 -6.9316098e-07 4.2453962e-07 -4.0420103e-07 -330.01186 0 Loop time of 1.47069 on 1 procs for 922 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 = -330.010653993 -330.011861109 -330.011861109 Force two-norm initial, final = 0.563019 1.98035e-09 Force max component initial, final = 0.534806 8.59825e-10 Final line search alpha, max atom move = 1 8.59825e-10 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1813 | 1.1813 | 1.1813 | 0.0 | 80.32 Neigh | 0.057714 | 0.057714 | 0.057714 | 0.0 | 3.92 Comm | 0.05909 | 0.05909 | 0.05909 | 0.0 | 4.02 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.01 Modify | 0.016085 | 0.016085 | 0.016085 | 0.0 | 1.09 Other | | 0.1563 | | | 10.63 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: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 554133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 554133 -329.98838 -329.98838 111.07618 -2.4787242 46.824325 288.88293 -329.98838 0 554200 -329.98891 -329.98891 0.82669955 0.56134668 1.7693549 0.14939706 -329.98891 0 554300 -329.98891 -329.98891 -0.64836529 -0.72440124 -0.70109395 -0.51960069 -329.98891 0 554400 -329.98891 -329.98891 0.09648074 0.10064686 -0.0071392397 0.1959346 -329.98891 0 554500 -329.98891 -329.98891 0.12781957 0.26698835 -0.045382845 0.16185322 -329.98891 0 554600 -329.98891 -329.98891 -0.0014116108 -0.0016424622 -0.0019213955 -0.00067097448 -329.98891 0 554682 -329.98891 -329.98891 -7.975889e-05 -0.00048334063 0.00038769509 -0.00014363113 -329.98891 0 Loop time of 0.952115 on 1 procs for 549 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 = -329.988376787 -329.988914576 -329.988914576 Force two-norm initial, final = 0.375695 1.55909e-06 Force max component initial, final = 0.358323 5.9959e-07 Final line search alpha, max atom move = 1 5.9959e-07 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78587 | 0.78587 | 0.78587 | 0.0 | 82.54 Neigh | 0.059444 | 0.059444 | 0.059444 | 0.0 | 6.24 Comm | 0.014784 | 0.014784 | 0.014784 | 0.0 | 1.55 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.01 Modify | 0.0006144 | 0.0006144 | 0.0006144 | 0.0 | 0.06 Other | | 0.0913 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 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 : 554682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 554682 -329.97742 -329.97742 55.446874 6.7483339 20.919795 138.67249 -329.97742 0 554700 -329.97753 -329.97753 7.9961264 0.95660245 13.905503 9.1262742 -329.97753 0 554800 -329.97755 -329.97755 -0.63789447 -1.2705667 1.2069567 -1.8500734 -329.97755 0 554900 -329.97755 -329.97755 0.47593511 0.26192366 0.42774604 0.73813561 -329.97755 0 555000 -329.97755 -329.97755 0.00013595077 0.00089191239 0.00028631307 -0.00077037315 -329.97755 0 555100 -329.97755 -329.97755 4.512822e-06 3.8755152e-06 5.0462963e-06 4.6166546e-06 -329.97755 0 555200 -329.97755 -329.97755 3.2145087e-08 -1.8028693e-08 -4.8706976e-08 1.6317093e-07 -329.97755 0 555300 -329.97755 -329.97755 3.4589323e-09 1.8965454e-09 3.1782076e-09 5.3020439e-09 -329.97755 0 555341 -329.97755 -329.97755 -1.2513037e-08 9.8386747e-09 -1.0460309e-08 -3.6917478e-08 -329.97755 0 Loop time of 1.02956 on 1 procs for 659 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 = -329.977420295 -329.977545666 -329.977545666 Force two-norm initial, final = 0.180022 5.04285e-11 Force max component initial, final = 0.172022 4.57953e-11 Final line search alpha, max atom move = 1 4.57953e-11 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87355 | 0.87355 | 0.87355 | 0.0 | 84.85 Neigh | 0.030675 | 0.030675 | 0.030675 | 0.0 | 2.98 Comm | 0.015748 | 0.015748 | 0.015748 | 0.0 | 1.53 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.01 Modify | 0.00063348 | 0.00063348 | 0.00063348 | 0.0 | 0.06 Other | | 0.1088 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 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 : 555341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555341 -329.97816 -329.97816 -8.1411335 -3.0848036 -4.2890415 -17.049555 -329.97816 0 555400 -329.97818 -329.97818 -0.061290381 0.019773406 -0.15876666 -0.044877893 -329.97818 0 555500 -329.97818 -329.97818 0.012122939 0.0063665871 -0.19595263 0.22595486 -329.97818 0 555600 -329.97818 -329.97818 -0.0016754959 -0.12907087 0.045987265 0.078057118 -329.97818 0 555700 -329.97818 -329.97818 -1.2749678 -1.4082888 -0.96845759 -1.448157 -329.97818 0 555800 -329.97818 -329.97818 -0.04735884 0.016772928 -0.19091457 0.03206512 -329.97818 0 555900 -329.97818 -329.97818 -0.019147505 0.0059436503 0.018444789 -0.081830953 -329.97818 0 555917 -329.97818 -329.97818 0.0072865118 -0.031900772 0.029305295 0.024455012 -329.97818 0 Loop time of 0.902154 on 1 procs for 576 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 = -329.978159986 -329.978178287 -329.978178287 Force two-norm initial, final = 0.0289763 6.53974e-05 Force max component initial, final = 0.0211508 3.95744e-05 Final line search alpha, max atom move = 1 3.95744e-05 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79666 | 0.79666 | 0.79666 | 0.0 | 88.31 Neigh | 0.0054858 | 0.0054858 | 0.0054858 | 0.0 | 0.61 Comm | 0.01354 | 0.01354 | 0.01354 | 0.0 | 1.50 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.01 Modify | 0.0006001 | 0.0006001 | 0.0006001 | 0.0 | 0.07 Other | | 0.08575 | | | 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: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 16 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 : 555917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555917 -329.99042 -329.99042 -68.635001 -7.531529 -29.324456 -169.04902 -329.99042 0 556000 -329.99066 -329.99066 -0.24788087 -0.56595546 0.11796453 -0.29565168 -329.99066 0 556100 -329.99066 -329.99066 -0.093007692 -0.31416664 -0.084655895 0.11979946 -329.99066 0 556200 -329.99066 -329.99066 -0.031427714 -0.0021547255 0.047466447 -0.13959486 -329.99066 0 556287 -329.99066 -329.99066 -0.0060936576 -0.010769861 0.0051928464 -0.012703958 -329.99066 0 Loop time of 0.581068 on 1 procs for 370 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.990422044 -329.99065725 -329.99065725 Force two-norm initial, final = 0.222679 4.76811e-05 Force max component initial, final = 0.209712 1.57598e-05 Final line search alpha, max atom move = 1 1.57598e-05 Iterations, force evaluations = 370 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.472 | 0.472 | 0.472 | 0.0 | 81.23 Neigh | 0.0099864 | 0.0099864 | 0.0099864 | 0.0 | 1.72 Comm | 0.0089591 | 0.0089591 | 0.0089591 | 0.0 | 1.54 Output | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.01 Modify | 0.00036788 | 0.00036788 | 0.00036788 | 0.0 | 0.06 Other | | 0.0897 | | | 15.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 556287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556287 -330.01361 -330.01361 -120.0731 6.7291896 -54.719614 -312.22889 -330.01361 0 556300 -330.01428 -330.01428 -6.2315671 -6.4621643 -12.680476 0.44793883 -330.01428 0 556400 -330.01435 -330.01435 -1.0341782 5.6185188 4.4311681 -13.152222 -330.01435 0 556500 -330.01435 -330.01435 0.74046475 0.15162355 1.6326402 0.4371305 -330.01435 0 556600 -330.01435 -330.01435 -0.065712142 -0.5852385 0.33002439 0.058077682 -330.01435 0 556700 -330.01435 -330.01435 -0.043357402 -0.040537803 -0.050856417 -0.038677987 -330.01435 0 556800 -330.01435 -330.01435 -0.0005552604 -0.0010076205 -0.00015311959 -0.00050504111 -330.01435 0 556900 -330.01435 -330.01435 -3.4486072e-06 6.3211525e-06 -1.5342958e-05 -1.3240161e-06 -330.01435 0 557000 -330.01435 -330.01435 -7.5929915e-09 8.4430593e-08 -5.3115248e-09 -1.0189804e-07 -330.01435 0 557100 -330.01435 -330.01435 -1.5336239e-08 -4.3089866e-09 -1.7589678e-08 -2.4110053e-08 -330.01435 0 557160 -330.01435 -330.01435 1.3312453e-09 -1.1270966e-09 1.7050281e-09 3.4158044e-09 -330.01435 0 Loop time of 1.43126 on 1 procs for 873 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 = -330.013612268 -330.014348856 -330.014348856 Force two-norm initial, final = 0.408984 5.99562e-12 Force max component initial, final = 0.387309 4.23729e-12 Final line search alpha, max atom move = 1 4.23729e-12 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2001 | 1.2001 | 1.2001 | 0.0 | 83.85 Neigh | 0.038739 | 0.038739 | 0.038739 | 0.0 | 2.71 Comm | 0.021924 | 0.021924 | 0.021924 | 0.0 | 1.53 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.01 Modify | 0.00088739 | 0.00088739 | 0.00088739 | 0.0 | 0.06 Other | | 0.1695 | | | 11.84 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: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 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 : 557160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557160 -330.04699 -330.04699 -167.64369 25.36154 -79.967198 -448.32541 -330.04699 0 557200 -330.04844 -330.04844 24.059404 29.493108 35.93149 6.7536152 -330.04844 0 557300 -330.04847 -330.04847 -1.322086 -1.7564543 -1.0411226 -1.1686812 -330.04847 0 557400 -330.04847 -330.04847 -0.56683662 -0.45216432 -0.89097663 -0.35736889 -330.04847 0 557500 -330.04847 -330.04847 -0.007823875 -0.080752405 0.056962765 0.00031801467 -330.04847 0 557600 -330.04847 -330.04847 0.21324251 0.27465895 0.17447891 0.19058966 -330.04847 0 557700 -330.04847 -330.04847 0.05717922 0.043163148 0.1066289 0.021745616 -330.04847 0 557800 -330.04847 -330.04847 0.065498205 0.063582936 0.097584881 0.035326799 -330.04847 0 557900 -330.04847 -330.04847 0.0098622369 -0.062318702 0.043438899 0.048466514 -330.04847 0 558000 -330.04847 -330.04847 -0.0002331897 -0.00034319134 0.00022698074 -0.00058335848 -330.04847 0 558100 -330.04847 -330.04847 -0.0003037206 -0.00020915242 -0.001245839 0.00054382966 -330.04847 0 558200 -330.04847 -330.04847 -0.00030361249 -0.00050197248 -0.00038597625 -2.2888748e-05 -330.04847 0 558300 -330.04847 -330.04847 -3.5340442e-08 7.3817749e-08 6.5487749e-08 -2.4532682e-07 -330.04847 0 558302 -330.04847 -330.04847 -7.7722431e-07 -9.0394951e-07 -7.4123295e-07 -6.8649047e-07 -330.04847 0 Loop time of 1.76286 on 1 procs for 1142 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 = -330.046985989 -330.048472841 -330.048472841 Force two-norm initial, final = 0.586999 1.68272e-09 Force max component initial, final = 0.556074 1.12097e-09 Final line search alpha, max atom move = 1 1.12097e-09 Iterations, force evaluations = 1142 2284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5325 | 1.5325 | 1.5325 | 0.0 | 86.93 Neigh | 0.052265 | 0.052265 | 0.052265 | 0.0 | 2.96 Comm | 0.0272 | 0.0272 | 0.0272 | 0.0 | 1.54 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.01 Modify | 0.0011625 | 0.0011625 | 0.0011625 | 0.0 | 0.07 Other | | 0.1495 | | | 8.48 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: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 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 : 558302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558302 -330.08973 -330.08973 -210.82507 43.681838 -102.20024 -573.9568 -330.08973 0 558400 -330.09214 -330.09214 -6.2418759 -0.98926322 -6.5904678 -11.145897 -330.09214 0 558500 -330.09215 -330.09215 0.46853437 0.43906672 1.3690494 -0.40251303 -330.09215 0 558600 -330.09215 -330.09215 -0.7090726 -0.46166928 -0.16286941 -1.5026791 -330.09215 0 558700 -330.09215 -330.09215 -0.31958861 -0.2745256 -0.31846113 -0.3657791 -330.09215 0 558800 -330.09215 -330.09215 0.0026124443 0.00042376123 -0.00065514274 0.0080687143 -330.09215 0 558884 -330.09215 -330.09215 0.002710906 0.00096816007 0.0034187924 0.0037457655 -330.09215 0 Loop time of 1.00661 on 1 procs for 582 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 = -330.089727253 -330.092154118 -330.092154118 Force two-norm initial, final = 0.751249 7.10275e-06 Force max component initial, final = 0.711796 4.64574e-06 Final line search alpha, max atom move = 1 4.64574e-06 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86445 | 0.86445 | 0.86445 | 0.0 | 85.88 Neigh | 0.077091 | 0.077091 | 0.077091 | 0.0 | 7.66 Comm | 0.015993 | 0.015993 | 0.015993 | 0.0 | 1.59 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.01 Modify | 0.000633 | 0.000633 | 0.000633 | 0.0 | 0.06 Other | | 0.04834 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 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 : 558884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558884 -330.14037 -330.14037 -242.78411 67.833475 -118.73858 -677.44723 -330.14037 0 558900 -330.14345 -330.14345 -83.032713 -61.841795 42.434776 -229.69112 -330.14345 0 559000 -330.14377 -330.14377 -11.55626 -4.11516 -21.134637 -9.4189829 -330.14377 0 559100 -330.14378 -330.14378 0.49744778 0.39990003 0.5728342 0.5196091 -330.14378 0 559200 -330.14378 -330.14378 -0.60728351 -0.45509909 -0.69631388 -0.67043757 -330.14378 0 559300 -330.14378 -330.14378 0.016960236 0.003597174 0.006585704 0.040697831 -330.14378 0 559400 -330.14378 -330.14378 0.0021093309 0.0082737066 0.0023293697 -0.0042750836 -330.14378 0 559500 -330.14378 -330.14378 0.0012102141 0.0011424307 0.0013616445 0.0011265671 -330.14378 0 559600 -330.14378 -330.14378 -1.4003874e-06 5.6646e-05 -8.3323545e-05 2.2476382e-05 -330.14378 0 559700 -330.14378 -330.14378 9.0871738e-09 3.2720599e-08 -2.0874206e-08 1.5415128e-08 -330.14378 0 559775 -330.14378 -330.14378 4.6712765e-09 -3.1327278e-10 7.8928082e-09 6.4342942e-09 -330.14378 0 Loop time of 1.4717 on 1 procs for 891 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 = -330.14037188 -330.143781292 -330.143781292 Force two-norm initial, final = 0.887181 1.94061e-11 Force max component initial, final = 0.839987 9.78482e-12 Final line search alpha, max atom move = 1 9.78482e-12 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.241 | 1.241 | 1.241 | 0.0 | 84.32 Neigh | 0.078979 | 0.078979 | 0.078979 | 0.0 | 5.37 Comm | 0.051186 | 0.051186 | 0.051186 | 0.0 | 3.48 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.01 Modify | 0.00095057 | 0.00095057 | 0.00095057 | 0.0 | 0.06 Other | | 0.09937 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 559775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559775 -330.19623 -330.19623 -261.71613 90.585413 -130.39342 -745.34037 -330.19623 0 559800 -330.20013 -330.20013 -6.2174567 -6.6393566 -14.249169 2.2361552 -330.20013 0 559900 -330.20044 -330.20044 -0.69392496 1.0428783 -5.1504657 2.0258125 -330.20044 0 560000 -330.20045 -330.20045 -0.26503096 0.55462772 -0.61131354 -0.73840707 -330.20045 0 560100 -330.20045 -330.20045 -0.065831093 -0.33057685 0.17743723 -0.044353651 -330.20045 0 560200 -330.20045 -330.20045 -0.021092344 -3.382591e-05 -0.0013245224 -0.061918685 -330.20045 0 560300 -330.20045 -330.20045 0.015343749 0.021222083 0.037936643 -0.013127479 -330.20045 0 560400 -330.20045 -330.20045 0.017589495 0.0042462912 0.016671387 0.031850808 -330.20045 0 560469 -330.20045 -330.20045 0.00069873889 -0.0029748913 0.0020214225 0.0030496854 -330.20045 0 Loop time of 1.16712 on 1 procs for 694 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 = -330.196226356 -330.200453822 -330.200453822 Force two-norm initial, final = 0.977862 6.05344e-06 Force max component initial, final = 0.923979 3.78127e-06 Final line search alpha, max atom move = 1 3.78127e-06 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0003 | 1.0003 | 1.0003 | 0.0 | 85.71 Neigh | 0.048043 | 0.048043 | 0.048043 | 0.0 | 4.12 Comm | 0.01879 | 0.01879 | 0.01879 | 0.0 | 1.61 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.016338 | 0.016338 | 0.016338 | 0.0 | 1.40 Other | | 0.08352 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 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 : 560469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 560469 -330.25318 -330.25318 -266.36399 101.61842 -137.77557 -762.93482 -330.25318 0 560500 -330.25756 -330.25756 61.633098 39.571247 -3.3594146 148.68746 -330.25756 0 560600 -330.25779 -330.25779 -2.3490538 -10.978971 14.168172 -10.236363 -330.25779 0 560700 -330.2578 -330.2578 0.21417184 0.60972691 0.15879013 -0.12600151 -330.2578 0 560800 -330.2578 -330.2578 -0.078796547 -0.043323915 -0.26525878 0.07219305 -330.2578 0 560900 -330.2578 -330.2578 -0.11178865 0.21935263 -0.31543437 -0.23928422 -330.2578 0 561000 -330.2578 -330.2578 -0.098463462 -0.14932994 -0.037153773 -0.10890667 -330.2578 0 561100 -330.2578 -330.2578 -0.017932272 -0.068523624 0.027962271 -0.013235463 -330.2578 0 561200 -330.2578 -330.2578 0.00014460616 0.00080128137 0.0010858394 -0.0014533023 -330.2578 0 561300 -330.2578 -330.2578 6.5958614e-07 -8.381107e-06 3.0468547e-06 7.3130107e-06 -330.2578 0 561392 -330.2578 -330.2578 1.052448e-10 -1.2431182e-08 1.1541556e-09 1.159276e-08 -330.2578 0 Loop time of 1.55827 on 1 procs for 923 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 = -330.253175595 -330.25780238 -330.25780238 Force two-norm initial, final = 1.00368 3.99644e-11 Force max component initial, final = 0.945583 1.53997e-11 Final line search alpha, max atom move = 1 1.53997e-11 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2965 | 1.2965 | 1.2965 | 0.0 | 83.20 Neigh | 0.11954 | 0.11954 | 0.11954 | 0.0 | 7.67 Comm | 0.024691 | 0.024691 | 0.024691 | 0.0 | 1.58 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.01 Modify | 0.0010161 | 0.0010161 | 0.0010161 | 0.0 | 0.07 Other | | 0.1163 | | | 7.47 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: 14759 ave 14759 max 14759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14759 Ave neighs/atom = 127.233 Neighbor list builds = 102 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 561392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561392 -330.30551 -330.30551 -251.10782 100.22407 -138.11308 -715.43445 -330.30551 0 561400 -330.30884 -330.30884 -97.676014 -210.39146 -50.946191 -31.690392 -330.30884 0 561500 -330.30983 -330.30983 18.092857 30.074267 7.867054 16.337251 -330.30983 0 561600 -330.30985 -330.30985 0.020881553 -0.18544815 0.13583705 0.11225575 -330.30985 0 561700 -330.30985 -330.30985 -0.10886228 -0.23126175 -0.18896308 0.093638002 -330.30985 0 561800 -330.30985 -330.30985 -0.0039570823 -0.0027439506 -0.021030895 0.011903599 -330.30985 0 561900 -330.30985 -330.30985 0.0031069407 0.0029215808 0.0022969664 0.004102275 -330.30985 0 562000 -330.30985 -330.30985 -4.1684144e-05 -0.00010733793 -7.0785149e-05 5.3070649e-05 -330.30985 0 562100 -330.30985 -330.30985 -1.3011652e-08 -3.482871e-06 -3.7593555e-06 7.2031915e-06 -330.30985 0 562142 -330.30985 -330.30985 -8.6645063e-08 1.8478643e-06 -1.1856813e-06 -9.2211813e-07 -330.30985 0 Loop time of 1.23289 on 1 procs for 750 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 = -330.305507187 -330.309851665 -330.309851665 Force two-norm initial, final = 0.944968 3.59113e-09 Force max component initial, final = 0.886516 2.2886e-09 Final line search alpha, max atom move = 1 2.2886e-09 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9737 | 0.9737 | 0.9737 | 0.0 | 78.98 Neigh | 0.077831 | 0.077831 | 0.077831 | 0.0 | 6.31 Comm | 0.050617 | 0.050617 | 0.050617 | 0.0 | 4.11 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.00081277 | 0.00081277 | 0.00081277 | 0.0 | 0.07 Other | | 0.1298 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 72 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 562142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 562142 -330.34598 -330.34598 -207.05365 90.903717 -126.3707 -585.69397 -330.34598 0 562200 -330.3491 -330.3491 3.1208187 -0.94840429 14.666968 -4.3561072 -330.3491 0 562300 -330.34918 -330.34918 0.13661131 0.95173046 -1.6123163 1.0704198 -330.34918 0 562400 -330.34918 -330.34918 -0.50243028 -1.2517708 -0.72387982 0.46835981 -330.34918 0 562500 -330.34918 -330.34918 -0.10172264 -0.26899187 -0.031304246 -0.0048717948 -330.34918 0 562600 -330.34918 -330.34918 -0.006535557 -0.001364611 -0.023004317 0.0047622567 -330.34918 0 562642 -330.34918 -330.34918 -0.012328034 -0.0080745875 -0.0055902681 -0.023319248 -330.34918 0 Loop time of 0.82232 on 1 procs for 500 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 = -330.345978774 -330.349184851 -330.349184851 Force two-norm initial, final = 0.779448 3.30888e-05 Force max component initial, final = 0.7256 2.88949e-05 Final line search alpha, max atom move = 1 2.88949e-05 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60925 | 0.60925 | 0.60925 | 0.0 | 74.09 Neigh | 0.10213 | 0.10213 | 0.10213 | 0.0 | 12.42 Comm | 0.029807 | 0.029807 | 0.029807 | 0.0 | 3.62 Output | 9.1553e-05 | 9.1553e-05 | 9.1553e-05 | 0.0 | 0.01 Modify | 0.00050068 | 0.00050068 | 0.00050068 | 0.0 | 0.06 Other | | 0.08054 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 79 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 562642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 562642 -330.36675 -330.36675 -118.778 83.492852 -96.57297 -343.25388 -330.36675 0 562700 -330.36804 -330.36804 -6.744054 -0.012482152 -7.7328485 -12.486831 -330.36804 0 562800 -330.36809 -330.36809 1.0649161 0.75052164 1.6414289 0.80279788 -330.36809 0 562900 -330.36809 -330.36809 0.29748247 0.29675372 -0.32502773 0.92072141 -330.36809 0 563000 -330.36809 -330.36809 -0.11526733 0.2584463 -0.56864116 -0.035607137 -330.36809 0 563100 -330.36809 -330.36809 -0.016228583 -0.041622466 -0.02050701 0.013443726 -330.36809 0 563200 -330.36809 -330.36809 5.3573022e-05 -0.0019072956 -0.0013070709 0.0033750855 -330.36809 0 563300 -330.36809 -330.36809 -8.7551753e-05 -0.0028401148 -0.00070023086 0.0032776904 -330.36809 0 563400 -330.36809 -330.36809 -8.0233062e-08 4.9455348e-06 5.3860625e-06 -1.0572297e-05 -330.36809 0 563500 -330.36809 -330.36809 -1.2591195e-07 -8.5197322e-08 -1.0875877e-07 -1.8377977e-07 -330.36809 0 563535 -330.36809 -330.36809 -4.6789947e-08 -5.6869769e-08 -4.2323906e-08 -4.1176166e-08 -330.36809 0 Loop time of 1.39539 on 1 procs for 893 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 = -330.366753373 -330.368088303 -330.368088303 Force two-norm initial, final = 0.47181 1.03379e-10 Force max component initial, final = 0.425173 7.04182e-11 Final line search alpha, max atom move = 1 7.04182e-11 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1301 | 1.1301 | 1.1301 | 0.0 | 80.99 Neigh | 0.059923 | 0.059923 | 0.059923 | 0.0 | 4.29 Comm | 0.054066 | 0.054066 | 0.054066 | 0.0 | 3.87 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.01 Modify | 0.00086594 | 0.00086594 | 0.00086594 | 0.0 | 0.06 Other | | 0.1503 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 563535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563535 -330.36142 -330.36142 47.120277 105.74439 -45.811073 81.427519 -330.36142 0 563600 -330.36171 -330.36171 5.9278903 -3.3664179 19.24839 1.9016992 -330.36171 0 563700 -330.36173 -330.36173 -1.866821 -12.938472 -1.7706045 9.1086132 -330.36173 0 563800 -330.36173 -330.36173 -0.050781046 0.34336656 -0.1832342 -0.3124755 -330.36173 0 563900 -330.36173 -330.36173 -0.095294633 -0.12373516 -0.26676242 0.10461368 -330.36173 0 564000 -330.36173 -330.36173 0.059449947 0.065503491 0.071687103 0.041159246 -330.36173 0 564100 -330.36173 -330.36173 -0.0069772492 0.0022426219 0.00013961109 -0.023313981 -330.36173 0 564122 -330.36173 -330.36173 -0.000667223 -0.0017055193 -0.0022780455 0.0019818957 -330.36173 0 Loop time of 0.887907 on 1 procs for 587 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 = -330.361418504 -330.361730432 -330.361730432 Force two-norm initial, final = 0.186346 4.40757e-06 Force max component initial, final = 0.130966 2.82176e-06 Final line search alpha, max atom move = 1 2.82176e-06 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72388 | 0.72388 | 0.72388 | 0.0 | 81.53 Neigh | 0.060539 | 0.060539 | 0.060539 | 0.0 | 6.82 Comm | 0.029551 | 0.029551 | 0.029551 | 0.0 | 3.33 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00055909 | 0.00055909 | 0.00055909 | 0.0 | 0.06 Other | | 0.07326 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3427 ave 3427 max 3427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 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 : 564122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564122 -330.32662 -330.32662 265.60423 146.67199 7.8343299 642.30637 -330.32662 0 564200 -330.32979 -330.32979 1.4403962 -2.5267784 1.3279183 5.5200488 -330.32979 0 564300 -330.32985 -330.32985 1.6070596 1.8781378 0.71096852 2.2320726 -330.32985 0 564400 -330.32985 -330.32985 -0.0048992376 0.09833103 -0.13416611 0.021137371 -330.32985 0 564500 -330.32985 -330.32985 -0.00062449463 0.015468349 -0.024635482 0.0072936492 -330.32985 0 564600 -330.32985 -330.32985 -0.01226607 -0.039451262 -0.027342803 0.029995857 -330.32985 0 564700 -330.32985 -330.32985 -0.0048868351 0.001222147 -0.0067052093 -0.0091774429 -330.32985 0 564796 -330.32985 -330.32985 0.00023302915 0.00049382998 0.00084896133 -0.00064370386 -330.32985 0 Loop time of 1.14675 on 1 procs for 674 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 = -330.326616097 -330.329850142 -330.329850142 Force two-norm initial, final = 0.847823 2.76939e-06 Force max component initial, final = 0.795536 1.05178e-06 Final line search alpha, max atom move = 1 1.05178e-06 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97523 | 0.97523 | 0.97523 | 0.0 | 85.04 Neigh | 0.036127 | 0.036127 | 0.036127 | 0.0 | 3.15 Comm | 0.062127 | 0.062127 | 0.062127 | 0.0 | 5.42 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00072527 | 0.00072527 | 0.00072527 | 0.0 | 0.06 Other | | 0.07243 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3426 ave 3426 max 3426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 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 : 564796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564796 -330.26996 -330.26996 365.31591 103.94037 36.502131 955.50524 -330.26996 0 564800 -330.27171 -330.27171 -261.75109 -687.38533 -712.0096 614.14166 -330.27171 0 564900 -330.27641 -330.27641 -0.20998418 1.2479266 -0.58500632 -1.2928729 -330.27641 0 565000 -330.27644 -330.27644 -0.92546848 -1.9258073 -1.3590259 0.50842777 -330.27644 0 565100 -330.27644 -330.27644 -0.70085991 0.41044089 -0.72860127 -1.7844193 -330.27644 0 565200 -330.27645 -330.27645 -0.030487685 0.1131578 -0.30810293 0.10348208 -330.27645 0 565300 -330.27645 -330.27645 -0.0049064042 -0.0063196652 -0.007370257 -0.0010292905 -330.27645 0 565400 -330.27645 -330.27645 -0.0034794985 0.016658227 -0.016452969 -0.010643754 -330.27645 0 565500 -330.27645 -330.27645 -1.1037522e-05 0.0024448109 0.00068731602 -0.0031652395 -330.27645 0 565600 -330.27645 -330.27645 8.6429277e-08 1.5163172e-07 1.9083691e-07 -8.3180799e-08 -330.27645 0 565676 -330.27645 -330.27645 -2.0530529e-09 -7.4894289e-10 -5.320062e-09 -9.0153695e-11 -330.27645 0 Loop time of 1.48133 on 1 procs for 880 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 = -330.269957638 -330.276445555 -330.276445555 Force two-norm initial, final = 1.23863 1.07162e-11 Force max component initial, final = 1.18369 6.59249e-12 Final line search alpha, max atom move = 1 6.59249e-12 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2386 | 1.2386 | 1.2386 | 0.0 | 83.62 Neigh | 0.04848 | 0.04848 | 0.04848 | 0.0 | 3.27 Comm | 0.039734 | 0.039734 | 0.039734 | 0.0 | 2.68 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.01 Modify | 0.00095654 | 0.00095654 | 0.00095654 | 0.0 | 0.06 Other | | 0.1534 | | | 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: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 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 : 565676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 565676 -330.20029 -330.20029 394.16945 32.670851 48.820494 1101.017 -330.20029 0 565700 -330.2081 -330.2081 -3.5953309 16.61821 -10.288267 -17.115936 -330.2081 0 565800 -330.2085 -330.2085 2.9736729 -3.2193462 0.31698208 11.823383 -330.2085 0 565900 -330.20851 -330.20851 0.95974995 0.82115217 0.88472835 1.1733693 -330.20851 0 566000 -330.20851 -330.20851 -0.24022614 -0.094110828 -0.46589819 -0.16066939 -330.20851 0 566100 -330.20851 -330.20851 0.017172433 0.0069765147 0.026991341 0.017549442 -330.20851 0 566200 -330.20851 -330.20851 2.8658366e-06 1.2368238e-05 -3.1104319e-06 -6.6029634e-07 -330.20851 0 566300 -330.20851 -330.20851 2.3493612e-08 2.3830647e-07 -9.9670979e-08 -6.8154651e-08 -330.20851 0 566315 -330.20851 -330.20851 -5.4017077e-08 2.0930678e-07 -4.3632258e-07 6.4964576e-08 -330.20851 0 Loop time of 1.11562 on 1 procs for 639 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 = -330.200287588 -330.208514831 -330.208514831 Force two-norm initial, final = 1.42037 7.28538e-10 Force max component initial, final = 1.36431 5.4081e-10 Final line search alpha, max atom move = 1 5.4081e-10 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93202 | 0.93202 | 0.93202 | 0.0 | 83.54 Neigh | 0.064379 | 0.064379 | 0.064379 | 0.0 | 5.77 Comm | 0.017758 | 0.017758 | 0.017758 | 0.0 | 1.59 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.00076842 | 0.00076842 | 0.00076842 | 0.0 | 0.07 Other | | 0.1006 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 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 : 566315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566315 -330.12447 -330.12447 391.94 -27.71585 53.406313 1150.1295 -330.12447 0 566400 -330.13308 -330.13308 16.11303 -14.101527 13.342266 49.09835 -330.13308 0 566500 -330.13313 -330.13313 0.024174967 0.016846749 -0.0047559252 0.060434078 -330.13313 0 566600 -330.13314 -330.13314 0.69618988 0.71726999 0.76519974 0.6060999 -330.13314 0 566700 -330.13314 -330.13314 0.009161734 0.036356766 0.051741193 -0.060612757 -330.13314 0 566800 -330.13314 -330.13314 -0.0046822314 -0.022464726 -0.0012049542 0.0096229856 -330.13314 0 566900 -330.13314 -330.13314 -1.1545721e-05 4.9551895e-05 -3.4518385e-05 -4.9670673e-05 -330.13314 0 566975 -330.13314 -330.13314 -6.7895199e-08 3.1226604e-06 -1.6730691e-06 -1.6532769e-06 -330.13314 0 Loop time of 1.0821 on 1 procs for 660 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 = -330.124465963 -330.133136 -330.133136 Force two-norm initial, final = 1.48307 7.3494e-09 Force max component initial, final = 1.42556 3.87256e-09 Final line search alpha, max atom move = 1 3.87256e-09 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87338 | 0.87338 | 0.87338 | 0.0 | 80.71 Neigh | 0.094968 | 0.094968 | 0.094968 | 0.0 | 8.78 Comm | 0.050345 | 0.050345 | 0.050345 | 0.0 | 4.65 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.01 Modify | 0.00068951 | 0.00068951 | 0.00068951 | 0.0 | 0.06 Other | | 0.0626 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14726 ave 14726 max 14726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14726 Ave neighs/atom = 126.948 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 : 566975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566975 -330.04824 -330.04824 377.88239 -60.833708 56.352866 1138.128 -330.04824 0 567000 -330.05604 -330.05604 5.9834857 -12.563779 -16.656671 47.170907 -330.05604 0 567100 -330.05644 -330.05644 4.7276725 6.7665535 2.868218 4.5482458 -330.05644 0 567200 -330.05646 -330.05646 -0.36877692 0.68055728 -1.1515858 -0.63530228 -330.05646 0 567300 -330.05646 -330.05646 -0.33597495 -0.25576539 -0.47196557 -0.28019389 -330.05646 0 567400 -330.05646 -330.05646 0.1206671 -0.064894391 0.22054287 0.20635282 -330.05646 0 567500 -330.05646 -330.05646 0.0011500229 0.0025642541 -0.0079754249 0.0088612395 -330.05646 0 567600 -330.05646 -330.05646 5.8489078e-05 2.7671997e-05 0.00041506523 -0.00026727 -330.05646 0 567651 -330.05646 -330.05646 -8.8080116e-05 -0.00022701024 -1.3503672e-05 -2.3726435e-05 -330.05646 0 Loop time of 1.15928 on 1 procs for 676 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 = -330.048242447 -330.056464995 -330.056464995 Force two-norm initial, final = 1.46823 3.1464e-07 Force max component initial, final = 1.41108 2.81602e-07 Final line search alpha, max atom move = 1 2.81602e-07 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8805 | 0.8805 | 0.8805 | 0.0 | 75.95 Neigh | 0.083381 | 0.083381 | 0.083381 | 0.0 | 7.19 Comm | 0.063341 | 0.063341 | 0.063341 | 0.0 | 5.46 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.01 Modify | 0.00071883 | 0.00071883 | 0.00071883 | 0.0 | 0.06 Other | | 0.1312 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 567651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567651 -330.02294 -330.02294 151.47183 49.896105 -33.629864 438.14925 -330.02294 0 567700 -330.02415 -330.02415 8.9121021 16.513591 1.0544661 9.1682496 -330.02415 0 567800 -330.02417 -330.02417 -0.20270192 -0.1907438 0.20538966 -0.62275161 -330.02417 0 567900 -330.02417 -330.02417 0.4926766 0.37800053 0.65764933 0.44237994 -330.02417 0 568000 -330.02417 -330.02417 0.026456386 0.058479036 -0.025538371 0.046428492 -330.02417 0 568100 -330.02417 -330.02417 -0.0069269861 -0.0058292717 -0.0061121348 -0.0088395519 -330.02417 0 568200 -330.02417 -330.02417 -1.1618198e-06 4.0468786e-06 -7.7290136e-06 1.9667559e-07 -330.02417 0 568300 -330.02417 -330.02417 -2.496413e-07 -2.6543841e-07 -2.3137983e-07 -2.5210566e-07 -330.02417 0 568364 -330.02417 -330.02417 -2.5131817e-09 -4.9826709e-09 5.0491942e-09 -7.6060684e-09 -330.02417 0 Loop time of 1.14942 on 1 procs for 713 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 = -330.022936768 -330.024171416 -330.024171416 Force two-norm initial, final = 0.567958 1.35498e-11 Force max component initial, final = 0.54338 9.43217e-12 Final line search alpha, max atom move = 1 9.43217e-12 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9878 | 0.9878 | 0.9878 | 0.0 | 85.94 Neigh | 0.034055 | 0.034055 | 0.034055 | 0.0 | 2.96 Comm | 0.045474 | 0.045474 | 0.045474 | 0.0 | 3.96 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.01 Modify | 0.00071836 | 0.00071836 | 0.00071836 | 0.0 | 0.06 Other | | 0.08122 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 568364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 568364 -329.9422 -329.9422 372.7105 -53.270604 55.21164 1116.1905 -329.9422 0 568400 -329.94948 -329.94948 97.094835 93.372248 155.28791 42.624346 -329.94948 0 568500 -329.94976 -329.94976 -8.1454847 -13.158249 -13.44062 2.1624148 -329.94976 0 568600 -329.94977 -329.94977 0.48280559 0.73052494 2.2965627 -1.5786708 -329.94977 0 568700 -329.94977 -329.94977 -0.17024109 -0.22589568 0.96769356 -1.2525212 -329.94977 0 568800 -329.94977 -329.94977 -0.0070858057 0.038644086 0.046882113 -0.10678362 -329.94977 0 568900 -329.94977 -329.94977 0.00072865005 0.00052423724 0.00089932352 0.00076238938 -329.94977 0 569000 -329.94977 -329.94977 7.6186748e-07 4.9627765e-06 2.4112262e-07 -2.9182967e-06 -329.94977 0 569100 -329.94977 -329.94977 1.6835612e-07 1.302551e-07 2.2873802e-07 1.4607524e-07 -329.94977 0 569162 -329.94977 -329.94977 -4.2087594e-09 -1.0882245e-09 -5.6563157e-09 -5.8817379e-09 -329.94977 0 Loop time of 1.33563 on 1 procs for 798 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 = -329.942198113 -329.949766538 -329.949766538 Force two-norm initial, final = 1.43758 2.02114e-11 Force max component initial, final = 1.38444 7.29399e-12 Final line search alpha, max atom move = 1 7.29399e-12 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0566 | 1.0566 | 1.0566 | 0.0 | 79.11 Neigh | 0.083938 | 0.083938 | 0.083938 | 0.0 | 6.28 Comm | 0.02158 | 0.02158 | 0.02158 | 0.0 | 1.62 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.01 Modify | 0.00085926 | 0.00085926 | 0.00085926 | 0.0 | 0.06 Other | | 0.1725 | | | 12.91 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: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 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 : 569162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 569162 -329.8777 -329.8777 336.89092 -50.593455 53.721841 1007.5444 -329.8777 0 569200 -329.88348 -329.88348 -40.608302 -9.18368 -114.83252 2.1912936 -329.88348 0 569300 -329.88372 -329.88372 2.5520637 3.5743584 3.2482811 0.83355155 -329.88372 0 569400 -329.88373 -329.88373 0.18333432 1.5608814 -0.77359467 -0.23728378 -329.88373 0 569500 -329.88373 -329.88373 -0.27304001 -0.2745729 -0.24169168 -0.30285544 -329.88373 0 569600 -329.88373 -329.88373 0.014246333 -0.0081001722 0.026576541 0.02426263 -329.88373 0 569700 -329.88373 -329.88373 0.022337991 0.032024045 0.011883274 0.023106655 -329.88373 0 569800 -329.88373 -329.88373 0.030481596 0.040546568 0.037888012 0.013010208 -329.88373 0 569900 -329.88373 -329.88373 0.0014796273 0.00068282582 0.0068126836 -0.0030566274 -329.88373 0 570000 -329.88373 -329.88373 0.00024420656 0.00027366914 -0.00069324983 0.0011522004 -329.88373 0 570100 -329.88373 -329.88373 1.453901e-05 1.1192534e-05 1.0840422e-06 3.1340453e-05 -329.88373 0 570170 -329.88373 -329.88373 2.863187e-07 -1.4513809e-07 4.3005596e-07 5.7403824e-07 -329.88373 0 Loop time of 1.67979 on 1 procs for 1008 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 = -329.877697576 -329.883725456 -329.883725456 Force two-norm initial, final = 1.297 4.75088e-09 Force max component initial, final = 1.25005 1.31761e-09 Final line search alpha, max atom move = 1 1.31761e-09 Iterations, force evaluations = 1008 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4054 | 1.4054 | 1.4054 | 0.0 | 83.66 Neigh | 0.044831 | 0.044831 | 0.044831 | 0.0 | 2.67 Comm | 0.053776 | 0.053776 | 0.053776 | 0.0 | 3.20 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.01 Modify | 0.0010755 | 0.0010755 | 0.0010755 | 0.0 | 0.06 Other | | 0.1745 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 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 : 570170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570170 -329.82311 -329.82311 286.38656 -54.633878 46.238892 867.55468 -329.82311 0 570200 -329.82729 -329.82729 17.784838 -6.3996818 27.240841 32.513356 -329.82729 0 570300 -329.8275 -329.8275 0.49432527 -5.010278 4.010795 2.4824588 -329.8275 0 570400 -329.8275 -329.8275 1.1775162 1.3168309 0.13373275 2.0819848 -329.8275 0 570500 -329.8275 -329.8275 0.44541993 0.84255409 0.75235535 -0.25864965 -329.8275 0 570600 -329.8275 -329.8275 -0.0078753545 -0.030581418 0.11731674 -0.11036139 -329.8275 0 570700 -329.8275 -329.8275 -0.00090783827 -0.00069386529 -0.0011032048 -0.00092644478 -329.8275 0 570800 -329.8275 -329.8275 1.0323248e-05 0.00026329368 -4.7075995e-05 -0.00018524794 -329.8275 0 570900 -329.8275 -329.8275 -7.0837437e-07 3.7570253e-06 4.5168646e-06 -1.0399013e-05 -329.8275 0 570995 -329.8275 -329.8275 -1.1143044e-08 1.9218938e-08 -3.0202815e-08 -2.2445255e-08 -329.8275 0 Loop time of 1.33084 on 1 procs for 825 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 = -329.823106018 -329.82749962 -329.82749962 Force two-norm initial, final = 1.11684 5.2821e-11 Force max component initial, final = 1.07666 3.74911e-11 Final line search alpha, max atom move = 1 3.74911e-11 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0673 | 1.0673 | 1.0673 | 0.0 | 80.20 Neigh | 0.055988 | 0.055988 | 0.055988 | 0.0 | 4.21 Comm | 0.049504 | 0.049504 | 0.049504 | 0.0 | 3.72 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.01 Modify | 0.00089502 | 0.00089502 | 0.00089502 | 0.0 | 0.07 Other | | 0.157 | | | 11.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 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 : 570995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570995 -329.77841 -329.77841 229.14157 -57.938098 35.975793 709.38702 -329.77841 0 571000 -329.7803 -329.7803 -114.03034 -74.628557 -315.92302 48.460568 -329.7803 0 571100 -329.78131 -329.78131 -1.3080703 0.39149066 -4.8048632 0.48916164 -329.78131 0 571200 -329.78132 -329.78132 -1.2156331 -2.3290208 -1.7155398 0.39766117 -329.78132 0 571300 -329.78132 -329.78132 -1.442611 -0.27113395 -2.9390489 -1.1176501 -329.78132 0 571400 -329.78132 -329.78132 -0.073665651 -0.072430568 -0.072954855 -0.075611531 -329.78132 0 571500 -329.78132 -329.78132 -0.0063511311 -0.0054683762 -0.0086903174 -0.0048946998 -329.78132 0 571600 -329.78132 -329.78132 -8.4430705e-05 -6.4067032e-05 -6.9301049e-05 -0.00011992403 -329.78132 0 571700 -329.78132 -329.78132 -1.8136687e-08 -1.4374744e-08 -1.0892973e-08 -2.9142345e-08 -329.78132 0 571755 -329.78132 -329.78132 -1.9072027e-07 1.6210993e-07 6.4226001e-07 -1.3765307e-06 -329.78132 0 Loop time of 1.23032 on 1 procs for 760 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 = -329.778411299 -329.781319594 -329.781319594 Force two-norm initial, final = 0.913871 1.91365e-09 Force max component initial, final = 0.880585 1.70857e-09 Final line search alpha, max atom move = 1 1.70857e-09 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96199 | 0.96199 | 0.96199 | 0.0 | 78.19 Neigh | 0.036922 | 0.036922 | 0.036922 | 0.0 | 3.00 Comm | 0.047097 | 0.047097 | 0.047097 | 0.0 | 3.83 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.00074029 | 0.00074029 | 0.00074029 | 0.0 | 0.06 Other | | 0.1834 | | | 14.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 98 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 571755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 571755 -329.74344 -329.74344 176.12079 -44.262039 26.534739 546.08967 -329.74344 0 571800 -329.74509 -329.74509 6.8135989 6.4743337 0.2450664 13.721397 -329.74509 0 571900 -329.74516 -329.74516 -4.8877159 -3.7753533 -5.499231 -5.3885634 -329.74516 0 572000 -329.74516 -329.74516 -0.16223657 -0.23819921 0.14338026 -0.39189075 -329.74516 0 572100 -329.74516 -329.74516 -0.0034795343 0.14336843 -0.082991466 -0.070815566 -329.74516 0 572200 -329.74516 -329.74516 -0.090588587 -0.09086856 -0.11866754 -0.062229664 -329.74516 0 572300 -329.74516 -329.74516 -0.0002626497 0.00088396241 0.001384389 -0.0030563005 -329.74516 0 572400 -329.74516 -329.74516 -3.5662306e-06 2.0123167e-05 -9.8968522e-06 -2.0925007e-05 -329.74516 0 572500 -329.74516 -329.74516 2.3429984e-09 -2.7563003e-07 2.3370946e-07 4.8949569e-08 -329.74516 0 572600 -329.74516 -329.74516 3.8933688e-09 3.9666052e-09 2.6559147e-09 5.0575864e-09 -329.74516 0 572604 -329.74516 -329.74516 5.1138877e-09 1.0303911e-08 4.0817671e-09 9.5598488e-10 -329.74516 0 Loop time of 1.39315 on 1 procs for 849 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 = -329.74343682 -329.745157814 -329.745157814 Force two-norm initial, final = 0.703277 1.62678e-11 Force max component initial, final = 0.678011 1.2796e-11 Final line search alpha, max atom move = 1 1.2796e-11 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1269 | 1.1269 | 1.1269 | 0.0 | 80.89 Neigh | 0.045188 | 0.045188 | 0.045188 | 0.0 | 3.24 Comm | 0.04984 | 0.04984 | 0.04984 | 0.0 | 3.58 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.01 Modify | 0.00091505 | 0.00091505 | 0.00091505 | 0.0 | 0.07 Other | | 0.1701 | | | 12.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14677 ave 14677 max 14677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14677 Ave neighs/atom = 126.526 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 : 572604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572604 -329.7185 -329.7185 129.40164 -13.237695 18.425555 383.01705 -329.7185 0 572700 -329.71935 -329.71935 -20.403305 -11.642554 -26.145941 -23.42142 -329.71935 0 572800 -329.71936 -329.71936 -0.5955156 -0.71356174 0.4989237 -1.5719088 -329.71936 0 572900 -329.71936 -329.71936 -0.1248319 -0.11390505 -0.020268845 -0.24032179 -329.71936 0 573000 -329.71936 -329.71936 0.011896249 0.012918794 0.0090690088 0.013700943 -329.71936 0 573100 -329.71936 -329.71936 -0.00066680514 -0.00069073572 -0.00078881186 -0.00052086785 -329.71936 0 573200 -329.71936 -329.71936 1.4266098e-06 1.3144741e-05 -3.3969239e-06 -5.4679876e-06 -329.71936 0 573294 -329.71936 -329.71936 -3.72082e-07 -3.6618158e-07 -4.1401497e-07 -3.3604945e-07 -329.71936 0 Loop time of 1.095 on 1 procs for 690 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 = -329.718500678 -329.719356189 -329.719356189 Force two-norm initial, final = 0.492092 9.39868e-10 Force max component initial, final = 0.475616 5.1417e-10 Final line search alpha, max atom move = 1 5.1417e-10 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94965 | 0.94965 | 0.94965 | 0.0 | 86.73 Neigh | 0.023797 | 0.023797 | 0.023797 | 0.0 | 2.17 Comm | 0.037265 | 0.037265 | 0.037265 | 0.0 | 3.40 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.01 Modify | 0.00067854 | 0.00067854 | 0.00067854 | 0.0 | 0.06 Other | | 0.0835 | | | 7.63 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: 14663 ave 14663 max 14663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14663 Ave neighs/atom = 126.405 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 : 573294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573294 -329.70433 -329.70433 79.550104 11.265004 10.582257 216.80305 -329.70433 0 573300 -329.70452 -329.70452 31.390204 24.439135 26.476883 43.254593 -329.70452 0 573400 -329.70462 -329.70462 -2.2072543 -3.1032383 -1.317799 -2.2007256 -329.70462 0 573500 -329.70462 -329.70462 -0.14206183 -0.021883911 -0.53695193 0.13265036 -329.70462 0 573600 -329.70462 -329.70462 0.085700223 0.083708803 0.056763188 0.11662868 -329.70462 0 573700 -329.70462 -329.70462 0.0024521749 0.0019438888 0.0018351545 0.0035774814 -329.70462 0 573800 -329.70462 -329.70462 0.00017727566 0.00027163849 5.9357583e-05 0.00020083092 -329.70462 0 573900 -329.70462 -329.70462 2.1295314e-07 -4.2682169e-07 1.1747644e-06 -1.0908326e-07 -329.70462 0 573993 -329.70462 -329.70462 -2.0622892e-09 6.5440244e-09 1.4939068e-08 -2.766996e-08 -329.70462 0 Loop time of 1.11765 on 1 procs for 699 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 = -329.704330795 -329.704616709 -329.704616709 Force two-norm initial, final = 0.279038 4.50971e-11 Force max component initial, final = 0.269249 3.43632e-11 Final line search alpha, max atom move = 1 3.43632e-11 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95959 | 0.95959 | 0.95959 | 0.0 | 85.86 Neigh | 0.029144 | 0.029144 | 0.029144 | 0.0 | 2.61 Comm | 0.045485 | 0.045485 | 0.045485 | 0.0 | 4.07 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.01 Modify | 0.00069427 | 0.00069427 | 0.00069427 | 0.0 | 0.06 Other | | 0.08261 | | | 7.39 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: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 42 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 : 573993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573993 -329.70147 -329.70147 17.358181 5.8088419 2.185108 44.080593 -329.70147 0 574000 -329.70148 -329.70148 5.1186886 8.8409854 10.169184 -3.6541031 -329.70148 0 574100 -329.70149 -329.70149 -0.30682661 -0.54329004 -0.20604003 -0.17114975 -329.70149 0 574200 -329.70149 -329.70149 0.8127243 1.1894656 0.55429894 0.69440834 -329.70149 0 574300 -329.70149 -329.70149 -0.62338337 -0.78117054 -0.34892174 -0.74005782 -329.70149 0 574400 -329.70149 -329.70149 -0.0077853049 -0.086294568 -0.029966292 0.092904945 -329.70149 0 574500 -329.70149 -329.70149 -0.0041199021 -0.0047562236 -0.0069173834 -0.00068609927 -329.70149 0 574580 -329.70149 -329.70149 -1.4954997e-05 -0.00013643008 0.00010954318 -1.797809e-05 -329.70149 0 Loop time of 0.959571 on 1 procs for 587 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 = -329.701466773 -329.701492076 -329.701492076 Force two-norm initial, final = 0.059101 2.19769e-07 Force max component initial, final = 0.0547478 1.69447e-07 Final line search alpha, max atom move = 1 1.69447e-07 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83137 | 0.83137 | 0.83137 | 0.0 | 86.64 Neigh | 0.021547 | 0.021547 | 0.021547 | 0.0 | 2.25 Comm | 0.01408 | 0.01408 | 0.01408 | 0.0 | 1.47 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.01 Modify | 0.00063086 | 0.00063086 | 0.00063086 | 0.0 | 0.07 Other | | 0.09183 | | | 9.57 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: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 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 : 574580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 574580 -329.70996 -329.70996 -47.644792 -10.50871 -6.0550086 -126.37066 -329.70996 0 574600 -329.71006 -329.71006 0.41121736 1.9202141 0.46052923 -1.1470912 -329.71006 0 574700 -329.71007 -329.71007 0.0063432649 0.17347506 -0.18845267 0.034007402 -329.71007 0 574800 -329.71007 -329.71007 -0.032641313 -0.02665715 0.09070047 -0.16196726 -329.71007 0 574900 -329.71007 -329.71007 -0.029367258 -0.11741625 0.019017124 0.010297351 -329.71007 0 574943 -329.71007 -329.71007 0.0031634487 0.0033324492 0.003523685 0.0026342119 -329.71007 0 Loop time of 0.577207 on 1 procs for 363 steps with 116 atoms 52.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.709958372 -329.710069551 -329.710069551 Force two-norm initial, final = 0.163609 9.27611e-06 Force max component initial, final = 0.156954 4.37623e-06 Final line search alpha, max atom move = 1 4.37623e-06 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45886 | 0.45886 | 0.45886 | 0.0 | 79.50 Neigh | 0.0071902 | 0.0071902 | 0.0071902 | 0.0 | 1.25 Comm | 0.0091426 | 0.0091426 | 0.0091426 | 0.0 | 1.58 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00048327 | 0.00048327 | 0.00048327 | 0.0 | 0.08 Other | | 0.1014 | | | 17.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 574943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 574943 -329.72944 -329.72944 -99.343121 -2.1824078 -13.121015 -282.72594 -329.72944 0 575000 -329.72994 -329.72994 1.8095979 12.66921 -3.0541419 -4.1862744 -329.72994 0 575100 -329.72995 -329.72995 -0.32899444 -0.50024576 0.254812 -0.74154957 -329.72995 0 575200 -329.72995 -329.72995 0.24356023 0.29099411 0.44371504 -0.0040284495 -329.72995 0 575300 -329.72995 -329.72995 -0.38044471 -0.43584667 -0.35705236 -0.34843511 -329.72995 0 575400 -329.72995 -329.72995 -0.01306734 -0.010738639 -0.015409193 -0.013054188 -329.72995 0 575500 -329.72995 -329.72995 -0.039030879 -0.058506609 -0.029899948 -0.028686078 -329.72995 0 575600 -329.72995 -329.72995 -0.0028809824 0.0057116933 -0.006857496 -0.0074971445 -329.72995 0 575667 -329.72995 -329.72995 0.00034737885 0.00036282225 0.00036077004 0.00031854427 -329.72995 0 Loop time of 1.19006 on 1 procs for 724 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 = -329.72944078 -329.72994906 -329.72994906 Force two-norm initial, final = 0.363515 8.30086e-07 Force max component initial, final = 0.351134 4.50565e-07 Final line search alpha, max atom move = 1 4.50565e-07 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0222 | 1.0222 | 1.0222 | 0.0 | 85.90 Neigh | 0.018681 | 0.018681 | 0.018681 | 0.0 | 1.57 Comm | 0.018457 | 0.018457 | 0.018457 | 0.0 | 1.55 Output | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.01 Modify | 0.00075865 | 0.00075865 | 0.00075865 | 0.0 | 0.06 Other | | 0.1298 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 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 : 575667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575667 -329.75923 -329.75923 -139.55975 26.793662 -19.151927 -426.321 -329.75923 0 575700 -329.76035 -329.76035 5.390158 8.3890415 1.7545995 6.0268328 -329.76035 0 575800 -329.7604 -329.7604 0.68507735 0.33305073 1.4822706 0.23991069 -329.7604 0 575900 -329.7604 -329.7604 -0.31991373 -0.35593755 -0.64660447 0.042800822 -329.7604 0 576000 -329.7604 -329.7604 -0.16375719 0.011747979 -0.2652104 -0.23780916 -329.7604 0 576100 -329.7604 -329.7604 -0.033821238 0.2959874 -0.21524464 -0.18220647 -329.7604 0 576189 -329.7604 -329.7604 0.00035357039 -0.02168302 0.010692374 0.012051357 -329.7604 0 Loop time of 0.932713 on 1 procs for 522 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 = -329.759232834 -329.760395937 -329.760395937 Force two-norm initial, final = 0.548801 3.36884e-05 Force max component initial, final = 0.529425 2.69222e-05 Final line search alpha, max atom move = 1 2.69222e-05 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75004 | 0.75004 | 0.75004 | 0.0 | 80.41 Neigh | 0.074421 | 0.074421 | 0.074421 | 0.0 | 7.98 Comm | 0.038966 | 0.038966 | 0.038966 | 0.0 | 4.18 Output | 9.346e-05 | 9.346e-05 | 9.346e-05 | 0.0 | 0.01 Modify | 0.00057983 | 0.00057983 | 0.00057983 | 0.0 | 0.06 Other | | 0.06861 | | | 7.36 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: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 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 : 576189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576189 -329.79881 -329.79881 -181.72489 46.993467 -25.604715 -566.56343 -329.79881 0 576200 -329.80054 -329.80054 -70.604197 -182.43112 80.779209 -110.16068 -329.80054 0 576300 -329.80089 -329.80089 -21.849845 -30.491265 -18.906439 -16.151832 -329.80089 0 576400 -329.8009 -329.8009 0.5400574 0.91043452 0.96087908 -0.25114139 -329.8009 0 576500 -329.8009 -329.8009 -0.4015893 -0.32494126 -0.4060181 -0.47380855 -329.8009 0 576600 -329.8009 -329.8009 0.00015575865 -0.00064808455 0.00214097 -0.0010256095 -329.8009 0 576700 -329.8009 -329.8009 -0.00032219702 -0.00067671805 0.00035881926 -0.00064869229 -329.8009 0 576800 -329.8009 -329.8009 8.2031977e-09 7.1121088e-07 -5.8271289e-07 -1.038884e-07 -329.8009 0 576900 -329.8009 -329.8009 7.5983156e-10 5.5320527e-09 2.1696579e-08 -2.4949137e-08 -329.8009 0 576921 -329.8009 -329.8009 4.9232349e-09 4.607839e-09 4.5200997e-09 5.641766e-09 -329.8009 0 Loop time of 1.20871 on 1 procs for 732 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 = -329.798805128 -329.800897075 -329.800897075 Force two-norm initial, final = 0.730055 1.26928e-11 Force max component initial, final = 0.703496 7.00587e-12 Final line search alpha, max atom move = 1 7.00587e-12 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0318 | 1.0318 | 1.0318 | 0.0 | 85.36 Neigh | 0.063171 | 0.063171 | 0.063171 | 0.0 | 5.23 Comm | 0.019 | 0.019 | 0.019 | 0.0 | 1.57 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.00081921 | 0.00081921 | 0.00081921 | 0.0 | 0.07 Other | | 0.09376 | | | 7.76 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: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 576921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576921 -329.84823 -329.84823 -231.65348 45.721444 -33.606281 -707.07559 -329.84823 0 577000 -329.85152 -329.85152 -2.806178 8.098108 1.7085515 -18.225193 -329.85152 0 577100 -329.85155 -329.85155 -0.047634738 0.39330885 1.6408874 -2.1771005 -329.85155 0 577200 -329.85155 -329.85155 -0.48925481 -0.36644978 -0.52112837 -0.58018629 -329.85155 0 577300 -329.85155 -329.85155 -0.25705633 0.455745 -1.1166034 -0.11031057 -329.85155 0 577400 -329.85155 -329.85155 0.033473443 0.052793301 0.030302872 0.017324155 -329.85155 0 577500 -329.85155 -329.85155 0.050938289 0.039630643 0.053626446 0.059557778 -329.85155 0 577600 -329.85155 -329.85155 0.005113018 -0.014887618 0.067035656 -0.036808984 -329.85155 0 577700 -329.85155 -329.85155 0.0016121658 0.0016200506 0.0015453621 0.0016710847 -329.85155 0 577800 -329.85155 -329.85155 4.144243e-05 4.4741541e-05 3.8599398e-05 4.0986352e-05 -329.85155 0 577900 -329.85155 -329.85155 2.6546536e-09 4.7384911e-08 7.1873214e-08 -1.1129416e-07 -329.85155 0 577922 -329.85155 -329.85155 3.9710927e-08 4.4836349e-08 4.1996958e-08 3.2299473e-08 -329.85155 0 Loop time of 1.6996 on 1 procs for 1001 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 = -329.848225191 -329.851554446 -329.851554446 Force two-norm initial, final = 0.909696 8.89452e-11 Force max component initial, final = 0.877822 5.56456e-11 Final line search alpha, max atom move = 1 5.56456e-11 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4392 | 1.4392 | 1.4392 | 0.0 | 84.68 Neigh | 0.065829 | 0.065829 | 0.065829 | 0.0 | 3.87 Comm | 0.054495 | 0.054495 | 0.054495 | 0.0 | 3.21 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.01 Modify | 0.0010912 | 0.0010912 | 0.0010912 | 0.0 | 0.06 Other | | 0.1388 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 577922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 577922 -329.90798 -329.90798 -282.7417 33.991988 -42.037308 -840.17977 -329.90798 0 578000 -329.91273 -329.91273 -4.1908694 16.161888 -19.170258 -9.5642387 -329.91273 0 578100 -329.91279 -329.91279 1.1413677 0.33996981 3.1747687 -0.090635423 -329.91279 0 578200 -329.91279 -329.91279 -2.1567631 -3.9819842 -0.59066827 -1.897637 -329.91279 0 578300 -329.91279 -329.91279 -0.2103513 -0.36436122 0.12793468 -0.39462737 -329.91279 0 578400 -329.91279 -329.91279 -0.0019399139 0.054331891 0.052365986 -0.11251762 -329.91279 0 578466 -329.91279 -329.91279 -0.0045972041 -0.0036820243 -0.0050988472 -0.0050107406 -329.91279 0 Loop time of 0.941161 on 1 procs for 544 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 = -329.907975092 -329.912793619 -329.912793619 Force two-norm initial, final = 1.0795 1.00632e-05 Force max component initial, final = 1.04284 6.3271e-06 Final line search alpha, max atom move = 1 6.3271e-06 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71017 | 0.71017 | 0.71017 | 0.0 | 75.46 Neigh | 0.06603 | 0.06603 | 0.06603 | 0.0 | 7.02 Comm | 0.058802 | 0.058802 | 0.058802 | 0.0 | 6.25 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.01 Modify | 0.00058055 | 0.00058055 | 0.00058055 | 0.0 | 0.06 Other | | 0.1055 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 578466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578466 -329.97803 -329.97803 -321.35604 30.475773 -47.091006 -947.45289 -329.97803 0 578500 -329.98404 -329.98404 52.918322 64.604394 58.833228 35.317344 -329.98404 0 578600 -329.98434 -329.98434 7.1249215 6.0087238 10.160438 5.2056025 -329.98434 0 578700 -329.98435 -329.98435 -0.45871757 -0.32837579 -0.51479359 -0.53298333 -329.98435 0 578800 -329.98435 -329.98435 0.098966684 0.071203087 0.060292273 0.16540469 -329.98435 0 578900 -329.98435 -329.98435 8.7395847e-05 0.00010007152 7.4543495e-05 8.7572529e-05 -329.98435 0 579000 -329.98435 -329.98435 2.1317934e-07 6.9446706e-07 4.3276188e-08 -9.8205239e-08 -329.98435 0 579042 -329.98435 -329.98435 -1.1370943e-08 1.0759283e-08 5.933756e-08 -1.0420967e-07 -329.98435 0 Loop time of 0.991694 on 1 procs for 576 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 = -329.978026297 -329.984350262 -329.984350262 Force two-norm initial, final = 1.21723 1.52838e-10 Force max component initial, final = 1.17568 1.29333e-10 Final line search alpha, max atom move = 1 1.29333e-10 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82702 | 0.82702 | 0.82702 | 0.0 | 83.40 Neigh | 0.072625 | 0.072625 | 0.072625 | 0.0 | 7.32 Comm | 0.016249 | 0.016249 | 0.016249 | 0.0 | 1.64 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00065446 | 0.00065446 | 0.00065446 | 0.0 | 0.07 Other | | 0.07502 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 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 : 579042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579042 -330.05659 -330.05659 -340.23833 36.565526 -47.112297 -1010.1682 -330.05659 0 579100 -330.06398 -330.06398 -0.49067062 5.8293319 4.2162373 -11.517581 -330.06398 0 579200 -330.06411 -330.06411 -0.13299981 -0.19444551 -0.20382076 -0.00073317498 -330.06411 0 579300 -330.06411 -330.06411 0.14216367 0.011107622 -0.069402225 0.48478561 -330.06411 0 579400 -330.06411 -330.06411 -0.0088789587 -0.17214952 -0.12307333 0.26858597 -330.06411 0 579500 -330.06411 -330.06411 0.010446117 0.011352749 0.029166746 -0.0091811456 -330.06411 0 579600 -330.06411 -330.06411 0.0023820896 0.0022397599 -0.0062011026 0.011107611 -330.06411 0 579700 -330.06411 -330.06411 -0.00095212367 -0.0048492444 0.00099849171 0.00099438166 -330.06411 0 579800 -330.06411 -330.06411 3.0149675e-05 9.7095796e-05 -5.6296702e-05 4.9649931e-05 -330.06411 0 579900 -330.06411 -330.06411 5.1791491e-07 9.5764709e-07 3.7075613e-07 2.2534151e-07 -330.06411 0 580000 -330.06411 -330.06411 6.1341127e-10 -1.3232777e-09 -6.8900254e-10 3.852514e-09 -330.06411 0 580063 -330.06411 -330.06411 1.3977856e-08 2.5911621e-08 6.768675e-09 9.2532722e-09 -330.06411 0 Loop time of 1.68702 on 1 procs for 1021 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 = -330.056589677 -330.064110629 -330.064110629 Force two-norm initial, final = 1.29908 3.54178e-11 Force max component initial, final = 1.25313 3.2127e-11 Final line search alpha, max atom move = 1 3.2127e-11 Iterations, force evaluations = 1021 2042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4268 | 1.4268 | 1.4268 | 0.0 | 84.57 Neigh | 0.082942 | 0.082942 | 0.082942 | 0.0 | 4.92 Comm | 0.025941 | 0.025941 | 0.025941 | 0.0 | 1.54 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.01 Modify | 0.0010681 | 0.0010681 | 0.0010681 | 0.0 | 0.06 Other | | 0.1501 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 Neighbor list builds = 100 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 : 580063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580063 -330.13967 -330.13967 -344.76351 32.766161 -45.059781 -1021.9969 -330.13967 0 580100 -330.14749 -330.14749 -21.710575 12.888202 -5.2916321 -72.728293 -330.14749 0 580200 -330.14785 -330.14785 -2.5829978 -5.1249256 -3.1600016 0.53593379 -330.14785 0 580300 -330.14786 -330.14786 1.1149123 0.30498957 -0.16467466 3.204422 -330.14786 0 580400 -330.14786 -330.14786 -1.6172779 -0.60446343 -1.3194065 -2.9279638 -330.14786 0 580500 -330.14786 -330.14786 0.008558754 0.38987992 -0.096648942 -0.26755471 -330.14786 0 580600 -330.14786 -330.14786 -0.0037874115 0.051367248 -0.020197044 -0.042532439 -330.14786 0 580641 -330.14786 -330.14786 0.0068475859 0.0073718721 -0.003194539 0.016365425 -330.14786 0 Loop time of 0.975497 on 1 procs for 578 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 = -330.139665602 -330.14785621 -330.14785621 Force two-norm initial, final = 1.31619 3.12561e-05 Force max component initial, final = 1.26741 2.02999e-05 Final line search alpha, max atom move = 1 2.02999e-05 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78976 | 0.78976 | 0.78976 | 0.0 | 80.96 Neigh | 0.11204 | 0.11204 | 0.11204 | 0.0 | 11.49 Comm | 0.02805 | 0.02805 | 0.02805 | 0.0 | 2.88 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.0005765 | 0.0005765 | 0.0005765 | 0.0 | 0.06 Other | | 0.04491 | | | 4.60 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: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 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 : 580641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580641 -330.22164 -330.22164 -340.08347 5.353782 -42.466115 -983.13808 -330.22164 0 580700 -330.22957 -330.22957 -23.479305 76.224096 -82.11102 -64.550992 -330.22957 0 580800 -330.22981 -330.22981 -0.23779594 -1.110897 0.11892593 0.27858325 -330.22981 0 580900 -330.22981 -330.22981 0.82006518 0.41267989 1.3520112 0.69550448 -330.22981 0 581000 -330.22981 -330.22981 0.046721647 0.042205232 0.030229212 0.067730496 -330.22981 0 581100 -330.22981 -330.22981 -0.013599732 -0.013601575 -0.01016161 -0.017036013 -330.22981 0 581200 -330.22981 -330.22981 -0.00041972447 -0.00072826529 0.002491898 -0.0030228061 -330.22981 0 581300 -330.22981 -330.22981 -0.00032755325 -0.0010069597 -0.00064822585 0.00067252577 -330.22981 0 581318 -330.22981 -330.22981 -1.869161e-05 -0.00016146103 0.00013865628 -3.3270087e-05 -330.22981 0 Loop time of 1.18201 on 1 procs for 677 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 = -330.22163589 -330.229810961 -330.229810961 Force two-norm initial, final = 1.26791 2.73035e-07 Force max component initial, final = 1.21886 2.00064e-07 Final line search alpha, max atom move = 1 2.00064e-07 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99428 | 0.99428 | 0.99428 | 0.0 | 84.12 Neigh | 0.063927 | 0.063927 | 0.063927 | 0.0 | 5.41 Comm | 0.058949 | 0.058949 | 0.058949 | 0.0 | 4.99 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.01 Modify | 0.00071096 | 0.00071096 | 0.00071096 | 0.0 | 0.06 Other | | 0.06402 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14761 ave 14761 max 14761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14761 Ave neighs/atom = 127.25 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 : 581318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581318 -330.29587 -330.29587 -320.1226 -40.718166 -35.979427 -883.67022 -330.29587 0 581400 -330.30301 -330.30301 -4.9107723 -11.084183 -3.8121033 0.16396908 -330.30301 0 581500 -330.30309 -330.30309 -2.7512011 -2.9472331 0.31865891 -5.6250293 -330.30309 0 581600 -330.30309 -330.30309 -0.071062814 0.34593688 -0.48302627 -0.076099053 -330.30309 0 581700 -330.30309 -330.30309 -0.024269363 -0.055363415 0.0089354876 -0.026380164 -330.30309 0 581800 -330.30309 -330.30309 -0.015910369 0.065447684 -0.040558811 -0.072619979 -330.30309 0 581900 -330.30309 -330.30309 -0.0025128738 -0.0057471932 0.0052543778 -0.0070458061 -330.30309 0 582000 -330.30309 -330.30309 -0.0033997589 0.0028528462 -0.020244078 0.0071919548 -330.30309 0 582100 -330.30309 -330.30309 3.4464639e-09 -1.0599448e-07 1.4375462e-07 -2.7420748e-08 -330.30309 0 582167 -330.30309 -330.30309 -1.5856891e-07 -1.5492571e-07 -1.2416096e-07 -1.9662005e-07 -330.30309 0 Loop time of 1.44041 on 1 procs for 849 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 = -330.29587232 -330.303093733 -330.303093733 Force two-norm initial, final = 1.14253 3.46521e-10 Force max component initial, final = 1.09522 2.43745e-10 Final line search alpha, max atom move = 1 2.43745e-10 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1608 | 1.1608 | 1.1608 | 0.0 | 80.59 Neigh | 0.082884 | 0.082884 | 0.082884 | 0.0 | 5.75 Comm | 0.066228 | 0.066228 | 0.066228 | 0.0 | 4.60 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.01 Modify | 0.00090766 | 0.00090766 | 0.00090766 | 0.0 | 0.06 Other | | 0.1294 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 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 : 582167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 582167 -330.35503 -330.35503 -266.23907 -85.15909 -18.383721 -695.17439 -330.35503 0 582200 -330.35968 -330.35968 -19.221779 -69.38655 13.957097 -2.2358844 -330.35968 0 582300 -330.36006 -330.36006 0.89418683 -6.5748817 3.6517077 5.6057345 -330.36006 0 582400 -330.36007 -330.36007 -1.0247777 -1.637309 -0.86872556 -0.5682987 -330.36007 0 582500 -330.36007 -330.36007 -2.409513 -1.1997324 -0.83011696 -5.1986895 -330.36007 0 582600 -330.36007 -330.36007 -0.42305164 -0.42499881 -0.45158753 -0.39256857 -330.36007 0 582700 -330.36007 -330.36007 0.018458449 0.019494993 0.019154217 0.016726138 -330.36007 0 582800 -330.36007 -330.36007 0.0024671308 0.020746703 -0.0047148334 -0.0086304777 -330.36007 0 582900 -330.36007 -330.36007 9.2828865e-05 -0.0015951199 0.0044838599 -0.0026102535 -330.36007 0 583000 -330.36007 -330.36007 -6.3118003e-08 -7.7302936e-07 3.4671531e-07 2.3696004e-07 -330.36007 0 583020 -330.36007 -330.36007 -3.5472479e-07 -7.6482731e-06 1.2448344e-05 -5.864245e-06 -330.36007 0 Loop time of 1.46783 on 1 procs for 853 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 = -330.355029019 -330.36007336 -330.36007336 Force two-norm initial, final = 0.905211 1.97234e-08 Force max component initial, final = 0.861361 1.54198e-08 Final line search alpha, max atom move = 1 1.54198e-08 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2646 | 1.2646 | 1.2646 | 0.0 | 86.15 Neigh | 0.056276 | 0.056276 | 0.056276 | 0.0 | 3.83 Comm | 0.047974 | 0.047974 | 0.047974 | 0.0 | 3.27 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.01 Modify | 0.00089693 | 0.00089693 | 0.00089693 | 0.0 | 0.06 Other | | 0.09795 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 97 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 583020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 583020 -330.39199 -330.39199 -158.18035 -101.01996 16.669884 -390.19097 -330.39199 0 583100 -330.39388 -330.39388 -4.1530199 16.689718 -18.279298 -10.86948 -330.39388 0 583200 -330.39391 -330.39391 -2.0149135 -2.3744667 -1.1402421 -2.5300316 -330.39391 0 583300 -330.39391 -330.39391 0.27671255 1.4904283 -0.70758305 0.047292407 -330.39391 0 583400 -330.39391 -330.39391 0.014075795 0.0073262663 0.022586991 0.012314126 -330.39391 0 583500 -330.39391 -330.39391 0.00075050652 0.0013120661 0.00030658159 0.00063287187 -330.39391 0 583600 -330.39391 -330.39391 7.8060537e-06 7.3470783e-06 7.9956766e-06 8.0754061e-06 -330.39391 0 583700 -330.39391 -330.39391 -2.2180461e-07 -5.198386e-07 1.1128433e-06 -1.2584186e-06 -330.39391 0 583794 -330.39391 -330.39391 5.493952e-10 -4.0679315e-09 -1.2718512e-09 6.9879682e-09 -330.39391 0 Loop time of 1.28792 on 1 procs for 774 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 = -330.391992571 -330.393913858 -330.393913858 Force two-norm initial, final = 0.522144 1.07515e-11 Force max component initial, final = 0.48335 8.65728e-12 Final line search alpha, max atom move = 1 8.65728e-12 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0541 | 1.0541 | 1.0541 | 0.0 | 81.85 Neigh | 0.10851 | 0.10851 | 0.10851 | 0.0 | 8.42 Comm | 0.019892 | 0.019892 | 0.019892 | 0.0 | 1.54 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00081468 | 0.00081468 | 0.00081468 | 0.0 | 0.06 Other | | 0.1045 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 76 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 : 583794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 583794 -330.40189 -330.40189 11.153222 -80.714859 76.412465 37.762059 -330.40189 0 583800 -330.40204 -330.40204 1.8821858 2.9979983 9.4215509 -6.7729917 -330.40204 0 583900 -330.40208 -330.40208 1.332768 -2.9874132 -0.51737237 7.5030896 -330.40208 0 584000 -330.40209 -330.40209 -0.22436419 0.18106671 -0.35361956 -0.50053973 -330.40209 0 584100 -330.40209 -330.40209 0.1171702 0.99716337 0.0081693208 -0.65382209 -330.40209 0 584200 -330.40209 -330.40209 -6.1258452e-06 -0.027936759 0.022644855 0.0052735261 -330.40209 0 584300 -330.40209 -330.40209 6.2537697e-06 9.8681049e-06 3.7593431e-05 -2.8700227e-05 -330.40209 0 584311 -330.40209 -330.40209 -1.01146e-05 -0.00011356609 0.00016705564 -8.383335e-05 -330.40209 0 Loop time of 0.863664 on 1 procs for 517 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 = -330.401885039 -330.402088366 -330.402088366 Force two-norm initial, final = 0.154541 2.71687e-07 Force max component initial, final = 0.0999696 2.06887e-07 Final line search alpha, max atom move = 1 2.06887e-07 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74094 | 0.74094 | 0.74094 | 0.0 | 85.79 Neigh | 0.035833 | 0.035833 | 0.035833 | 0.0 | 4.15 Comm | 0.013261 | 0.013261 | 0.013261 | 0.0 | 1.54 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.0005157 | 0.0005157 | 0.0005157 | 0.0 | 0.06 Other | | 0.073 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 584311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584311 -330.38407 -330.38407 169.37072 -76.620076 141.38654 443.34571 -330.38407 0 584400 -330.3857 -330.3857 -2.4934228 -4.5493598 1.3229752 -4.2538839 -330.3857 0 584500 -330.38571 -330.38571 -0.82630875 -1.2178065 -1.1164293 -0.14469052 -330.38571 0 584600 -330.38571 -330.38571 -0.53295018 -0.23588417 -0.47092478 -0.8920416 -330.38571 0 584700 -330.38571 -330.38571 -0.25772222 -0.19435278 -0.33597382 -0.24284006 -330.38571 0 584800 -330.38571 -330.38571 0.018984821 -0.0026309408 0.047337878 0.012247525 -330.38571 0 584863 -330.38571 -330.38571 -2.1020524e-05 -0.00011950945 -0.00019242623 0.00024887411 -330.38571 0 Loop time of 0.910164 on 1 procs for 552 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 = -330.384068998 -330.385706294 -330.385706294 Force two-norm initial, final = 0.606263 9.34492e-07 Force max component initial, final = 0.54911 3.0821e-07 Final line search alpha, max atom move = 1 3.0821e-07 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72769 | 0.72769 | 0.72769 | 0.0 | 79.95 Neigh | 0.047404 | 0.047404 | 0.047404 | 0.0 | 5.21 Comm | 0.070719 | 0.070719 | 0.070719 | 0.0 | 7.77 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00058794 | 0.00058794 | 0.00058794 | 0.0 | 0.06 Other | | 0.06364 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 584863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584863 -330.34642 -330.34642 241.85096 -103.362 172.09063 656.82423 -330.34642 0 584900 -330.34958 -330.34958 -3.48945 -13.956727 9.006522 -5.5181449 -330.34958 0 585000 -330.34972 -330.34972 0.012380136 0.2545319 0.46983478 -0.68722627 -330.34972 0 585100 -330.34972 -330.34972 0.026559036 -1.376026 0.96657844 0.48912469 -330.34972 0 585200 -330.34972 -330.34972 -0.05764312 -0.0391087 0.0055671426 -0.1393878 -330.34972 0 585300 -330.34972 -330.34972 -0.00041950143 0.0045027535 -0.0035017799 -0.0022594779 -330.34972 0 585400 -330.34972 -330.34972 -6.7079193e-05 -5.375616e-05 -0.00016769243 2.0211014e-05 -330.34972 0 585500 -330.34972 -330.34972 -5.3939733e-06 1.1757153e-06 -6.2086116e-06 -1.1149024e-05 -330.34972 0 585600 -330.34972 -330.34972 -1.6505427e-06 -3.3935806e-06 -3.0961242e-06 1.5380767e-06 -330.34972 0 585695 -330.34972 -330.34972 5.3749483e-09 6.1938597e-09 3.8548794e-09 6.0761058e-09 -330.34972 0 Loop time of 1.42217 on 1 procs for 832 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 = -330.346416669 -330.349718996 -330.349718996 Force two-norm initial, final = 0.883767 1.39007e-11 Force max component initial, final = 0.813615 7.67583e-12 Final line search alpha, max atom move = 1 7.67583e-12 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1641 | 1.1641 | 1.1641 | 0.0 | 81.85 Neigh | 0.041568 | 0.041568 | 0.041568 | 0.0 | 2.92 Comm | 0.082384 | 0.082384 | 0.082384 | 0.0 | 5.79 Output | 0.016309 | 0.016309 | 0.016309 | 0.0 | 1.15 Modify | 0.00089288 | 0.00089288 | 0.00089288 | 0.0 | 0.06 Other | | 0.1169 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 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 : 585695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 585695 -330.29711 -330.29711 266.86146 -127.56722 178.72163 749.42997 -330.29711 0 585700 -330.29991 -330.29991 -278.74277 -175.78421 -479.22639 -181.2177 -330.29991 0 585800 -330.30123 -330.30123 1.508381 -1.1699341 -3.0696228 8.7646999 -330.30123 0 585900 -330.30123 -330.30123 1.9556252 4.3474195 1.0250368 0.49441938 -330.30123 0 586000 -330.30123 -330.30123 0.093721785 0.18390792 0.091281989 0.0059754446 -330.30123 0 586100 -330.30123 -330.30123 0.011960816 0.060217424 -0.011244643 -0.013090333 -330.30123 0 586200 -330.30123 -330.30123 0.00046551543 -0.0032832194 0.0053594119 -0.00067964618 -330.30123 0 586300 -330.30123 -330.30123 0.00034202559 0.0012333177 -0.0012286642 0.0010214233 -330.30123 0 586400 -330.30123 -330.30123 2.6455869e-08 -5.8610059e-06 7.0048478e-06 -1.0644742e-06 -330.30123 0 586500 -330.30123 -330.30123 1.1644889e-09 2.1964475e-09 -4.3055045e-09 5.6025238e-09 -330.30123 0 586534 -330.30123 -330.30123 1.4079322e-08 5.5074785e-09 2.2493499e-08 1.4236988e-08 -330.30123 0 Loop time of 1.36945 on 1 procs for 839 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 = -330.297111801 -330.301230522 -330.301230522 Force two-norm initial, final = 1.00504 5.27145e-11 Force max component initial, final = 0.928479 2.78693e-11 Final line search alpha, max atom move = 1 2.78693e-11 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1839 | 1.1839 | 1.1839 | 0.0 | 86.45 Neigh | 0.068238 | 0.068238 | 0.068238 | 0.0 | 4.98 Comm | 0.021165 | 0.021165 | 0.021165 | 0.0 | 1.55 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.01 Modify | 0.00085354 | 0.00085354 | 0.00085354 | 0.0 | 0.06 Other | | 0.09513 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 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 : 586534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586534 -330.24279 -330.24279 266.1948 -136.28062 170.94278 763.92224 -330.24279 0 586600 -330.24687 -330.24687 1.6543549 64.197249 -92.974674 33.74049 -330.24687 0 586700 -330.24693 -330.24693 0.44153498 1.304711 -4.1622191 4.182113 -330.24693 0 586800 -330.24694 -330.24694 -0.017557398 0.4510475 0.22284508 -0.72656478 -330.24694 0 586900 -330.24694 -330.24694 -0.69975583 -1.9457066 0.30337389 -0.4569348 -330.24694 0 587000 -330.24694 -330.24694 -3.7878861e-05 0.00025450101 -0.00081702946 0.00044889187 -330.24694 0 587100 -330.24694 -330.24694 -5.0516108e-06 9.2924845e-06 -3.252613e-06 -2.1194704e-05 -330.24694 0 587113 -330.24694 -330.24694 3.2648764e-05 5.2651968e-05 2.0531443e-05 2.4762882e-05 -330.24694 0 Loop time of 1.01766 on 1 procs for 579 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 = -330.242794686 -330.246939049 -330.246939049 Force two-norm initial, final = 1.02234 7.6557e-08 Force max component initial, final = 0.946601 6.5272e-08 Final line search alpha, max atom move = 1 6.5272e-08 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73017 | 0.73017 | 0.73017 | 0.0 | 71.75 Neigh | 0.082286 | 0.082286 | 0.082286 | 0.0 | 8.09 Comm | 0.032237 | 0.032237 | 0.032237 | 0.0 | 3.17 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.01 Modify | 0.016745 | 0.016745 | 0.016745 | 0.0 | 1.65 Other | | 0.1561 | | | 15.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14776 ave 14776 max 14776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14776 Ave neighs/atom = 127.379 Neighbor list builds = 96 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 587113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587113 -330.18877 -330.18877 251.85817 -124.13923 155.33461 724.37914 -330.18877 0 587200 -330.19239 -330.19239 -1.6516375 2.6522734 0.94830198 -8.5554878 -330.19239 0 587300 -330.1924 -330.1924 1.4114513 0.48659224 1.2677795 2.4799822 -330.1924 0 587400 -330.1924 -330.1924 0.38703595 -0.01522835 0.33966569 0.8366705 -330.1924 0 587500 -330.19241 -330.19241 -0.15502505 -0.26800792 0.050077236 -0.24714447 -330.19241 0 587600 -330.19241 -330.19241 -0.078929391 -0.093659502 -0.13105761 -0.012071065 -330.19241 0 587700 -330.19241 -330.19241 -0.0020625644 0.0012705975 -0.0065383007 -0.00091998984 -330.19241 0 587800 -330.19241 -330.19241 -0.0066796884 -0.0064556231 -0.0052722325 -0.0083112096 -330.19241 0 587829 -330.19241 -330.19241 -0.006605498 -0.0067998918 -0.0050942369 -0.0079223655 -330.19241 0 Loop time of 1.14732 on 1 procs for 716 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 = -330.188769696 -330.19240522 -330.19240522 Force two-norm initial, final = 0.966203 1.4494e-05 Force max component initial, final = 0.897764 9.81717e-06 Final line search alpha, max atom move = 1 9.81717e-06 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96499 | 0.96499 | 0.96499 | 0.0 | 84.11 Neigh | 0.05822 | 0.05822 | 0.05822 | 0.0 | 5.07 Comm | 0.017542 | 0.017542 | 0.017542 | 0.0 | 1.53 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.00071907 | 0.00071907 | 0.00071907 | 0.0 | 0.06 Other | | 0.1057 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 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 : 587829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587829 -330.13918 -330.13918 229.47994 -93.148386 135.43009 646.15813 -330.13918 0 587900 -330.14199 -330.14199 1.9480304 1.9178254 1.8828955 2.0433701 -330.14199 0 588000 -330.14202 -330.14202 0.1921402 0.85835289 -0.516433 0.2345007 -330.14202 0 588100 -330.14202 -330.14202 0.12777231 0.43477568 -0.097288953 0.045830209 -330.14202 0 588200 -330.14202 -330.14202 0.007602552 0.031015946 0.020943901 -0.029152191 -330.14202 0 588300 -330.14202 -330.14202 0.027329842 -0.055796917 0.03045565 0.10733079 -330.14202 0 588400 -330.14202 -330.14202 0.062225727 0.086677516 0.14452594 -0.044526279 -330.14202 0 588456 -330.14202 -330.14202 0.021229308 0.029779342 0.046438112 -0.012529529 -330.14202 0 Loop time of 0.986423 on 1 procs for 627 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 = -330.139180423 -330.142024972 -330.142024972 Force two-norm initial, final = 0.857501 7.59618e-05 Force max component initial, final = 0.800961 5.75704e-05 Final line search alpha, max atom move = 1 5.75704e-05 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83648 | 0.83648 | 0.83648 | 0.0 | 84.80 Neigh | 0.035375 | 0.035375 | 0.035375 | 0.0 | 3.59 Comm | 0.015013 | 0.015013 | 0.015013 | 0.0 | 1.52 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00061512 | 0.00061512 | 0.00061512 | 0.0 | 0.06 Other | | 0.09881 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3427 ave 3427 max 3427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 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 : 588456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 588456 -330.09706 -330.09706 197.99906 -56.414471 111.21265 539.199 -330.09706 0 588500 -330.09896 -330.09896 -3.0614406 -5.4405428 3.3249753 -7.0687542 -330.09896 0 588600 -330.09902 -330.09902 0.25480479 -0.18374404 0.42500941 0.52314899 -330.09902 0 588700 -330.09902 -330.09902 -0.80071418 -1.4458594 -1.1820793 0.22579611 -330.09902 0 588800 -330.09902 -330.09902 -0.1391828 -0.41771359 -0.11552476 0.11568996 -330.09902 0 588900 -330.09902 -330.09902 0.1954385 0.18546312 0.30187426 0.098978136 -330.09902 0 589000 -330.09902 -330.09902 0.00017417528 -0.00065452427 0.0013464929 -0.00016944274 -330.09902 0 589100 -330.09902 -330.09902 0.00025767939 0.00026904755 0.0001017653 0.0004022253 -330.09902 0 589200 -330.09902 -330.09902 -4.7644303e-09 2.5324259e-08 6.3419252e-09 -4.5959475e-08 -330.09902 0 589233 -330.09902 -330.09902 -6.7282231e-09 1.5356164e-07 1.9885569e-07 -3.72602e-07 -330.09902 0 Loop time of 1.21465 on 1 procs for 777 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 = -330.097056878 -330.09901856 -330.09901856 Force two-norm initial, final = 0.711747 5.58494e-10 Force max component initial, final = 0.668489 4.61911e-10 Final line search alpha, max atom move = 1 4.61911e-10 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0244 | 1.0244 | 1.0244 | 0.0 | 84.34 Neigh | 0.035703 | 0.035703 | 0.035703 | 0.0 | 2.94 Comm | 0.030524 | 0.030524 | 0.030524 | 0.0 | 2.51 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.00075555 | 0.00075555 | 0.00075555 | 0.0 | 0.06 Other | | 0.1231 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14711 ave 14711 max 14711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14711 Ave neighs/atom = 126.819 Neighbor list builds = 54 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 589233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589233 -330.06427 -330.06427 156.43609 -25.149841 82.372901 412.08521 -330.06427 0 589300 -330.0654 -330.0654 -6.0468541 6.0768443 -7.9386605 -16.278746 -330.0654 0 589400 -330.06541 -330.06541 -0.94016785 -1.4879097 0.77893427 -2.1115281 -330.06541 0 589500 -330.06541 -330.06541 1.3378675 1.0863249 1.7842848 1.1429928 -330.06541 0 589600 -330.06541 -330.06541 -1.7402762 -2.1245301 -1.5627898 -1.5335087 -330.06541 0 589700 -330.06541 -330.06541 -0.22972447 -0.31151852 -0.17326316 -0.20439172 -330.06541 0 589800 -330.06541 -330.06541 -0.0019057443 -0.0013302803 -0.0021292746 -0.002257678 -330.06541 0 589900 -330.06541 -330.06541 -7.627657e-05 -5.0757455e-05 -5.8851408e-05 -0.00011922085 -330.06541 0 589917 -330.06541 -330.06541 0.00029964443 0.0001924303 0.00034678056 0.00035972242 -330.06541 0 Loop time of 1.13984 on 1 procs for 684 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 = -330.064272118 -330.065413791 -330.065413791 Force two-norm initial, final = 0.541348 6.65093e-07 Force max component initial, final = 0.510973 4.46025e-07 Final line search alpha, max atom move = 1 4.46025e-07 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9526 | 0.9526 | 0.9526 | 0.0 | 83.57 Neigh | 0.039043 | 0.039043 | 0.039043 | 0.0 | 3.43 Comm | 0.049533 | 0.049533 | 0.049533 | 0.0 | 4.35 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.01 Modify | 0.00069213 | 0.00069213 | 0.00069213 | 0.0 | 0.06 Other | | 0.09783 | | | 8.58 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: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 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 : 589917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589917 -330.04196 -330.04196 108.06403 -0.95634512 51.817925 273.3305 -330.04196 0 590000 -330.04246 -330.04246 1.8947568 1.0837474 4.4758893 0.12463367 -330.04246 0 590100 -330.04247 -330.04247 -3.3064924 -1.7460405 -4.0303778 -4.1430588 -330.04247 0 590200 -330.04247 -330.04247 -0.020904225 -0.057093624 -0.11628862 0.11066957 -330.04247 0 590300 -330.04247 -330.04247 -0.0021828393 -0.0012915663 -0.0047794866 -0.00047746505 -330.04247 0 590400 -330.04247 -330.04247 -3.3844098e-07 -2.8154284e-06 -1.5462442e-06 3.3463497e-06 -330.04247 0 590500 -330.04247 -330.04247 7.7783158e-10 -3.7997012e-09 -8.4965783e-09 1.4629774e-08 -330.04247 0 590512 -330.04247 -330.04247 -1.767039e-08 2.6516985e-07 -3.7798986e-07 5.9808834e-08 -330.04247 0 Loop time of 1.00259 on 1 procs for 595 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 = -330.04196286 -330.042465555 -330.042465555 Force two-norm initial, final = 0.357609 5.78641e-10 Force max component initial, final = 0.338963 4.68798e-10 Final line search alpha, max atom move = 1 4.68798e-10 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81806 | 0.81806 | 0.81806 | 0.0 | 81.60 Neigh | 0.072453 | 0.072453 | 0.072453 | 0.0 | 7.23 Comm | 0.031571 | 0.031571 | 0.031571 | 0.0 | 3.15 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.01 Modify | 0.00061345 | 0.00061345 | 0.00061345 | 0.0 | 0.06 Other | | 0.07977 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 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 : 590512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 590512 -330.03094 -330.03094 51.473163 6.3339599 21.79702 126.28851 -330.03094 0 590600 -330.03105 -330.03105 0.12679466 -0.047568897 -0.026852757 0.45480564 -330.03105 0 590700 -330.03105 -330.03105 -0.18484568 -0.14312088 0.070330362 -0.48174652 -330.03105 0 590800 -330.03105 -330.03105 -0.51149811 -0.53344892 -0.48801916 -0.51302625 -330.03105 0 590900 -330.03105 -330.03105 -0.0034359676 -0.39680236 0.024283847 0.36221061 -330.03105 0 591000 -330.03105 -330.03105 4.3148582e-05 0.0010496987 -0.00075632149 -0.00016393143 -330.03105 0 591100 -330.03105 -330.03105 9.4980316e-07 5.4191547e-06 -2.4918832e-07 -2.3205569e-06 -330.03105 0 591188 -330.03105 -330.03105 -1.3982288e-08 -1.1134605e-08 -1.3395893e-08 -1.7416365e-08 -330.03105 0 Loop time of 1.05415 on 1 procs for 676 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 = -330.030937291 -330.031048596 -330.031048596 Force two-norm initial, final = 0.164943 4.89151e-11 Force max component initial, final = 0.156627 2.16002e-11 Final line search alpha, max atom move = 1 2.16002e-11 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90195 | 0.90195 | 0.90195 | 0.0 | 85.56 Neigh | 0.023525 | 0.023525 | 0.023525 | 0.0 | 2.23 Comm | 0.031359 | 0.031359 | 0.031359 | 0.0 | 2.97 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00065613 | 0.00065613 | 0.00065613 | 0.0 | 0.06 Other | | 0.09654 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 591188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591188 -330.03155 -330.03155 -12.6792 -5.1039523 -7.4790299 -25.454619 -330.03155 0 591200 -330.03157 -330.03157 -0.56367164 -2.3129237 1.1881854 -0.56627663 -330.03157 0 591300 -330.03157 -330.03157 -0.19031783 -0.46265182 -0.16040363 0.052101949 -330.03157 0 591400 -330.03157 -330.03157 -0.24115463 -0.2489265 -0.37296452 -0.10157288 -330.03157 0 591500 -330.03157 -330.03157 -0.25983539 -0.4426294 -0.13969197 -0.19718481 -330.03157 0 591600 -330.03157 -330.03157 0.039146449 0.10539392 0.037988247 -0.025942823 -330.03157 0 591700 -330.03157 -330.03157 0.00021936715 0.0031701304 0.025556911 -0.02806894 -330.03157 0 591800 -330.03157 -330.03157 -0.004841214 -0.0053843958 -0.0060057212 -0.003133525 -330.03157 0 591900 -330.03157 -330.03157 2.8792517e-06 -1.7919516e-07 -1.1762972e-06 9.9932476e-06 -330.03157 0 591909 -330.03157 -330.03157 1.6782635e-05 0.0028216936 -0.0022762844 -0.00049506128 -330.03157 0 Loop time of 1.12811 on 1 procs for 721 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 = -330.031548819 -330.031569009 -330.031569009 Force two-norm initial, final = 0.0388121 4.60726e-06 Force max component initial, final = 0.031571 3.49969e-06 Final line search alpha, max atom move = 1 3.49969e-06 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92205 | 0.92205 | 0.92205 | 0.0 | 81.73 Neigh | 0.0051632 | 0.0051632 | 0.0051632 | 0.0 | 0.46 Comm | 0.060034 | 0.060034 | 0.060034 | 0.0 | 5.32 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.00077105 | 0.00077105 | 0.00077105 | 0.0 | 0.07 Other | | 0.1399 | | | 12.40 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: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 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 : 591909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591909 -330.04366 -330.04366 -73.117714 -10.163746 -36.330156 -172.85924 -330.04366 0 592000 -330.0439 -330.0439 0.20826252 0.54169361 0.090643563 -0.0075496312 -330.0439 0 592100 -330.0439 -330.0439 -0.69616363 -0.76980561 -1.3423915 0.023706189 -330.0439 0 592200 -330.0439 -330.0439 -0.075854281 -0.087210819 -0.10588585 -0.034466173 -330.0439 0 592300 -330.0439 -330.0439 0.0014433367 -0.054150391 0.016555846 0.041924555 -330.0439 0 592400 -330.0439 -330.0439 0.016465097 0.022808342 0.015711834 0.010875115 -330.0439 0 592500 -330.0439 -330.0439 -0.00014001183 -0.00050977104 -0.00016151572 0.00025125128 -330.0439 0 592600 -330.0439 -330.0439 6.8580282e-07 1.9044707e-05 2.2223953e-06 -1.9209694e-05 -330.0439 0 592700 -330.0439 -330.0439 1.0399771e-09 -1.2800912e-09 -4.1913598e-09 8.5913823e-09 -330.0439 0 592793 -330.0439 -330.0439 -6.7882267e-11 -8.5925209e-10 2.0659089e-09 -1.4103036e-09 -330.0439 0 Loop time of 1.40203 on 1 procs for 884 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 = -330.043656318 -330.043901326 -330.043901326 Force two-norm initial, final = 0.229107 4.15071e-12 Force max component initial, final = 0.214393 2.56212e-12 Final line search alpha, max atom move = 1 2.56212e-12 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2357 | 1.2357 | 1.2357 | 0.0 | 88.13 Neigh | 0.021951 | 0.021951 | 0.021951 | 0.0 | 1.57 Comm | 0.033381 | 0.033381 | 0.033381 | 0.0 | 2.38 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.01 Modify | 0.00089765 | 0.00089765 | 0.00089765 | 0.0 | 0.06 Other | | 0.11 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 592793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 592793 -330.06671 -330.06671 -124.02378 4.0561579 -65.039582 -311.08792 -330.06671 0 592800 -330.06731 -330.06731 -16.630197 -13.046912 -6.9453704 -29.89831 -330.06731 0 592900 -330.06746 -330.06746 -5.3419678 -2.0626964 -7.0110623 -6.9521446 -330.06746 0 593000 -330.06746 -330.06746 -0.038805826 -0.054246645 -0.025770261 -0.036400573 -330.06746 0 593100 -330.06746 -330.06746 0.00042284736 9.0463533e-05 0.00076386316 0.00041421538 -330.06746 0 593200 -330.06746 -330.06746 0.00035006585 0.00042791346 0.00011431101 0.00050797306 -330.06746 0 593247 -330.06746 -330.06746 6.7736533e-06 7.8650801e-06 5.6494781e-06 6.8064016e-06 -330.06746 0 Loop time of 0.720523 on 1 procs for 454 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 = -330.066714616 -330.067458563 -330.067458563 Force two-norm initial, final = 0.409944 1.46888e-08 Force max component initial, final = 0.38581 9.75295e-09 Final line search alpha, max atom move = 1 9.75295e-09 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54292 | 0.54292 | 0.54292 | 0.0 | 75.35 Neigh | 0.025254 | 0.025254 | 0.025254 | 0.0 | 3.50 Comm | 0.051367 | 0.051367 | 0.051367 | 0.0 | 7.13 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.01 Modify | 0.00040483 | 0.00040483 | 0.00040483 | 0.0 | 0.06 Other | | 0.1005 | | | 13.95 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: 14722 ave 14722 max 14722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14722 Ave neighs/atom = 126.914 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 593247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593247 -330.09992 -330.09992 -168.88721 26.724135 -92.700205 -440.68556 -330.09992 0 593300 -330.10137 -330.10137 -3.1499686 -6.5547912 5.3533547 -8.2484692 -330.10137 0 593400 -330.10139 -330.10139 -1.7671169 -1.841117 -2.3265158 -1.1337179 -330.10139 0 593500 -330.10139 -330.10139 -0.50781633 -1.0351235 -0.20336933 -0.28495612 -330.10139 0 593600 -330.1014 -330.1014 0.29702896 -0.024867677 0.051323807 0.86463076 -330.1014 0 593700 -330.1014 -330.1014 -0.00067381587 -0.0020053016 3.6896469e-06 -1.9835642e-05 -330.1014 0 593800 -330.1014 -330.1014 -1.247871e-06 1.0740681e-05 3.4506429e-08 -1.4518801e-05 -330.1014 0 593900 -330.1014 -330.1014 -1.6500859e-08 2.2571656e-08 -2.1085743e-07 1.387832e-07 -330.1014 0 594000 -330.1014 -330.1014 6.3155727e-10 1.6092947e-09 -1.3921264e-09 1.6775036e-09 -330.1014 0 594100 -330.1014 -330.1014 -2.2979305e-09 -4.7590707e-09 -1.5720842e-09 -5.6263669e-10 -330.1014 0 594112 -330.1014 -330.1014 -2.394016e-09 -5.6279003e-09 -5.2083104e-09 3.6541626e-09 -330.1014 0 Loop time of 1.49797 on 1 procs for 865 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 = -330.09992435 -330.10139504 -330.10139504 Force two-norm initial, final = 0.580664 1.18343e-11 Force max component initial, final = 0.546478 6.97749e-12 Final line search alpha, max atom move = 1 6.97749e-12 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2525 | 1.2525 | 1.2525 | 0.0 | 83.62 Neigh | 0.041602 | 0.041602 | 0.041602 | 0.0 | 2.78 Comm | 0.055139 | 0.055139 | 0.055139 | 0.0 | 3.68 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.01 Modify | 0.00092816 | 0.00092816 | 0.00092816 | 0.0 | 0.06 Other | | 0.1476 | | | 9.85 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: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 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 : 594112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594112 -330.14216 -330.14216 -206.53899 54.023697 -116.56033 -557.08034 -330.14216 0 594200 -330.14449 -330.14449 -1.9300587 -7.9333692 -6.4807092 8.6239023 -330.14449 0 594300 -330.1445 -330.1445 -0.18673383 -0.15767973 -0.19137919 -0.21114258 -330.1445 0 594400 -330.1445 -330.1445 -0.016257501 0.016989087 0.019930162 -0.085691752 -330.1445 0 594500 -330.1445 -330.1445 0.094703426 0.085351289 0.1084299 0.09032909 -330.1445 0 594600 -330.1445 -330.1445 0.020393915 0.020318642 0.027241914 0.013621188 -330.1445 0 594700 -330.1445 -330.1445 7.9091222e-06 2.2400671e-05 3.5721833e-05 -3.4395138e-05 -330.1445 0 594763 -330.1445 -330.1445 -9.6283428e-06 -4.2392228e-05 9.4245693e-05 -8.0738493e-05 -330.1445 0 Loop time of 1.06323 on 1 procs for 651 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 = -330.142156921 -330.144504054 -330.144504054 Force two-norm initial, final = 0.734736 2.08076e-07 Force max component initial, final = 0.690716 1.16837e-07 Final line search alpha, max atom move = 1 1.16837e-07 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8601 | 0.8601 | 0.8601 | 0.0 | 80.90 Neigh | 0.042161 | 0.042161 | 0.042161 | 0.0 | 3.97 Comm | 0.041456 | 0.041456 | 0.041456 | 0.0 | 3.90 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00064397 | 0.00064397 | 0.00064397 | 0.0 | 0.06 Other | | 0.1188 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 594763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594763 -330.19143 -330.19143 -233.82619 84.163212 -135.49387 -650.1479 -330.19143 0 594800 -330.19453 -330.19453 -11.056683 -9.1768931 -30.363822 6.370665 -330.19453 0 594900 -330.19465 -330.19465 1.6706935 8.0144633 4.0937427 -7.0961256 -330.19465 0 595000 -330.19466 -330.19466 0.61809516 0.19817777 1.5512373 0.10487041 -330.19466 0 595100 -330.19466 -330.19466 0.12375166 0.6981627 -0.41114309 0.084235373 -330.19466 0 595200 -330.19466 -330.19466 -0.017942533 -0.19859212 -0.07871871 0.22348323 -330.19466 0 595300 -330.19466 -330.19466 0.0063382469 0.0064095249 0.0051968239 0.0074083919 -330.19466 0 595400 -330.19466 -330.19466 9.1123608e-05 6.9104548e-05 0.00033958694 -0.00013532066 -330.19466 0 595500 -330.19466 -330.19466 5.7372791e-07 3.744209e-07 6.1195712e-07 7.348057e-07 -330.19466 0 595510 -330.19466 -330.19466 -6.884884e-07 -8.6163313e-07 -1.1804576e-06 -2.3374425e-08 -330.19466 0 Loop time of 1.21139 on 1 procs for 747 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 = -330.191429564 -330.194659337 -330.194659337 Force two-norm initial, final = 0.859335 2.01293e-09 Force max component initial, final = 0.805968 1.46315e-09 Final line search alpha, max atom move = 1 1.46315e-09 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0051 | 1.0051 | 1.0051 | 0.0 | 82.97 Neigh | 0.10555 | 0.10555 | 0.10555 | 0.0 | 8.71 Comm | 0.044101 | 0.044101 | 0.044101 | 0.0 | 3.64 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.01 Modify | 0.00073457 | 0.00073457 | 0.00073457 | 0.0 | 0.06 Other | | 0.05575 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 114 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 595510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595510 -330.24457 -330.24457 -250.46447 106.22238 -150.74298 -706.87281 -330.24457 0 595600 -330.24841 -330.24841 -13.723164 -18.839786 -19.114925 -3.2147798 -330.24841 0 595700 -330.24849 -330.24849 -0.079356553 -0.90001667 -0.20756491 0.86951191 -330.24849 0 595800 -330.24849 -330.24849 -0.08669908 -0.46219049 0.45262773 -0.25053449 -330.24849 0 595900 -330.24849 -330.24849 -0.0018990221 -0.022400143 0.0089928673 0.0077102096 -330.24849 0 595992 -330.24849 -330.24849 -0.00011892526 -0.0024241256 0.0022443191 -0.0001769693 -330.24849 0 Loop time of 0.825524 on 1 procs for 482 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 = -330.244571038 -330.248487776 -330.248487776 Force two-norm initial, final = 0.937251 4.14812e-06 Force max component initial, final = 0.876117 3.00318e-06 Final line search alpha, max atom move = 1 3.00318e-06 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68475 | 0.68475 | 0.68475 | 0.0 | 82.95 Neigh | 0.028104 | 0.028104 | 0.028104 | 0.0 | 3.40 Comm | 0.04592 | 0.04592 | 0.04592 | 0.0 | 5.56 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00050116 | 0.00050116 | 0.00050116 | 0.0 | 0.06 Other | | 0.06616 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 75 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 595992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595992 -330.29704 -330.29704 -252.45616 114.54942 -161.50064 -710.41727 -330.29704 0 596000 -330.30021 -330.30021 -66.668441 -107.31599 -22.733614 -69.955719 -330.30021 0 596100 -330.30117 -330.30117 16.452866 4.4892629 18.953216 25.916118 -330.30117 0 596200 -330.30118 -330.30118 -0.35655148 -0.72250658 -0.27159882 -0.075549035 -330.30118 0 596300 -330.30118 -330.30118 -1.0565662 -1.4626033 -0.47054863 -1.2365467 -330.30118 0 596400 -330.30118 -330.30118 -1.0421164 -0.75539192 -1.7025398 -0.66841737 -330.30118 0 596500 -330.30118 -330.30118 -0.24908604 0.053005069 0.31367072 -1.1139339 -330.30118 0 596600 -330.30118 -330.30118 0.35201992 0.25425293 0.26483899 0.53696784 -330.30118 0 596700 -330.30118 -330.30118 0.053378696 0.027002032 0.064330623 0.068803431 -330.30118 0 596800 -330.30118 -330.30118 -0.010299115 -0.01818034 -0.011564055 -0.0011529487 -330.30118 0 596900 -330.30118 -330.30118 -2.3547368e-05 -0.00017355432 0.00030994114 -0.00020702892 -330.30118 0 597000 -330.30118 -330.30118 5.8660551e-06 1.4239019e-05 3.7671123e-06 -4.079658e-07 -330.30118 0 597100 -330.30118 -330.30118 -3.5077058e-08 -3.3111651e-07 3.6977104e-07 -1.4388571e-07 -330.30118 0 597142 -330.30118 -330.30118 -1.0673618e-08 -1.9091194e-08 -6.1178101e-09 -6.8118488e-09 -330.30118 0 Loop time of 1.8636 on 1 procs for 1150 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 = -330.297038545 -330.301179409 -330.301179409 Force two-norm initial, final = 0.946318 2.72193e-11 Force max component initial, final = 0.880328 2.36456e-11 Final line search alpha, max atom move = 1 2.36456e-11 Iterations, force evaluations = 1150 2300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.555 | 1.555 | 1.555 | 0.0 | 83.44 Neigh | 0.041387 | 0.041387 | 0.041387 | 0.0 | 2.22 Comm | 0.044365 | 0.044365 | 0.044365 | 0.0 | 2.38 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.01 Modify | 0.0011866 | 0.0011866 | 0.0011866 | 0.0 | 0.06 Other | | 0.2214 | | | 11.88 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: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 64 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 597142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 597142 -330.34264 -330.34264 -231.67541 111.71797 -163.55119 -643.19302 -330.34264 0 597200 -330.34621 -330.34621 -16.817024 -31.295223 -6.2030741 -12.952775 -330.34621 0 597300 -330.34628 -330.34628 -1.5906638 3.1265739 -4.0493314 -3.8492337 -330.34628 0 597400 -330.34628 -330.34628 -0.569207 -0.8419321 -0.20224728 -0.66344163 -330.34628 0 597500 -330.34628 -330.34628 -0.022195186 0.013301638 -0.028991568 -0.050895628 -330.34628 0 597600 -330.34628 -330.34628 0.045495239 0.051280588 0.011249106 0.073956024 -330.34628 0 597700 -330.34628 -330.34628 0.00091904957 0.00078849552 0.0015085641 0.00046008914 -330.34628 0 597800 -330.34628 -330.34628 7.0442815e-07 2.4666206e-06 7.5528197e-07 -1.1086181e-06 -330.34628 0 597900 -330.34628 -330.34628 4.0243469e-06 9.2723945e-06 1.5960951e-06 1.2045512e-06 -330.34628 0 597951 -330.34628 -330.34628 -2.4796157e-08 -7.502183e-09 -3.1159478e-08 -3.5726811e-08 -330.34628 0 Loop time of 1.33027 on 1 procs for 809 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 = -330.34263748 -330.346280333 -330.346280333 Force two-norm initial, final = 0.864004 6.20444e-11 Force max component initial, final = 0.79686 4.42709e-11 Final line search alpha, max atom move = 1 4.42709e-11 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0419 | 1.0419 | 1.0419 | 0.0 | 78.32 Neigh | 0.084008 | 0.084008 | 0.084008 | 0.0 | 6.32 Comm | 0.033511 | 0.033511 | 0.033511 | 0.0 | 2.52 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00086474 | 0.00086474 | 0.00086474 | 0.0 | 0.07 Other | | 0.1699 | | | 12.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14769 ave 14769 max 14769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14769 Ave neighs/atom = 127.319 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 : 597951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 597951 -330.37371 -330.37371 -176.68594 103.503 -150.23825 -483.32256 -330.37371 0 598000 -330.37587 -330.37587 -0.86743286 -66.98596 66.025095 -1.6414334 -330.37587 0 598100 -330.37602 -330.37602 1.1621757 2.2134716 1.4580049 -0.18494936 -330.37602 0 598200 -330.37602 -330.37602 0.31870336 -1.0006762 1.6108866 0.34589961 -330.37602 0 598300 -330.37602 -330.37602 -0.11923451 0.37165701 -0.56857529 -0.16078526 -330.37602 0 598400 -330.37602 -330.37602 -0.060863891 -0.10644931 0.015412815 -0.091555176 -330.37602 0 598500 -330.37602 -330.37602 -0.020911976 -0.010698746 -0.031010736 -0.021026446 -330.37602 0 598600 -330.37602 -330.37602 -0.0025478251 -0.0015073888 -0.003408594 -0.0027274925 -330.37602 0 598662 -330.37602 -330.37602 -1.8515803e-05 -7.5537831e-05 -0.00014159406 0.00016158448 -330.37602 0 Loop time of 1.16456 on 1 procs for 711 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 = -330.373706265 -330.376018952 -330.376018952 Force two-norm initial, final = 0.663464 2.05039e-06 Force max component initial, final = 0.59868 4.46046e-07 Final line search alpha, max atom move = 1 4.46046e-07 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91113 | 0.91113 | 0.91113 | 0.0 | 78.24 Neigh | 0.1069 | 0.1069 | 0.1069 | 0.0 | 9.18 Comm | 0.018532 | 0.018532 | 0.018532 | 0.0 | 1.59 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.01 Modify | 0.00072026 | 0.00072026 | 0.00072026 | 0.0 | 0.06 Other | | 0.1272 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 598662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598662 -330.38252 -330.38252 -69.445008 102.14841 -113.62975 -196.85369 -330.38252 0 598700 -330.38306 -330.38306 18.009575 9.3628392 27.198062 17.467824 -330.38306 0 598800 -330.3831 -330.3831 -0.73175369 -0.45613895 -0.89949187 -0.83963024 -330.3831 0 598900 -330.3831 -330.3831 -2.8499227 -4.8622538 -0.81647187 -2.8710425 -330.3831 0 599000 -330.3831 -330.3831 -0.9233912 -0.37701436 -1.2584271 -1.1347321 -330.3831 0 599100 -330.3831 -330.3831 0.28311182 0.38209295 0.048402501 0.41884 -330.3831 0 599200 -330.3831 -330.3831 0.17369317 -0.32979951 0.38922486 0.46165415 -330.3831 0 599300 -330.3831 -330.3831 0.10226379 0.32868315 -0.068726987 0.046835212 -330.3831 0 599400 -330.3831 -330.3831 -0.022189752 -0.029833588 -6.7586655e-05 -0.03666808 -330.3831 0 599500 -330.3831 -330.3831 -0.00041204868 0.0056040008 0.011508739 -0.018348886 -330.3831 0 599543 -330.3831 -330.3831 0.0029978039 -0.00061874504 -0.00068532499 0.010297482 -330.3831 0 Loop time of 1.43595 on 1 procs for 881 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 = -330.382524335 -330.383100682 -330.383100682 Force two-norm initial, final = 0.319667 1.31878e-05 Force max component initial, final = 0.2438 1.27542e-05 Final line search alpha, max atom move = 1 1.27542e-05 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.151 | 1.151 | 1.151 | 0.0 | 80.15 Neigh | 0.068072 | 0.068072 | 0.068072 | 0.0 | 4.74 Comm | 0.073182 | 0.073182 | 0.073182 | 0.0 | 5.10 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.01 Modify | 0.00093222 | 0.00093222 | 0.00093222 | 0.0 | 0.06 Other | | 0.1426 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 599543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599543 -330.36302 -330.36302 144.1546 153.99833 -52.713101 331.17857 -330.36302 0 599600 -330.36411 -330.36411 0.094501468 2.6057285 -6.022568 3.7003439 -330.36411 0 599700 -330.36414 -330.36414 0.53655041 2.6842628 0.74827105 -1.8228826 -330.36414 0 599800 -330.36415 -330.36415 -0.6344691 -1.0065273 -0.52611196 -0.37076802 -330.36415 0 599900 -330.36415 -330.36415 -0.090737016 -0.41532033 -0.041852416 0.1849617 -330.36415 0 600000 -330.36415 -330.36415 -0.27169684 0.58925656 -0.20174467 -1.2026024 -330.36415 0 600100 -330.36415 -330.36415 -0.12448838 -0.18282108 -0.067933923 -0.12271012 -330.36415 0 600200 -330.36415 -330.36415 -0.087801028 -0.12989263 -0.02775918 -0.10575127 -330.36415 0 600300 -330.36415 -330.36415 -0.0011779674 -0.001569893 -0.0006355758 -0.0013284335 -330.36415 0 600400 -330.36415 -330.36415 -0.00039385102 -0.00029861083 -0.00042682569 -0.00045611655 -330.36415 0 600483 -330.36415 -330.36415 1.5979288e-06 1.5691843e-06 1.765803e-06 1.4587992e-06 -330.36415 0 Loop time of 1.57999 on 1 procs for 940 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 = -330.363015167 -330.364147454 -330.364147454 Force two-norm initial, final = 0.475287 3.7841e-09 Force max component initial, final = 0.410132 2.18731e-09 Final line search alpha, max atom move = 1 2.18731e-09 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2837 | 1.2837 | 1.2837 | 0.0 | 81.25 Neigh | 0.093292 | 0.093292 | 0.093292 | 0.0 | 5.90 Comm | 0.048871 | 0.048871 | 0.048871 | 0.0 | 3.09 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.01 Modify | 0.00098419 | 0.00098419 | 0.00098419 | 0.0 | 0.06 Other | | 0.153 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3427 ave 3427 max 3427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14763 ave 14763 max 14763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14763 Ave neighs/atom = 127.267 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 : 600483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600483 -330.31514 -330.31514 334.82399 176.915 -0.8830777 828.44006 -330.31514 0 600500 -330.31985 -330.31985 -2.5354218 -5.2794921 5.8553306 -8.1821039 -330.31985 0 600600 -330.32023 -330.32023 -9.5429103 0.98337299 -11.406722 -18.205382 -330.32023 0 600700 -330.32023 -330.32023 -0.92633339 -0.43696078 -2.5172493 0.17520995 -330.32023 0 600800 -330.32023 -330.32023 -1.1199502 -2.8023134 -0.78238927 0.22485206 -330.32023 0 600900 -330.32023 -330.32023 0.16114897 0.11970821 0.067519239 0.29621947 -330.32023 0 601000 -330.32023 -330.32023 -0.0041068909 -0.011927075 0.013688193 -0.01408179 -330.32023 0 601100 -330.32023 -330.32023 -5.893702e-05 -3.014155e-05 -0.00017180714 2.5137625e-05 -330.32023 0 601200 -330.32023 -330.32023 8.4458676e-07 1.4555773e-06 1.3269858e-06 -2.4880284e-07 -330.32023 0 601278 -330.32023 -330.32023 2.441546e-08 -8.7894777e-09 2.4944758e-08 5.7091101e-08 -330.32023 0 Loop time of 1.30693 on 1 procs for 795 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 = -330.315144867 -330.320232831 -330.320232831 Force two-norm initial, final = 1.08952 7.82169e-11 Force max component initial, final = 1.02606 7.06983e-11 Final line search alpha, max atom move = 1 7.06983e-11 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99662 | 0.99662 | 0.99662 | 0.0 | 76.26 Neigh | 0.083297 | 0.083297 | 0.083297 | 0.0 | 6.37 Comm | 0.069352 | 0.069352 | 0.069352 | 0.0 | 5.31 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.01 Modify | 0.00090098 | 0.00090098 | 0.00090098 | 0.0 | 0.07 Other | | 0.1566 | | | 11.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3426 ave 3426 max 3426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 Neighbor list builds = 94 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 601278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 601278 -330.24894 -330.24894 410.27595 121.41136 29.958304 1079.4582 -330.24894 0 601300 -330.25648 -330.25648 -60.664868 -79.698816 -42.798281 -59.497506 -330.25648 0 601400 -330.25699 -330.25699 2.9922796 -10.729807 9.222435 10.484211 -330.25699 0 601500 -330.257 -330.257 -0.92335974 -0.7766402 -1.6108149 -0.38262416 -330.257 0 601600 -330.257 -330.257 -0.44955655 -0.26626665 0.11519678 -1.1975998 -330.257 0 601700 -330.257 -330.257 -0.075810819 0.031847231 -0.081310787 -0.1779689 -330.257 0 601800 -330.257 -330.257 -0.20327498 -0.445883 -0.19035879 0.026416851 -330.257 0 601900 -330.257 -330.257 -0.021824578 0.083680015 -0.1026364 -0.046517352 -330.257 0 602000 -330.257 -330.257 1.8967981e-05 0.0095422102 0.0091329999 -0.018618306 -330.257 0 602100 -330.257 -330.257 0.00077901402 0.00035833287 0.0012474386 0.00073127061 -330.257 0 602200 -330.257 -330.257 2.4789584e-06 1.1428282e-06 2.1215478e-06 4.1724991e-06 -330.257 0 602300 -330.257 -330.257 5.6648501e-08 1.0015589e-07 5.6126937e-07 -4.9147976e-07 -330.257 0 602400 -330.257 -330.257 6.2101507e-08 1.7027796e-08 7.335482e-08 9.5921903e-08 -330.257 0 602454 -330.257 -330.257 -6.2966177e-09 -1.4061438e-08 -2.3184064e-09 -2.5100082e-09 -330.257 0 Loop time of 1.89269 on 1 procs for 1176 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 = -330.248935398 -330.25700206 -330.25700206 Force two-norm initial, final = 1.39912 2.24915e-11 Force max component initial, final = 1.33729 1.74282e-11 Final line search alpha, max atom move = 1 1.74282e-11 Iterations, force evaluations = 1176 2352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5897 | 1.5897 | 1.5897 | 0.0 | 83.99 Neigh | 0.06282 | 0.06282 | 0.06282 | 0.0 | 3.32 Comm | 0.029298 | 0.029298 | 0.029298 | 0.0 | 1.55 Output | 0.012509 | 0.012509 | 0.012509 | 0.0 | 0.66 Modify | 0.0012255 | 0.0012255 | 0.0012255 | 0.0 | 0.06 Other | | 0.1971 | | | 10.42 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: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 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 : 602454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 602454 -330.17247 -330.17247 426.65523 46.385713 44.315213 1189.2648 -330.17247 0 602500 -330.18168 -330.18168 7.3884675 -61.650697 81.274445 2.5416547 -330.18168 0 602600 -330.18187 -330.18187 18.034794 18.150294 11.967898 23.98619 -330.18187 0 602700 -330.18187 -330.18187 -0.46126304 0.43119084 -0.57554436 -1.2394356 -330.18187 0 602800 -330.18187 -330.18187 -0.16590032 -0.10460136 -0.18592838 -0.20717122 -330.18187 0 602900 -330.18187 -330.18187 0.029437252 0.01696394 0.050854807 0.020493009 -330.18187 0 603000 -330.18187 -330.18187 0.0019159297 0.001468874 0.0012041739 0.0030747412 -330.18187 0 603100 -330.18187 -330.18187 0.0015607037 0.001746248 0.0011345052 0.001801358 -330.18187 0 603200 -330.18187 -330.18187 0.00049965626 -0.0021242525 0.0029541419 0.00066907931 -330.18187 0 603256 -330.18187 -330.18187 2.4181951e-07 6.4750987e-07 -5.1406275e-07 5.9201141e-07 -330.18187 0 Loop time of 1.39654 on 1 procs for 802 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 = -330.172467117 -330.181874801 -330.181874801 Force two-norm initial, final = 1.53381 4.50986e-09 Force max component initial, final = 1.47375 9.11149e-10 Final line search alpha, max atom move = 1 9.11149e-10 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1394 | 1.1394 | 1.1394 | 0.0 | 81.58 Neigh | 0.10129 | 0.10129 | 0.10129 | 0.0 | 7.25 Comm | 0.038674 | 0.038674 | 0.038674 | 0.0 | 2.77 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.0008471 | 0.0008471 | 0.0008471 | 0.0 | 0.06 Other | | 0.1162 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 Neighbor list builds = 96 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 603256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 603256 -330.09217 -330.09217 416.55819 -15.015678 49.865222 1214.825 -330.09217 0 603300 -330.1014 -330.1014 12.655039 6.9537452 21.156906 9.8544663 -330.1014 0 603400 -330.10166 -330.10166 -2.5274496 -1.3631674 -13.066115 6.8469334 -330.10166 0 603500 -330.10167 -330.10167 -0.69095013 -0.30306552 -0.64365631 -1.1261286 -330.10167 0 603600 -330.10167 -330.10167 -0.059029964 0.37946507 -0.23489339 -0.32166158 -330.10167 0 603700 -330.10167 -330.10167 0.00016929048 1.0656877e-05 -9.6069208e-05 0.00059328378 -330.10167 0 603800 -330.10167 -330.10167 -3.0839438e-07 -2.9689293e-06 -1.2118426e-06 3.2555888e-06 -330.10167 0 603900 -330.10167 -330.10167 -1.085981e-07 -1.2839691e-07 -1.2748439e-07 -6.9912994e-08 -330.10167 0 603946 -330.10167 -330.10167 -4.2390513e-08 -5.1026966e-08 -3.7998972e-08 -3.81456e-08 -330.10167 0 Loop time of 1.20761 on 1 procs for 690 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 = -330.092171149 -330.101668855 -330.101668855 Force two-norm initial, final = 1.56519 9.32753e-11 Force max component initial, final = 1.50588 6.32877e-11 Final line search alpha, max atom move = 1 6.32877e-11 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95568 | 0.95568 | 0.95568 | 0.0 | 79.14 Neigh | 0.11341 | 0.11341 | 0.11341 | 0.0 | 9.39 Comm | 0.020213 | 0.020213 | 0.020213 | 0.0 | 1.67 Output | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.01 Modify | 0.00072193 | 0.00072193 | 0.00072193 | 0.0 | 0.06 Other | | 0.1174 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14726 ave 14726 max 14726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14726 Ave neighs/atom = 126.948 Neighbor list builds = 108 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 603946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 603946 -330.01338 -330.01338 396.95196 -47.586575 52.914837 1185.5276 -330.01338 0 604000 -330.02193 -330.02193 44.496001 75.821681 22.031709 35.634614 -330.02193 0 604100 -330.02215 -330.02215 -2.1059647 0.82873103 -7.4635821 0.31695699 -330.02215 0 604200 -330.02215 -330.02215 -0.068983506 -0.20729852 -0.10353567 0.10388367 -330.02215 0 604300 -330.02215 -330.02215 -0.77622788 -0.84811435 -0.66055409 -0.82001521 -330.02215 0 604400 -330.02215 -330.02215 0.0020319928 0.0024165283 0.0023077805 0.0013716697 -330.02215 0 604500 -330.02215 -330.02215 -1.8408845e-05 -1.1400206e-05 -2.138648e-05 -2.2439849e-05 -330.02215 0 604600 -330.02215 -330.02215 -5.9991277e-10 -6.578469e-09 3.0708689e-10 4.4716438e-09 -330.02215 0 604647 -330.02215 -330.02215 -4.4957477e-08 -1.2088223e-07 -5.2318562e-09 -8.7583401e-09 -330.02215 0 Loop time of 1.13011 on 1 procs for 701 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 = -330.013380941 -330.022151482 -330.022151482 Force two-norm initial, final = 1.52743 1.51283e-10 Force max component initial, final = 1.47001 1.49971e-10 Final line search alpha, max atom move = 1 1.49971e-10 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91615 | 0.91615 | 0.91615 | 0.0 | 81.07 Neigh | 0.042248 | 0.042248 | 0.042248 | 0.0 | 3.74 Comm | 0.034687 | 0.034687 | 0.034687 | 0.0 | 3.07 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00066304 | 0.00066304 | 0.00066304 | 0.0 | 0.06 Other | | 0.1362 | | | 12.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 604647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604647 -329.99229 -329.99229 136.0596 46.296033 -38.83706 400.71983 -329.99229 0 604700 -329.99327 -329.99327 -6.6672153 -4.218159 -4.5516259 -11.231861 -329.99327 0 604800 -329.9933 -329.9933 -0.59891848 1.8226625 -3.474747 -0.14467089 -329.9933 0 604900 -329.9933 -329.9933 0.084203859 0.85909793 0.050569331 -0.65705568 -329.9933 0 605000 -329.9933 -329.9933 0.03082989 -1.2580823 0.16408214 1.1864898 -329.9933 0 605045 -329.9933 -329.9933 -0.020467607 -0.040015901 0.03896609 -0.060353009 -329.9933 0 Loop time of 0.685478 on 1 procs for 398 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 = -329.99229359 -329.993301999 -329.993301999 Force two-norm initial, final = 0.519763 0.000104403 Force max component initial, final = 0.497026 7.48529e-05 Final line search alpha, max atom move = 1 7.48529e-05 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55908 | 0.55908 | 0.55908 | 0.0 | 81.56 Neigh | 0.055455 | 0.055455 | 0.055455 | 0.0 | 8.09 Comm | 0.011347 | 0.011347 | 0.011347 | 0.0 | 1.66 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.01 Modify | 0.00041246 | 0.00041246 | 0.00041246 | 0.0 | 0.06 Other | | 0.05911 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 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 : 605045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605045 -329.9102 -329.9102 385.60496 -40.792307 53.86554 1143.7416 -329.9102 0 605100 -329.91791 -329.91791 -9.7103484 32.147401 -46.55412 -14.724327 -329.91791 0 605200 -329.91804 -329.91804 -0.22592509 -0.33609837 -0.48291234 0.14123545 -329.91804 0 605300 -329.91804 -329.91804 -0.03421566 -0.14763066 -0.018740674 0.063724358 -329.91804 0 605400 -329.91804 -329.91804 0.0023301761 0.020642488 0.064158059 -0.077810019 -329.91804 0 605500 -329.91804 -329.91804 0.0093264349 0.015867508 0.026684376 -0.014572579 -329.91804 0 605568 -329.91804 -329.91804 -0.018239235 -0.022928591 -0.02238993 -0.0093991841 -329.91804 0 Loop time of 0.898682 on 1 procs for 523 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 = -329.910197639 -329.918037314 -329.918037314 Force two-norm initial, final = 1.47167 4.15342e-05 Force max component initial, final = 1.41878 2.84567e-05 Final line search alpha, max atom move = 1 2.84567e-05 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73263 | 0.73263 | 0.73263 | 0.0 | 81.52 Neigh | 0.051665 | 0.051665 | 0.051665 | 0.0 | 5.75 Comm | 0.043127 | 0.043127 | 0.043127 | 0.0 | 4.80 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.01 Modify | 0.00056767 | 0.00056767 | 0.00056767 | 0.0 | 0.06 Other | | 0.07059 | | | 7.85 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: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 605568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605568 -329.84582 -329.84582 341.01814 -46.152022 48.616578 1020.5899 -329.84582 0 605600 -329.85167 -329.85167 7.8467487 9.4606979 -4.3644888 18.444037 -329.85167 0 605700 -329.85193 -329.85193 -13.280236 -22.512496 -0.10628469 -17.221927 -329.85193 0 605800 -329.85193 -329.85193 0.036032043 -0.09494737 -0.83965924 1.0427027 -329.85193 0 605900 -329.85194 -329.85194 -0.047918639 0.45912729 0.12610543 -0.72898864 -329.85194 0 606000 -329.85194 -329.85194 -0.48005275 -0.43070538 -0.46183029 -0.5476226 -329.85194 0 606048 -329.85194 -329.85194 0.019939558 -0.00080880544 0.018471833 0.042155647 -329.85194 0 Loop time of 0.834686 on 1 procs for 480 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 = -329.845823005 -329.851935482 -329.851935482 Force two-norm initial, final = 1.3128 8.75718e-05 Force max component initial, final = 1.26641 5.23024e-05 Final line search alpha, max atom move = 1 5.23024e-05 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64276 | 0.64276 | 0.64276 | 0.0 | 77.01 Neigh | 0.079099 | 0.079099 | 0.079099 | 0.0 | 9.48 Comm | 0.029275 | 0.029275 | 0.029275 | 0.0 | 3.51 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.01 Modify | 0.00055337 | 0.00055337 | 0.00055337 | 0.0 | 0.07 Other | | 0.08291 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 79 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 606048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 606048 -329.79156 -329.79156 282.93914 -57.381235 37.051916 869.14673 -329.79156 0 606100 -329.79582 -329.79582 6.7226875 4.8801765 5.9454784 9.3424075 -329.79582 0 606200 -329.79593 -329.79593 5.9936797 3.403241 5.7331592 8.8446388 -329.79593 0 606300 -329.79593 -329.79593 -0.15208378 0.10766996 -0.64113926 0.077217973 -329.79593 0 606400 -329.79593 -329.79593 0.017400056 0.24944124 -0.0033050138 -0.19393605 -329.79593 0 606500 -329.79593 -329.79593 -0.018700632 -0.0091202923 -0.0514298 0.0044481949 -329.79593 0 606600 -329.79593 -329.79593 0.0008541075 0.032605193 0.036302993 -0.066345864 -329.79593 0 606700 -329.79593 -329.79593 -0.00056097377 -0.0008370633 -0.0060495192 0.0052036612 -329.79593 0 606800 -329.79593 -329.79593 -0.0014589405 -0.0072688109 0.010826164 -0.007934175 -329.79593 0 606900 -329.79593 -329.79593 -1.4004179e-05 -6.2508245e-05 -2.8300115e-06 2.3325719e-05 -329.79593 0 606950 -329.79593 -329.79593 -5.4294225e-07 1.1606389e-06 2.0118148e-06 -4.8012805e-06 -329.79593 0 Loop time of 1.52228 on 1 procs for 902 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 = -329.791564519 -329.795931709 -329.795931709 Force two-norm initial, final = 1.1184 1.25679e-08 Force max component initial, final = 1.07879 5.95873e-09 Final line search alpha, max atom move = 1 5.95873e-09 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2821 | 1.2821 | 1.2821 | 0.0 | 84.22 Neigh | 0.059802 | 0.059802 | 0.059802 | 0.0 | 3.93 Comm | 0.023767 | 0.023767 | 0.023767 | 0.0 | 1.56 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.01 Modify | 0.00098801 | 0.00098801 | 0.00098801 | 0.0 | 0.06 Other | | 0.1554 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14674 ave 14674 max 14674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14674 Ave neighs/atom = 126.5 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 : 606950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 606950 -329.74717 -329.74717 222.65128 -61.734847 25.088297 704.60039 -329.74717 0 607000 -329.74994 -329.74994 -17.21112 -37.999508 -25.368965 11.735113 -329.74994 0 607100 -329.75002 -329.75002 0.37026626 0.33120682 0.65942184 0.12017013 -329.75002 0 607200 -329.75002 -329.75002 0.87236046 -0.15282166 2.3140897 0.45581336 -329.75002 0 607300 -329.75002 -329.75002 0.33528083 -0.18980991 0.363706 0.83194639 -329.75002 0 607400 -329.75002 -329.75002 -0.028265934 -0.0079298068 0.069149332 -0.14601733 -329.75002 0 607500 -329.75002 -329.75002 0.030122566 0.036174125 0.019198983 0.034994591 -329.75002 0 607600 -329.75002 -329.75002 0.00053743864 -0.0012093033 0.00010513475 0.0027164845 -329.75002 0 607700 -329.75002 -329.75002 -0.00012026803 -5.67151e-05 -0.00027556856 -2.8520417e-05 -329.75002 0 607753 -329.75002 -329.75002 2.9986818e-05 5.5533279e-05 6.7225674e-05 -3.2798499e-05 -329.75002 0 Loop time of 1.28446 on 1 procs for 803 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 = -329.747169283 -329.750018819 -329.750018819 Force two-norm initial, final = 0.907592 1.21285e-07 Force max component initial, final = 0.874767 8.3476e-08 Final line search alpha, max atom move = 1 8.3476e-08 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1188 | 1.1188 | 1.1188 | 0.0 | 87.10 Neigh | 0.039985 | 0.039985 | 0.039985 | 0.0 | 3.11 Comm | 0.019819 | 0.019819 | 0.019819 | 0.0 | 1.54 Output | 0.015797 | 0.015797 | 0.015797 | 0.0 | 1.23 Modify | 0.00078845 | 0.00078845 | 0.00078845 | 0.0 | 0.06 Other | | 0.08931 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14661 ave 14661 max 14661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14661 Ave neighs/atom = 126.388 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 : 607753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 607753 -329.71248 -329.71248 169.72788 -45.870856 16.289278 538.76523 -329.71248 0 607800 -329.7141 -329.7141 55.958545 26.97909 65.449273 75.447274 -329.7141 0 607900 -329.71415 -329.71415 0.60022421 0.35342153 0.75530869 0.6919424 -329.71415 0 608000 -329.71415 -329.71415 0.20840961 0.36439377 0.15328732 0.10754774 -329.71415 0 608100 -329.71415 -329.71415 0.12782184 -0.04133835 0.31105164 0.11375223 -329.71415 0 608200 -329.71415 -329.71415 0.018656806 -0.046592917 0.11699539 -0.014432052 -329.71415 0 608300 -329.71415 -329.71415 0.037047017 -0.01181535 -0.0018198194 0.12477622 -329.71415 0 608400 -329.71415 -329.71415 0.11664464 0.069256443 0.12375198 0.15692549 -329.71415 0 608500 -329.71415 -329.71415 0.0040116698 0.08845709 0.038708017 -0.1151301 -329.71415 0 608600 -329.71415 -329.71415 0.00013611359 0.00073419629 -0.0030783277 0.0027524722 -329.71415 0 608700 -329.71415 -329.71415 -4.8911848e-06 0.00014302087 -9.3834129e-05 -6.3860297e-05 -329.71415 0 608737 -329.71415 -329.71415 -1.1772519e-05 -8.8382884e-06 -1.2687481e-05 -1.3791787e-05 -329.71415 0 Loop time of 1.61833 on 1 procs for 984 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 = -329.712480142 -329.714148718 -329.714148718 Force two-norm initial, final = 0.693712 3.31873e-08 Force max component initial, final = 0.669008 1.71247e-08 Final line search alpha, max atom move = 1 1.71247e-08 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3713 | 1.3713 | 1.3713 | 0.0 | 84.73 Neigh | 0.040989 | 0.040989 | 0.040989 | 0.0 | 2.53 Comm | 0.065042 | 0.065042 | 0.065042 | 0.0 | 4.02 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.01 Modify | 0.0010545 | 0.0010545 | 0.0010545 | 0.0 | 0.07 Other | | 0.1398 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14673 ave 14673 max 14673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14673 Ave neighs/atom = 126.491 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 608737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608737 -329.68787 -329.68787 124.07264 -13.101328 10.237902 375.08134 -329.68787 0 608800 -329.68867 -329.68867 -1.7615905 -0.45791838 -2.3349338 -2.4919194 -329.68867 0 608900 -329.68869 -329.68869 -0.82208919 -1.8408429 -2.4624344 1.8370098 -329.68869 0 609000 -329.68869 -329.68869 0.26401981 0.20453818 0.25144324 0.336078 -329.68869 0 609100 -329.68869 -329.68869 -0.043575871 -0.29355298 0.1734428 -0.010617424 -329.68869 0 609200 -329.68869 -329.68869 -0.0009489247 -0.0054552917 0.0037981062 -0.0011895886 -329.68869 0 609300 -329.68869 -329.68869 -0.00044790883 -0.00046147396 -0.00030983444 -0.00057241808 -329.68869 0 609358 -329.68869 -329.68869 -0.00035302724 -0.00028781793 -0.0005147658 -0.000256498 -329.68869 0 Loop time of 0.915328 on 1 procs for 621 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 = -329.687869012 -329.688689247 -329.688689247 Force two-norm initial, final = 0.481711 8.47948e-07 Force max component initial, final = 0.465823 6.39376e-07 Final line search alpha, max atom move = 1 6.39376e-07 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79884 | 0.79884 | 0.79884 | 0.0 | 87.27 Neigh | 0.035868 | 0.035868 | 0.035868 | 0.0 | 3.92 Comm | 0.023538 | 0.023538 | 0.023538 | 0.0 | 2.57 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.01 Modify | 0.0005877 | 0.0005877 | 0.0005877 | 0.0 | 0.06 Other | | 0.05638 | | | 6.16 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: 14667 ave 14667 max 14667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14667 Ave neighs/atom = 126.44 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 : 609358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609358 -329.67407 -329.67407 75.125801 11.140111 5.2766742 208.96062 -329.67407 0 609400 -329.67433 -329.67433 0.18535866 -2.351984 0.68335632 2.2247036 -329.67433 0 609500 -329.67433 -329.67433 0.37889911 -1.1235176 1.1162381 1.1439768 -329.67433 0 609600 -329.67433 -329.67433 0.55205706 1.962136 0.47192095 -0.77788574 -329.67433 0 609700 -329.67433 -329.67433 0.28092366 0.63412234 -0.32982789 0.53847654 -329.67433 0 609800 -329.67433 -329.67433 0.51549287 0.37069601 0.41217357 0.76360902 -329.67433 0 609891 -329.67433 -329.67433 -0.0025587349 -0.00051696246 -0.0018306609 -0.0053285815 -329.67433 0 Loop time of 0.459874 on 1 procs for 533 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 = -329.674066277 -329.674333975 -329.674333975 Force two-norm initial, final = 0.268927 7.52959e-06 Force max component initial, final = 0.259542 6.61837e-06 Final line search alpha, max atom move = 1 6.61837e-06 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38338 | 0.38338 | 0.38338 | 0.0 | 83.37 Neigh | 0.016198 | 0.016198 | 0.016198 | 0.0 | 3.52 Comm | 0.014449 | 0.014449 | 0.014449 | 0.0 | 3.14 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00059938 | 0.00059938 | 0.00059938 | 0.0 | 0.13 Other | | 0.04515 | | | 9.82 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: 14667 ave 14667 max 14667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14667 Ave neighs/atom = 126.44 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 : 609891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609891 -329.67159 -329.67159 14.187001 5.1124552 0.52508618 36.923462 -329.67159 0 609900 -329.6716 -329.6716 19.33993 11.730137 11.035404 35.254249 -329.6716 0 610000 -329.67161 -329.67161 0.051265022 0.23439465 -0.30008165 0.21948206 -329.67161 0 610100 -329.67161 -329.67161 0.013415138 -0.1297314 0.19139464 -0.021417828 -329.67161 0 610200 -329.67161 -329.67161 0.12242205 0.0051124266 -0.066215485 0.42836922 -329.67161 0 610300 -329.67161 -329.67161 7.2201419e-05 -0.00069570502 0.00072600413 0.00018630516 -329.67161 0 610400 -329.67161 -329.67161 -8.4830357e-05 -3.6799857e-05 -8.3622598e-05 -0.00013406862 -329.67161 0 610471 -329.67161 -329.67161 4.0769197e-07 -3.5637092e-07 1.7432176e-06 -1.637708e-07 -329.67161 0 Loop time of 0.8504 on 1 procs for 580 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 = -329.671586369 -329.671608466 -329.671608466 Force two-norm initial, final = 0.0503195 2.41346e-09 Force max component initial, final = 0.0458643 2.16537e-09 Final line search alpha, max atom move = 1 2.16537e-09 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72654 | 0.72654 | 0.72654 | 0.0 | 85.43 Neigh | 0.0074675 | 0.0074675 | 0.0074675 | 0.0 | 0.88 Comm | 0.027583 | 0.027583 | 0.027583 | 0.0 | 3.24 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.00056171 | 0.00056171 | 0.00056171 | 0.0 | 0.07 Other | | 0.08814 | | | 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: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 18 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 : 610471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610471 -329.68048 -329.68048 -48.945435 -10.642343 -3.8807585 -132.3132 -329.68048 0 610500 -329.68059 -329.68059 -0.62972662 -1.466795 -0.85053547 0.42815066 -329.68059 0 610600 -329.68059 -329.68059 1.1746885 -0.12317712 2.12349 1.5237527 -329.68059 0 610700 -329.6806 -329.6806 0.29132546 0.38835362 0.12291564 0.36270713 -329.6806 0 610800 -329.6806 -329.6806 0.22281853 0.23172508 0.28711776 0.14961275 -329.6806 0 610900 -329.6806 -329.6806 -0.12504914 -0.11296733 -0.14672286 -0.11545725 -329.6806 0 611000 -329.6806 -329.6806 -0.061977619 -0.098242529 -0.0060173499 -0.081672979 -329.6806 0 611100 -329.6806 -329.6806 -0.001737945 -0.0042875134 -0.0010684705 0.00014214893 -329.6806 0 611200 -329.6806 -329.6806 -3.4756405e-05 0.0011966476 0.00076851339 -0.0020694302 -329.6806 0 611256 -329.6806 -329.6806 -1.5247659e-07 -1.7314686e-07 -6.5211578e-08 -2.1907133e-07 -329.6806 0 Loop time of 0.957578 on 1 procs for 785 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 = -329.680477549 -329.680595584 -329.680595584 Force two-norm initial, final = 0.170953 4.45973e-09 Force max component initial, final = 0.164354 8.57811e-10 Final line search alpha, max atom move = 1 8.57811e-10 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80918 | 0.80918 | 0.80918 | 0.0 | 84.50 Neigh | 0.023404 | 0.023404 | 0.023404 | 0.0 | 2.44 Comm | 0.018497 | 0.018497 | 0.018497 | 0.0 | 1.93 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.02 Modify | 0.00081325 | 0.00081325 | 0.00081325 | 0.0 | 0.08 Other | | 0.1055 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 611256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611256 -329.7004 -329.7004 -98.69217 -1.0815201 -7.6073811 -287.38761 -329.7004 0 611300 -329.7009 -329.7009 11.122273 15.712285 10.6602 6.994334 -329.7009 0 611400 -329.70092 -329.70092 0.28426554 1.1532292 -2.3356447 2.0352121 -329.70092 0 611500 -329.70092 -329.70092 -0.0072310765 0.072682208 -0.08548648 -0.0088889574 -329.70092 0 611600 -329.70092 -329.70092 -0.012070646 -0.042158362 0.01841712 -0.012470696 -329.70092 0 611700 -329.70092 -329.70092 -1.0283465e-05 -9.6438021e-06 -1.1384286e-05 -9.8223074e-06 -329.70092 0 611800 -329.70092 -329.70092 1.398863e-09 7.9039892e-08 9.4455234e-08 -1.6929854e-07 -329.70092 0 611888 -329.70092 -329.70092 7.6587284e-08 1.1407596e-07 4.6340937e-08 6.9344952e-08 -329.70092 0 Loop time of 0.621363 on 1 procs for 632 steps with 116 atoms 83.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.700398201 -329.700917443 -329.700917443 Force two-norm initial, final = 0.369142 1.75703e-10 Force max component initial, final = 0.356966 1.4168e-10 Final line search alpha, max atom move = 1 1.4168e-10 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49652 | 0.49652 | 0.49652 | 0.0 | 79.91 Neigh | 0.023111 | 0.023111 | 0.023111 | 0.0 | 3.72 Comm | 0.016135 | 0.016135 | 0.016135 | 0.0 | 2.60 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.02 Modify | 0.00068927 | 0.00068927 | 0.00068927 | 0.0 | 0.11 Other | | 0.08479 | | | 13.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 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 : 611888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611888 -329.7307 -329.7307 -137.28697 29.367315 -11.183936 -430.04429 -329.7307 0 611900 -329.73172 -329.73172 66.255059 -37.920873 186.31072 50.375329 -329.73172 0 612000 -329.73188 -329.73188 -0.98937822 -0.39008459 -1.9345281 -0.64352202 -329.73188 0 612100 -329.73188 -329.73188 0.81221219 3.2427208 1.0344731 -1.8405573 -329.73188 0 612200 -329.73188 -329.73188 -0.66799827 -0.34381399 -0.87316211 -0.78701873 -329.73188 0 612300 -329.73188 -329.73188 0.00013586093 -0.057662149 0.085541105 -0.027471374 -329.73188 0 612379 -329.73188 -329.73188 0.0069729781 0.011578919 0.0041810909 0.0051589248 -329.73188 0 Loop time of 0.405694 on 1 procs for 491 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 = -329.730701399 -329.731876966 -329.731876966 Force two-norm initial, final = 0.553366 1.68684e-05 Force max component initial, final = 0.534112 1.43784e-05 Final line search alpha, max atom move = 1 1.43784e-05 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33614 | 0.33614 | 0.33614 | 0.0 | 82.85 Neigh | 0.018637 | 0.018637 | 0.018637 | 0.0 | 4.59 Comm | 0.012464 | 0.012464 | 0.012464 | 0.0 | 3.07 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00048828 | 0.00048828 | 0.00048828 | 0.0 | 0.12 Other | | 0.03788 | | | 9.34 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: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 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 : 612379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612379 -329.77087 -329.77087 -178.37941 51.29764 -16.36754 -570.06833 -329.77087 0 612400 -329.77283 -329.77283 -18.788939 -17.966952 -23.381215 -15.018651 -329.77283 0 612500 -329.77298 -329.77298 0.46448018 -3.4800613 2.2595519 2.61395 -329.77298 0 612600 -329.77298 -329.77298 -1.3644877 -0.31930187 -1.9120421 -1.8621191 -329.77298 0 612700 -329.77298 -329.77298 -0.0058210902 0.12555478 0.033284619 -0.17630267 -329.77298 0 612800 -329.77298 -329.77298 -0.0016764971 0.013013108 -0.0037675321 -0.014275067 -329.77298 0 612900 -329.77298 -329.77298 -0.00022256237 0.0003592458 -0.0045108406 0.0034839077 -329.77298 0 613000 -329.77298 -329.77298 -5.2983651e-05 -3.080956e-05 7.6918409e-05 -0.0002050598 -329.77298 0 613100 -329.77298 -329.77298 7.5780527e-08 2.1369341e-07 -3.6711259e-07 3.8076076e-07 -329.77298 0 613200 -329.77298 -329.77298 -1.4448726e-08 5.3855289e-08 -1.1402002e-07 1.6818559e-08 -329.77298 0 613204 -329.77298 -329.77298 -5.1756755e-08 -6.9044004e-08 -2.1466995e-08 -6.4759267e-08 -329.77298 0 Loop time of 0.737105 on 1 procs for 825 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 = -329.770869704 -329.772978188 -329.772978188 Force two-norm initial, final = 0.734537 1.21597e-10 Force max component initial, final = 0.707932 8.57197e-11 Final line search alpha, max atom move = 1 8.57197e-11 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60709 | 0.60709 | 0.60709 | 0.0 | 82.36 Neigh | 0.034935 | 0.034935 | 0.034935 | 0.0 | 4.74 Comm | 0.019714 | 0.019714 | 0.019714 | 0.0 | 2.67 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.03 Modify | 0.00086069 | 0.00086069 | 0.00086069 | 0.0 | 0.12 Other | | 0.07432 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 613204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 613204 -329.82096 -329.82096 -228.78796 50.482047 -24.927313 -711.91861 -329.82096 0 613300 -329.82429 -329.82429 3.8902991 7.5519459 3.4716831 0.64726842 -329.82429 0 613400 -329.82432 -329.82432 -0.018063879 -0.0999899 0.06329449 -0.017496226 -329.82432 0 613500 -329.82432 -329.82432 0.0053066581 -0.087074845 0.080766211 0.022228608 -329.82432 0 613600 -329.82432 -329.82432 0.055053831 0.086329192 0.011418224 0.067414077 -329.82432 0 613700 -329.82432 -329.82432 -0.003913243 -0.0053399259 -0.0038130547 -0.0025867486 -329.82432 0 613800 -329.82432 -329.82432 0.00052926493 0.00040919728 0.00048758982 0.00069100769 -329.82432 0 613868 -329.82432 -329.82432 2.904084e-06 -5.5663059e-05 -1.27717e-05 7.7147011e-05 -329.82432 0 Loop time of 0.795847 on 1 procs for 664 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 = -329.820958034 -329.824322206 -329.824322206 Force two-norm initial, final = 0.915833 1.20273e-07 Force max component initial, final = 0.883941 9.57981e-08 Final line search alpha, max atom move = 1 9.57981e-08 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66147 | 0.66147 | 0.66147 | 0.0 | 83.12 Neigh | 0.045613 | 0.045613 | 0.045613 | 0.0 | 5.73 Comm | 0.016935 | 0.016935 | 0.016935 | 0.0 | 2.13 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00064373 | 0.00064373 | 0.00064373 | 0.0 | 0.08 Other | | 0.07105 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 613868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 613868 -329.8815 -329.8815 -283.60924 34.9188 -36.190772 -849.55576 -329.8815 0 613900 -329.88618 -329.88618 -12.5115 -3.0687083 -4.6204405 -29.845352 -329.88618 0 614000 -329.88641 -329.88641 -1.7049135 -3.0823486 -1.2526684 -0.77972346 -329.88641 0 614100 -329.88642 -329.88642 0.31601306 -0.60478434 0.71794347 0.83488004 -329.88642 0 614200 -329.88642 -329.88642 0.16114591 0.17742608 0.10332259 0.20268905 -329.88642 0 614300 -329.88642 -329.88642 0.0027042407 -0.00027690208 0.0037742495 0.0046153747 -329.88642 0 614400 -329.88642 -329.88642 3.8475592e-06 1.8288545e-06 3.148955e-06 6.5648682e-06 -329.88642 0 614500 -329.88642 -329.88642 1.9198878e-09 7.5588886e-09 -5.8502724e-09 4.0510472e-09 -329.88642 0 614589 -329.88642 -329.88642 6.4358449e-10 -5.4629727e-09 -1.647873e-09 9.0415992e-09 -329.88642 0 Loop time of 0.535222 on 1 procs for 721 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.88150432 -329.886416638 -329.886416638 Force two-norm initial, final = 1.0912 1.47596e-11 Force max component initial, final = 1.05461 1.12253e-11 Final line search alpha, max atom move = 1 1.12253e-11 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43846 | 0.43846 | 0.43846 | 0.0 | 81.92 Neigh | 0.032237 | 0.032237 | 0.032237 | 0.0 | 6.02 Comm | 0.016824 | 0.016824 | 0.016824 | 0.0 | 3.14 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.03 Modify | 0.00064659 | 0.00064659 | 0.00064659 | 0.0 | 0.12 Other | | 0.04692 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 95 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 : 614589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614589 -329.95277 -329.95277 -329.09261 23.115079 -45.169643 -965.22328 -329.95277 0 614600 -329.95822 -329.95822 -169.65731 -444.58228 80.370753 -144.76039 -329.95822 0 614700 -329.9593 -329.9593 -1.2088278 -2.5149275 -0.57408319 -0.53747261 -329.9593 0 614800 -329.9593 -329.9593 1.9225309 3.0270458 1.7560934 0.98445353 -329.9593 0 614900 -329.9593 -329.9593 0.56331661 0.29624189 0.60730733 0.78640059 -329.9593 0 615000 -329.9593 -329.9593 0.0094807949 0.16578992 -0.61761535 0.48026781 -329.9593 0 615100 -329.9593 -329.9593 0.010683518 -0.017452082 0.11362652 -0.064123886 -329.9593 0 615200 -329.9593 -329.9593 0.078741193 0.18685389 0.051596033 -0.0022263419 -329.9593 0 615300 -329.9593 -329.9593 0.039616659 0.053754268 -0.25521977 0.32031548 -329.9593 0 615367 -329.9593 -329.9593 0.084509636 0.13263057 0.089168309 0.031730023 -329.9593 0 Loop time of 0.719586 on 1 procs for 778 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 = -329.952766018 -329.959304341 -329.959304341 Force two-norm initial, final = 1.23957 0.000202243 Force max component initial, final = 1.19787 0.000164521 Final line search alpha, max atom move = 1 0.000164521 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61287 | 0.61287 | 0.61287 | 0.0 | 85.17 Neigh | 0.033675 | 0.033675 | 0.033675 | 0.0 | 4.68 Comm | 0.018486 | 0.018486 | 0.018486 | 0.0 | 2.57 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.00075817 | 0.00075817 | 0.00075817 | 0.0 | 0.11 Other | | 0.05363 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 82 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 : 615367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615367 -330.03343 -330.03343 -354.0185 23.113627 -47.046535 -1038.1226 -330.03343 0 615400 -330.04098 -330.04098 35.725547 30.040554 40.901521 36.234564 -330.04098 0 615500 -330.04132 -330.04132 -5.1675723 -1.2890277 -6.0611314 -8.1525577 -330.04132 0 615600 -330.04132 -330.04132 -0.029968569 -0.48185086 -0.49810428 0.89004943 -330.04132 0 615700 -330.04132 -330.04132 0.011410685 0.064002807 0.20975905 -0.2395298 -330.04132 0 615800 -330.04132 -330.04132 -0.048724115 -0.071577906 -0.11783224 0.043237802 -330.04132 0 615900 -330.04132 -330.04132 -0.032221997 -0.068865847 -0.0037185983 -0.024081546 -330.04132 0 616000 -330.04132 -330.04132 -0.028902132 -0.01837378 -0.040882698 -0.02744992 -330.04132 0 616100 -330.04132 -330.04132 -0.00073902722 -0.00057191864 -0.0017031651 5.800212e-05 -330.04132 0 616200 -330.04132 -330.04132 -0.00075261269 -0.00063264685 -0.00073987515 -0.00088531607 -330.04132 0 616300 -330.04132 -330.04132 -2.9093156e-07 -1.6789915e-07 -1.2052423e-07 -5.8437129e-07 -330.04132 0 616400 -330.04132 -330.04132 -1.7572345e-07 -3.5589781e-07 1.111138e-07 -2.8238634e-07 -330.04132 0 616428 -330.04132 -330.04132 4.5221685e-10 -8.1708817e-09 3.4800547e-09 6.0474775e-09 -330.04132 0 Loop time of 0.952708 on 1 procs for 1061 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 = -330.033428463 -330.041322261 -330.041322261 Force two-norm initial, final = 1.3343 1.94494e-11 Force max component initial, final = 1.28794 1.01318e-11 Final line search alpha, max atom move = 1 1.01318e-11 Iterations, force evaluations = 1061 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78166 | 0.78166 | 0.78166 | 0.0 | 82.05 Neigh | 0.065848 | 0.065848 | 0.065848 | 0.0 | 6.91 Comm | 0.025479 | 0.025479 | 0.025479 | 0.0 | 2.67 Output | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.02 Modify | 0.00104 | 0.00104 | 0.00104 | 0.0 | 0.11 Other | | 0.07846 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 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 : 616428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616428 -330.11991 -330.11991 -362.27934 17.672437 -43.928625 -1060.5818 -330.11991 0 616500 -330.12851 -330.12851 -4.218719 -0.5300647 -21.22742 9.1013277 -330.12851 0 616600 -330.12864 -330.12864 -3.2144316 -1.0157409 -4.6221518 -4.0054019 -330.12864 0 616700 -330.12864 -330.12864 0.67869283 1.2351535 0.1236763 0.67724867 -330.12864 0 616800 -330.12864 -330.12864 0.043339313 0.0021954573 0.02857483 0.099247652 -330.12864 0 616900 -330.12864 -330.12864 -0.34807331 -0.59390933 -0.25015979 -0.20015082 -330.12864 0 617000 -330.12864 -330.12864 -0.018266278 0.015743005 -0.063422544 -0.0071192955 -330.12864 0 617100 -330.12864 -330.12864 -0.020020026 -0.012080078 -0.031960248 -0.016019754 -330.12864 0 617129 -330.12864 -330.12864 0.033301586 0.017412256 0.030525814 0.051966688 -330.12864 0 Loop time of 0.578876 on 1 procs for 701 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.11990705 -330.128643231 -330.128643231 Force two-norm initial, final = 1.36503 8.06182e-05 Force max component initial, final = 1.31538 6.44655e-05 Final line search alpha, max atom move = 1 6.44655e-05 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47046 | 0.47046 | 0.47046 | 0.0 | 81.27 Neigh | 0.0362 | 0.0362 | 0.0362 | 0.0 | 6.25 Comm | 0.018173 | 0.018173 | 0.018173 | 0.0 | 3.14 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.02 Modify | 0.00069761 | 0.00069761 | 0.00069761 | 0.0 | 0.12 Other | | 0.0532 | | | 9.19 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: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14727 Ave neighs/atom = 126.957 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 : 617129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617129 -330.2069 -330.2069 -360.6393 -9.7796921 -38.288648 -1033.8496 -330.2069 0 617200 -330.2157 -330.2157 1.530115 7.3787013 -8.968829 6.1804727 -330.2157 0 617300 -330.21581 -330.21581 2.5546836 3.3165788 1.3862406 2.9612314 -330.21581 0 617400 -330.21582 -330.21582 -1.3129503 -0.7847291 -1.6396908 -1.514431 -330.21582 0 617500 -330.21582 -330.21582 0.00056243008 0.0087843391 0.0088072335 -0.015904282 -330.21582 0 617533 -330.21582 -330.21582 8.180688e-05 9.8363311e-05 7.9648866e-05 6.7408462e-05 -330.21582 0 Loop time of 0.642207 on 1 procs for 404 steps with 116 atoms 51.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.206896832 -330.21581891 -330.21581891 Force two-norm initial, final = 1.33279 4.47138e-07 Force max component initial, final = 1.28182 1.21888e-07 Final line search alpha, max atom move = 1 1.21888e-07 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48762 | 0.48762 | 0.48762 | 0.0 | 75.93 Neigh | 0.051016 | 0.051016 | 0.051016 | 0.0 | 7.94 Comm | 0.047386 | 0.047386 | 0.047386 | 0.0 | 7.38 Output | 7.0333e-05 | 7.0333e-05 | 7.0333e-05 | 0.0 | 0.01 Modify | 0.00039005 | 0.00039005 | 0.00039005 | 0.0 | 0.06 Other | | 0.05572 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 105 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 617533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617533 -330.28806 -330.28806 -344.81986 -56.095275 -27.851146 -950.51316 -330.28806 0 617600 -330.29608 -330.29608 -32.514553 -66.233545 -5.7382332 -25.571881 -330.29608 0 617700 -330.29625 -330.29625 2.6771631 0.13706353 1.9836253 5.9108004 -330.29625 0 617800 -330.29625 -330.29625 0.80584036 -0.38178336 2.5231262 0.27617824 -330.29625 0 617900 -330.29626 -330.29626 -0.079487884 0.070785049 0.0043779693 -0.31362667 -330.29626 0 618000 -330.29626 -330.29626 -0.048482152 -0.10711195 -0.029873107 -0.0084614005 -330.29626 0 618100 -330.29626 -330.29626 -0.00014124557 -0.0008765754 -0.00026703149 0.00071987018 -330.29626 0 618200 -330.29626 -330.29626 -0.00015899256 0.00014173565 -0.00075778991 0.00013907658 -330.29626 0 618300 -330.29626 -330.29626 -2.9729676e-06 -3.0322044e-06 -2.8894126e-06 -2.9972857e-06 -330.29626 0 618393 -330.29626 -330.29626 -2.5355626e-10 -4.1847338e-09 -1.0392269e-09 4.463292e-09 -330.29626 0 Loop time of 1.06651 on 1 procs for 860 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 = -330.288055356 -330.296256038 -330.296256038 Force two-norm initial, final = 1.22903 1.61626e-11 Force max component initial, final = 1.17813 5.53337e-12 Final line search alpha, max atom move = 1 5.53337e-12 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87347 | 0.87347 | 0.87347 | 0.0 | 81.90 Neigh | 0.085202 | 0.085202 | 0.085202 | 0.0 | 7.99 Comm | 0.023049 | 0.023049 | 0.023049 | 0.0 | 2.16 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.00092125 | 0.00092125 | 0.00092125 | 0.0 | 0.09 Other | | 0.08371 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 106 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 618393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 618393 -330.35611 -330.35611 -296.93822 -100.92872 -5.3329175 -784.55302 -330.35611 0 618400 -330.3609 -330.3609 -36.512191 5.9169456 -65.1166 -50.33692 -330.3609 0 618500 -330.36231 -330.36231 -13.964867 -13.834322 4.3455884 -32.405868 -330.36231 0 618600 -330.36234 -330.36234 -2.2716349 -4.2054351 -1.0386836 -1.5707861 -330.36234 0 618700 -330.36234 -330.36234 -0.61010508 0.11940196 -1.3218068 -0.62791045 -330.36234 0 618800 -330.36234 -330.36234 0.0067208363 -0.029459208 0.068391575 -0.018769858 -330.36234 0 618900 -330.36234 -330.36234 -1.577967e-05 -0.00014753143 0.00014439599 -4.4203569e-05 -330.36234 0 619000 -330.36234 -330.36234 -6.3697926e-07 -1.5733884e-06 9.1836749e-07 -1.2559169e-06 -330.36234 0 619034 -330.36234 -330.36234 4.1579058e-09 2.4923965e-08 2.5818906e-08 -3.8269153e-08 -330.36234 0 Loop time of 0.629298 on 1 procs for 641 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 = -330.356112342 -330.362342186 -330.362342186 Force two-norm initial, final = 1.02168 1.43277e-10 Force max component initial, final = 0.97214 4.74291e-11 Final line search alpha, max atom move = 1 4.74291e-11 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50327 | 0.50327 | 0.50327 | 0.0 | 79.97 Neigh | 0.038121 | 0.038121 | 0.038121 | 0.0 | 6.06 Comm | 0.017839 | 0.017839 | 0.017839 | 0.0 | 2.83 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00061631 | 0.00061631 | 0.00061631 | 0.0 | 0.10 Other | | 0.06931 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 95 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 : 619034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619034 -330.40344 -330.40344 -196.50215 -119.23187 33.656013 -503.9306 -330.40344 0 619100 -330.40642 -330.40642 28.24486 44.299437 14.719709 25.715435 -330.40642 0 619200 -330.40647 -330.40647 0.021091985 -1.6218237 -0.049773757 1.7348734 -330.40647 0 619300 -330.40647 -330.40647 -1.6435137 -1.2197662 -0.55524232 -3.1555326 -330.40647 0 619400 -330.40647 -330.40647 0.23776004 -1.7903981 0.61320461 1.8904736 -330.40647 0 619500 -330.40647 -330.40647 -0.7070642 -0.55392066 -1.3850274 -0.18224449 -330.40647 0 619600 -330.40647 -330.40647 -0.0060637238 0.0092695692 -0.002439375 -0.025021366 -330.40647 0 619700 -330.40647 -330.40647 -0.00095814699 -0.004257193 -0.00041836215 0.0018011142 -330.40647 0 619800 -330.40647 -330.40647 3.5644501e-05 3.7191289e-05 3.469724e-05 3.5044973e-05 -330.40647 0 619900 -330.40647 -330.40647 2.1975648e-07 6.2617932e-08 4.0303134e-07 1.9362016e-07 -330.40647 0 619986 -330.40647 -330.40647 -2.0614343e-09 4.6212411e-10 -3.320044e-09 -3.3263832e-09 -330.40647 0 Loop time of 1.13593 on 1 procs for 952 steps with 116 atoms 62.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.403444928 -330.406470092 -330.406470092 Force two-norm initial, final = 0.670811 1.05011e-11 Force max component initial, final = 0.624255 4.12124e-12 Final line search alpha, max atom move = 1 4.12124e-12 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95451 | 0.95451 | 0.95451 | 0.0 | 84.03 Neigh | 0.018484 | 0.018484 | 0.018484 | 0.0 | 1.63 Comm | 0.03981 | 0.03981 | 0.03981 | 0.0 | 3.50 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.0097656 | 0.0097656 | 0.0097656 | 0.0 | 0.86 Other | | 0.1132 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 619986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619986 -330.42446 -330.42446 -47.403755 -105.16352 86.695426 -123.74317 -330.42446 0 620000 -330.42476 -330.42476 -35.100479 -52.705221 -31.432586 -21.163631 -330.42476 0 620100 -330.42483 -330.42483 2.7905011 6.2743407 0.30273532 1.7944272 -330.42483 0 620200 -330.42483 -330.42483 0.076392973 0.13856088 0.0066316473 0.083986388 -330.42483 0 620300 -330.42483 -330.42483 0.45368695 -0.1385194 0.52604843 0.97353181 -330.42483 0 620400 -330.42483 -330.42483 0.051360365 -0.005369972 0.32205706 -0.16260599 -330.42483 0 620500 -330.42483 -330.42483 0.2592049 0.33698942 0.21667613 0.22394914 -330.42483 0 620600 -330.42483 -330.42483 0.0042094332 0.041313776 -0.043189666 0.01450419 -330.42483 0 620700 -330.42483 -330.42483 -7.0444799e-05 -0.00047708334 -0.0003363075 0.00060205645 -330.42483 0 620800 -330.42483 -330.42483 -7.8045736e-05 -6.7873642e-05 -6.1523114e-05 -0.00010474045 -330.42483 0 620807 -330.42483 -330.42483 1.8279522e-06 -3.324929e-06 6.4862061e-06 2.3225794e-06 -330.42483 0 Loop time of 0.891529 on 1 procs for 821 steps with 116 atoms 69.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.424457296 -330.424830217 -330.424830217 Force two-norm initial, final = 0.23736 1.07316e-08 Force max component initial, final = 0.15326 8.03184e-09 Final line search alpha, max atom move = 1 8.03184e-09 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73303 | 0.73303 | 0.73303 | 0.0 | 82.22 Neigh | 0.037967 | 0.037967 | 0.037967 | 0.0 | 4.26 Comm | 0.030982 | 0.030982 | 0.030982 | 0.0 | 3.48 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.02 Modify | 0.00069165 | 0.00069165 | 0.00069165 | 0.0 | 0.08 Other | | 0.08868 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 620807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 620807 -330.41724 -330.41724 119.20842 -94.60199 155.65322 296.57403 -330.41724 0 620900 -330.41806 -330.41806 -3.904768 -1.9997516 -4.6941683 -5.0203842 -330.41806 0 621000 -330.41807 -330.41807 0.11743901 0.53180978 -0.27967636 0.1001836 -330.41807 0 621100 -330.41807 -330.41807 -0.026097032 -0.0895629 0.12018138 -0.10890958 -330.41807 0 621200 -330.41807 -330.41807 -0.0020014272 -0.0014517487 -0.00095388788 -0.0035986451 -330.41807 0 621280 -330.41807 -330.41807 -6.0212335e-05 -5.5395396e-05 -6.9248464e-05 -5.5993145e-05 -330.41807 0 Loop time of 0.783225 on 1 procs for 473 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 = -330.417236373 -330.418066387 -330.418066387 Force two-norm initial, final = 0.445393 2.14986e-07 Force max component initial, final = 0.367298 8.5757e-08 Final line search alpha, max atom move = 1 8.5757e-08 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67791 | 0.67791 | 0.67791 | 0.0 | 86.55 Neigh | 0.031575 | 0.031575 | 0.031575 | 0.0 | 4.03 Comm | 0.011993 | 0.011993 | 0.011993 | 0.0 | 1.53 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.01 Modify | 0.00049639 | 0.00049639 | 0.00049639 | 0.0 | 0.06 Other | | 0.06117 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14790 ave 14790 max 14790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14790 Ave neighs/atom = 127.5 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 : 621280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621280 -330.38746 -330.38746 210.57447 -116.48846 193.91529 554.29656 -330.38746 0 621300 -330.38972 -330.38972 2.265667 -19.411954 21.938029 4.2709258 -330.38972 0 621400 -330.38992 -330.38992 -21.210956 -14.530499 -33.866903 -15.235465 -330.38992 0 621500 -330.38992 -330.38992 1.0752649 0.72524677 1.202038 1.2985101 -330.38992 0 621600 -330.38992 -330.38992 -0.68049295 -0.29808154 -1.9044308 0.16103348 -330.38992 0 621700 -330.38992 -330.38992 -0.01225075 0.0036645067 -0.024091825 -0.016324932 -330.38992 0 621800 -330.38992 -330.38992 -0.00045799977 0.00025819903 0.00025662327 -0.0018888216 -330.38992 0 621830 -330.38992 -330.38992 -0.00054316978 -0.00087242371 -0.00020862701 -0.00054845861 -330.38992 0 Loop time of 0.450653 on 1 procs for 550 steps with 116 atoms 94.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.387459334 -330.389924842 -330.389924842 Force two-norm initial, final = 0.768906 2.05975e-06 Force max component initial, final = 0.686541 1.08103e-06 Final line search alpha, max atom move = 1 1.08103e-06 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37624 | 0.37624 | 0.37624 | 0.0 | 83.49 Neigh | 0.021275 | 0.021275 | 0.021275 | 0.0 | 4.72 Comm | 0.013252 | 0.013252 | 0.013252 | 0.0 | 2.94 Output | 0.00011444 | 0.00011444 | 0.00011444 | 0.0 | 0.03 Modify | 0.00048971 | 0.00048971 | 0.00048971 | 0.0 | 0.11 Other | | 0.03928 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 621830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621830 -330.34377 -330.34377 245.37819 -140.15841 202.16654 674.12644 -330.34377 0 621900 -330.34719 -330.34719 -2.6825559 -6.2755486 -3.0149309 1.2428116 -330.34719 0 622000 -330.34723 -330.34723 -3.9801079 -2.5776375 -7.9745126 -1.3881735 -330.34723 0 622100 -330.34723 -330.34723 -0.4766533 0.04658254 -0.3756934 -1.100849 -330.34723 0 622200 -330.34723 -330.34723 0.0034013819 0.046168094 -0.092460484 0.056496535 -330.34723 0 622300 -330.34723 -330.34723 0.0018746359 0.00097390032 0.0016903027 0.0029597048 -330.34723 0 622400 -330.34723 -330.34723 0.00010094323 -3.6220187e-05 0.00017745967 0.0001615902 -330.34723 0 622500 -330.34723 -330.34723 5.797273e-08 -1.1005367e-06 4.4661737e-07 8.2783754e-07 -330.34723 0 622600 -330.34723 -330.34723 1.3697728e-07 2.344906e-07 7.6022618e-08 1.0041862e-07 -330.34723 0 622688 -330.34723 -330.34723 4.9546515e-09 2.7941301e-09 1.1183902e-08 8.8592238e-10 -330.34723 0 Loop time of 1.04714 on 1 procs for 858 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 = -330.343766896 -330.347226417 -330.347226417 Force two-norm initial, final = 0.922575 1.72039e-11 Force max component initial, final = 0.83508 1.38545e-11 Final line search alpha, max atom move = 1 1.38545e-11 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84614 | 0.84614 | 0.84614 | 0.0 | 80.80 Neigh | 0.05813 | 0.05813 | 0.05813 | 0.0 | 5.55 Comm | 0.021511 | 0.021511 | 0.021511 | 0.0 | 2.05 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.02 Modify | 0.00086427 | 0.00086427 | 0.00086427 | 0.0 | 0.08 Other | | 0.1203 | | | 11.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 82 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 622688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 622688 -330.29324 -330.29324 249.90665 -149.96565 192.96514 706.72046 -330.29324 0 622700 -330.29652 -330.29652 -32.87074 -43.553213 -12.327053 -42.731956 -330.29652 0 622800 -330.29691 -330.29691 1.1108338 0.18172593 0.7313324 2.4194431 -330.29691 0 622900 -330.29691 -330.29691 -0.044190703 0.073274395 -0.37667881 0.1708323 -330.29691 0 623000 -330.29691 -330.29691 -0.00052521494 -0.10355504 0.27587434 -0.17389495 -330.29691 0 623100 -330.29691 -330.29691 0.00061709552 -0.0039346891 -0.010675309 0.016461285 -330.29691 0 623200 -330.29691 -330.29691 0.00021587932 0.00096177194 0.00028967944 -0.00060381343 -330.29691 0 623300 -330.29691 -330.29691 -8.1690232e-08 -2.4727244e-07 -2.5489836e-07 2.5710011e-07 -330.29691 0 623359 -330.29691 -330.29691 -1.4938021e-06 -1.5404343e-06 -1.6059943e-06 -1.3349776e-06 -330.29691 0 Loop time of 0.782332 on 1 procs for 671 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 = -330.29323747 -330.296907248 -330.296907248 Force two-norm initial, final = 0.961505 3.22112e-09 Force max component initial, final = 0.875598 1.98987e-09 Final line search alpha, max atom move = 1 1.98987e-09 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62742 | 0.62742 | 0.62742 | 0.0 | 80.20 Neigh | 0.029166 | 0.029166 | 0.029166 | 0.0 | 3.73 Comm | 0.045958 | 0.045958 | 0.045958 | 0.0 | 5.87 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00070453 | 0.00070453 | 0.00070453 | 0.0 | 0.09 Other | | 0.07896 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14776 ave 14776 max 14776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14776 Ave neighs/atom = 127.379 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 : 623359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623359 -330.24155 -330.24155 238.18644 -139.54449 174.16842 679.9354 -330.24155 0 623400 -330.24473 -330.24473 -8.6769256 -18.679055 3.5555128 -10.907235 -330.24473 0 623500 -330.24486 -330.24486 0.46946454 -1.1465724 1.0673793 1.4875867 -330.24486 0 623600 -330.24486 -330.24486 0.044533433 -0.032580317 0.20082115 -0.034640533 -330.24486 0 623700 -330.24486 -330.24486 0.036017829 -0.16210809 0.50352417 -0.2333626 -330.24486 0 623800 -330.24486 -330.24486 -0.050345449 -0.052308452 -0.065660611 -0.033067285 -330.24486 0 623900 -330.24486 -330.24486 0.00018667129 0.00032732333 0.00024453499 -1.1844466e-05 -330.24486 0 624000 -330.24486 -330.24486 -2.0480856e-07 -7.9384143e-08 -9.7890585e-07 4.4386431e-07 -330.24486 0 624100 -330.24486 -330.24486 1.0039924e-08 2.0118058e-08 1.0674972e-08 -6.732576e-10 -330.24486 0 624200 -330.24486 -330.24486 -4.1732586e-10 -2.127725e-09 4.6128068e-10 4.1446676e-10 -330.24486 0 624208 -330.24486 -330.24486 -8.5294095e-11 -3.8398439e-10 -1.1153598e-09 1.2434619e-09 -330.24486 0 Loop time of 0.885554 on 1 procs for 849 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 = -330.241549455 -330.244857978 -330.244857978 Force two-norm initial, final = 0.920114 4.5445e-12 Force max component initial, final = 0.842552 1.54062e-12 Final line search alpha, max atom move = 1 1.54062e-12 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73575 | 0.73575 | 0.73575 | 0.0 | 83.08 Neigh | 0.058952 | 0.058952 | 0.058952 | 0.0 | 6.66 Comm | 0.021631 | 0.021631 | 0.021631 | 0.0 | 2.44 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.00089383 | 0.00089383 | 0.00089383 | 0.0 | 0.10 Other | | 0.06816 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 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 : 624208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624208 -330.19317 -330.19317 218.01997 -107.89158 150.52505 611.42646 -330.19317 0 624300 -330.1958 -330.1958 -3.1029443 -2.4286401 -4.3959009 -2.484292 -330.1958 0 624400 -330.1958 -330.1958 -0.99803501 -0.66728634 -0.66382925 -1.6629894 -330.1958 0 624500 -330.1958 -330.1958 -0.046422301 -0.70969437 0.92148945 -0.35106199 -330.1958 0 624600 -330.1958 -330.1958 -0.014284393 -0.0021465777 -0.043305749 0.002599148 -330.1958 0 624700 -330.1958 -330.1958 0.0069059299 0.027916259 0.065253386 -0.072451855 -330.1958 0 624800 -330.1958 -330.1958 0.00031174865 0.010048354 -0.024850141 0.015737033 -330.1958 0 624900 -330.1958 -330.1958 -8.0260843e-05 0.00038204108 -0.00048543972 -0.00013738389 -330.1958 0 625000 -330.1958 -330.1958 2.1933762e-05 6.9765553e-05 7.2828761e-05 -7.6793028e-05 -330.1958 0 625100 -330.1958 -330.1958 3.2750675e-10 5.0306359e-08 1.3867023e-08 -6.3190862e-08 -330.1958 0 625194 -330.1958 -330.1958 8.4045232e-09 8.6432046e-09 1.4748566e-08 1.8217992e-09 -330.1958 0 Loop time of 1.07358 on 1 procs for 986 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 = -330.193169579 -330.19579891 -330.19579891 Force two-norm initial, final = 0.821536 2.60704e-11 Force max component initial, final = 0.757781 1.82806e-11 Final line search alpha, max atom move = 1 1.82806e-11 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90362 | 0.90362 | 0.90362 | 0.0 | 84.17 Neigh | 0.020967 | 0.020967 | 0.020967 | 0.0 | 1.95 Comm | 0.04 | 0.04 | 0.04 | 0.0 | 3.73 Output | 0.00023055 | 0.00023055 | 0.00023055 | 0.0 | 0.02 Modify | 0.00099659 | 0.00099659 | 0.00099659 | 0.0 | 0.09 Other | | 0.1078 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3427 ave 3427 max 3427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 625194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625194 -330.1515 -330.1515 190.44658 -64.61363 123.12003 512.83335 -330.1515 0 625200 -330.15277 -330.15277 57.747436 106.75268 -47.727247 114.21688 -330.15277 0 625300 -330.15334 -330.15334 4.2118887 3.292405 6.4467596 2.8965015 -330.15334 0 625400 -330.15334 -330.15334 0.051784293 0.20902053 0.034224917 -0.08789257 -330.15334 0 625490 -330.15334 -330.15334 -0.004239583 -0.0023262837 -0.02980647 0.019414005 -330.15334 0 Loop time of 0.341492 on 1 procs for 296 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 = -330.151504082 -330.153338566 -330.153338566 Force two-norm initial, final = 0.683526 7.98342e-05 Force max component initial, final = 0.635686 3.69509e-05 Final line search alpha, max atom move = 1 3.69509e-05 Iterations, force evaluations = 296 592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25594 | 0.25594 | 0.25594 | 0.0 | 74.95 Neigh | 0.023794 | 0.023794 | 0.023794 | 0.0 | 6.97 Comm | 0.02101 | 0.02101 | 0.02101 | 0.0 | 6.15 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.02 Modify | 0.00033307 | 0.00033307 | 0.00033307 | 0.0 | 0.10 Other | | 0.04035 | | | 11.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 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 : 625490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625490 -330.11885 -330.11885 152.79698 -25.237004 91.370531 392.2574 -330.11885 0 625500 -330.11977 -330.11977 38.634295 -130.80339 91.851202 154.85507 -330.11977 0 625600 -330.11992 -330.11992 0.82964773 1.7045611 -0.11781481 0.90219684 -330.11992 0 625700 -330.11992 -330.11992 0.72472927 0.52673711 0.54203297 1.1054177 -330.11992 0 625800 -330.11993 -330.11993 1.3220925 -1.143683 1.8363856 3.273575 -330.11993 0 625900 -330.11993 -330.11993 0.18755262 0.36522499 -0.042403922 0.23983681 -330.11993 0 626000 -330.11993 -330.11993 0.38999373 0.46077004 0.55125146 0.15795969 -330.11993 0 626088 -330.11993 -330.11993 0.020367369 0.063317063 -0.0068626146 0.0046476583 -330.11993 0 Loop time of 0.480626 on 1 procs for 598 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 = -330.118853152 -330.11992646 -330.11992646 Force two-norm initial, final = 0.519297 8.00429e-05 Force max component initial, final = 0.486294 7.85096e-05 Final line search alpha, max atom move = 1 7.85096e-05 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40119 | 0.40119 | 0.40119 | 0.0 | 83.47 Neigh | 0.017705 | 0.017705 | 0.017705 | 0.0 | 3.68 Comm | 0.015092 | 0.015092 | 0.015092 | 0.0 | 3.14 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00061297 | 0.00061297 | 0.00061297 | 0.0 | 0.13 Other | | 0.04592 | | | 9.55 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: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 Neighbor list builds = 47 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 626088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626088 -330.0966 -330.0966 105.26912 1.4433579 57.085129 257.27889 -330.0966 0 626100 -330.09702 -330.09702 -0.65342831 0.75834822 7.4386719 -10.157305 -330.09702 0 626200 -330.09707 -330.09707 -0.8756027 -1.6452641 -0.86123753 -0.12030644 -330.09707 0 626300 -330.09707 -330.09707 -0.094548515 -0.19354228 -0.058726233 -0.031377033 -330.09707 0 626400 -330.09707 -330.09707 -0.084647434 -0.083806502 0.075022443 -0.24515824 -330.09707 0 626480 -330.09707 -330.09707 -0.010304266 -0.0044236771 -0.0027868316 -0.02370229 -330.09707 0 Loop time of 0.321675 on 1 procs for 392 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 = -330.096600334 -330.097068037 -330.097068037 Force two-norm initial, final = 0.339248 4.76294e-05 Force max component initial, final = 0.318995 2.93875e-05 Final line search alpha, max atom move = 1 2.93875e-05 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26674 | 0.26674 | 0.26674 | 0.0 | 82.92 Neigh | 0.013078 | 0.013078 | 0.013078 | 0.0 | 4.07 Comm | 0.010133 | 0.010133 | 0.010133 | 0.0 | 3.15 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.02 Modify | 0.00037861 | 0.00037861 | 0.00037861 | 0.0 | 0.12 Other | | 0.03128 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 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 : 626480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626480 -330.08558 -330.08558 47.338858 6.6234789 22.619344 112.77375 -330.08558 0 626500 -330.08567 -330.08567 13.656645 6.6692868 21.287743 13.012906 -330.08567 0 626600 -330.08567 -330.08567 -0.55143378 -0.24036349 -0.62367272 -0.79026512 -330.08567 0 626700 -330.08567 -330.08567 -0.18333349 0.23988078 -0.16368786 -0.62619339 -330.08567 0 626800 -330.08567 -330.08567 -0.027904816 -0.0098927267 -0.034486476 -0.039335245 -330.08567 0 626900 -330.08567 -330.08567 0.00041867015 0.00075135827 0.00025346327 0.00025118893 -330.08567 0 627000 -330.08567 -330.08567 -3.8211339e-06 -5.245796e-06 -0.0001728369 0.00016661929 -330.08567 0 627100 -330.08567 -330.08567 2.4994313e-07 2.137239e-07 1.1420482e-07 4.2190067e-07 -330.08567 0 627200 -330.08567 -330.08567 4.7901557e-09 7.4267398e-09 -1.3003967e-08 1.9947694e-08 -330.08567 0 627236 -330.08567 -330.08567 2.5381446e-08 -5.3999068e-08 9.3344682e-08 3.6798725e-08 -330.08567 0 Loop time of 0.681146 on 1 procs for 756 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 = -330.085576332 -330.085673862 -330.085673862 Force two-norm initial, final = 0.148656 1.41729e-10 Force max component initial, final = 0.139838 1.15751e-10 Final line search alpha, max atom move = 1 1.15751e-10 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5991 | 0.5991 | 0.5991 | 0.0 | 87.95 Neigh | 0.0074162 | 0.0074162 | 0.0074162 | 0.0 | 1.09 Comm | 0.017142 | 0.017142 | 0.017142 | 0.0 | 2.52 Output | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.02 Modify | 0.00080037 | 0.00080037 | 0.00080037 | 0.0 | 0.12 Other | | 0.05654 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14722 ave 14722 max 14722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14722 Ave neighs/atom = 126.914 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 : 627236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 627236 -330.0861 -330.0861 -18.336886 -7.7451587 -11.28299 -35.982509 -330.0861 0 627300 -330.08613 -330.08613 -2.8016881 -2.6545437 -2.7424888 -3.0080318 -330.08613 0 627400 -330.08613 -330.08613 0.70404051 1.3883816 0.53873524 0.18500473 -330.08613 0 627500 -330.08613 -330.08613 -0.24565061 0.010593037 0.11597454 -0.8635194 -330.08613 0 627600 -330.08613 -330.08613 0.022066535 0.018642083 -0.0044722094 0.052029731 -330.08613 0 627700 -330.08613 -330.08613 -0.00015794371 -0.0001855384 -7.4751986e-05 -0.00021354074 -330.08613 0 627800 -330.08613 -330.08613 -9.7871017e-06 -7.2091221e-06 -1.2931781e-05 -9.2204021e-06 -330.08613 0 627900 -330.08613 -330.08613 1.379602e-08 1.7815821e-08 1.2625927e-08 1.0946311e-08 -330.08613 0 627946 -330.08613 -330.08613 1.2322897e-08 2.0225336e-08 2.2430688e-08 -5.6873341e-09 -330.08613 0 Loop time of 0.860582 on 1 procs for 710 steps with 116 atoms 62.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.086103881 -330.086127268 -330.086127268 Force two-norm initial, final = 0.0520412 3.96391e-11 Force max component initial, final = 0.0446195 2.78143e-11 Final line search alpha, max atom move = 1 2.78143e-11 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76025 | 0.76025 | 0.76025 | 0.0 | 88.34 Neigh | 0.0037129 | 0.0037129 | 0.0037129 | 0.0 | 0.43 Comm | 0.020405 | 0.020405 | 0.020405 | 0.0 | 2.37 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.01 Modify | 0.00074196 | 0.00074196 | 0.00074196 | 0.0 | 0.09 Other | | 0.07535 | | | 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: 14722 ave 14722 max 14722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14722 Ave neighs/atom = 126.914 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 : 627946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 627946 -330.09807 -330.09807 -79.355101 -14.295512 -44.385501 -179.38429 -330.09807 0 628000 -330.09833 -330.09833 2.1833866 2.6894924 1.8063477 2.0543197 -330.09833 0 628100 -330.09833 -330.09833 -0.52096633 -0.48479081 -1.0587007 -0.019407478 -330.09833 0 628200 -330.09833 -330.09833 -0.28275856 -0.21630513 -0.75009858 0.11812802 -330.09833 0 628300 -330.09833 -330.09833 -0.52229996 -0.49670906 -0.64890175 -0.42128908 -330.09833 0 628400 -330.09833 -330.09833 0.018686905 0.031444019 0.021448683 0.0031680122 -330.09833 0 628404 -330.09833 -330.09833 0.0092469495 0.0055252772 0.0081186187 0.014096953 -330.09833 0 Loop time of 0.431821 on 1 procs for 458 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 = -330.098071285 -330.098329724 -330.098329724 Force two-norm initial, final = 0.239408 2.44658e-05 Force max component initial, final = 0.222439 1.74805e-05 Final line search alpha, max atom move = 1 1.74805e-05 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34468 | 0.34468 | 0.34468 | 0.0 | 79.82 Neigh | 0.036716 | 0.036716 | 0.036716 | 0.0 | 8.50 Comm | 0.011648 | 0.011648 | 0.011648 | 0.0 | 2.70 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.03 Modify | 0.00047302 | 0.00047302 | 0.00047302 | 0.0 | 0.11 Other | | 0.03819 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 628404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628404 -330.12097 -330.12097 -129.26446 1.0045905 -76.559627 -312.23836 -330.12097 0 628500 -330.12172 -330.12172 -6.8258972 -18.168226 -5.5194184 3.2099527 -330.12172 0 628600 -330.12173 -330.12173 -0.98570743 -1.0845639 0.24591292 -2.1184714 -330.12173 0 628700 -330.12173 -330.12173 -0.3234879 0.52985943 -1.1572452 -0.34307789 -330.12173 0 628800 -330.12173 -330.12173 -0.23809148 -0.24880829 -0.29658477 -0.16888138 -330.12173 0 628900 -330.12173 -330.12173 -0.0067678992 -0.0093507977 -0.0056478775 -0.0053050223 -330.12173 0 629000 -330.12173 -330.12173 -0.00064460114 -0.0014920134 -0.0044087436 0.0039669535 -330.12173 0 629100 -330.12173 -330.12173 -0.00032411591 -0.00051652613 -0.0003815556 -7.4266006e-05 -330.12173 0 629165 -330.12173 -330.12173 -5.9858923e-08 -2.2892238e-06 2.4815075e-06 -3.7186051e-07 -330.12173 0 Loop time of 1.0686 on 1 procs for 761 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 = -330.120971515 -330.121726039 -330.121726039 Force two-norm initial, final = 0.414277 4.7517e-09 Force max component initial, final = 0.387154 3.07657e-09 Final line search alpha, max atom move = 1 3.07657e-09 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92084 | 0.92084 | 0.92084 | 0.0 | 86.17 Neigh | 0.02883 | 0.02883 | 0.02883 | 0.0 | 2.70 Comm | 0.018444 | 0.018444 | 0.018444 | 0.0 | 1.73 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.01 Modify | 0.00074792 | 0.00074792 | 0.00074792 | 0.0 | 0.07 Other | | 0.09961 | | | 9.32 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: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 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 : 629165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629165 -330.15389 -330.15389 -170.02612 30.272499 -106.5314 -433.81946 -330.15389 0 629200 -330.15527 -330.15527 34.567676 13.09631 51.58756 39.019159 -330.15527 0 629300 -330.15534 -330.15534 -0.80851678 2.233707 -5.0197028 0.36044547 -330.15534 0 629400 -330.15534 -330.15534 0.58828717 1.5243012 0.41344334 -0.17288307 -330.15534 0 629500 -330.15534 -330.15534 0.031495181 -0.18258015 0.84187525 -0.56480955 -330.15534 0 629600 -330.15534 -330.15534 -0.0072510545 0.0074509721 -0.035854784 0.0066506483 -330.15534 0 629626 -330.15534 -330.15534 -0.032193044 -0.029074383 -0.04131656 -0.02618819 -330.15534 0 Loop time of 0.363239 on 1 procs for 461 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 = -330.153888707 -330.155338675 -330.155338675 Force two-norm initial, final = 0.576053 7.09611e-05 Force max component initial, final = 0.537847 5.12177e-05 Final line search alpha, max atom move = 1 5.12177e-05 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29434 | 0.29434 | 0.29434 | 0.0 | 81.03 Neigh | 0.024122 | 0.024122 | 0.024122 | 0.0 | 6.64 Comm | 0.011442 | 0.011442 | 0.011442 | 0.0 | 3.15 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00041914 | 0.00041914 | 0.00041914 | 0.0 | 0.12 Other | | 0.03283 | | | 9.04 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: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 629626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629626 -330.19531 -330.19531 -201.76137 66.81973 -132.28602 -539.81782 -330.19531 0 629700 -330.19752 -330.19752 14.549356 17.473109 18.782862 7.3920965 -330.19752 0 629800 -330.19757 -330.19757 -2.9799379 -7.5282094 0.30000318 -1.7116074 -330.19757 0 629900 -330.19757 -330.19757 -0.89290751 0.12162427 -2.3885322 -0.41181456 -330.19757 0 630000 -330.19757 -330.19757 0.2375506 0.55490692 0.82636811 -0.66862321 -330.19757 0 630100 -330.19757 -330.19757 -0.0051011053 -0.041701069 0.021214354 0.0051833987 -330.19757 0 630195 -330.19757 -330.19757 -0.00085482964 -0.00013773948 -0.0010640505 -0.001362699 -330.19757 0 Loop time of 0.486702 on 1 procs for 569 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 = -330.195312356 -330.197568695 -330.197568695 Force two-norm initial, final = 0.719157 3.05025e-06 Force max component initial, final = 0.669169 1.6894e-06 Final line search alpha, max atom move = 1 1.6894e-06 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39614 | 0.39614 | 0.39614 | 0.0 | 81.39 Neigh | 0.038828 | 0.038828 | 0.038828 | 0.0 | 7.98 Comm | 0.013977 | 0.013977 | 0.013977 | 0.0 | 2.87 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00046873 | 0.00046873 | 0.00046873 | 0.0 | 0.10 Other | | 0.0372 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 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 : 630195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630195 -330.24278 -330.24278 -224.99804 100.77848 -153.96497 -621.80764 -330.24278 0 630200 -330.24461 -330.24461 -53.256654 -490.65914 498.99689 -168.10771 -330.24461 0 630300 -330.24578 -330.24578 -0.85850549 -1.0869683 -1.445854 -0.042694088 -330.24578 0 630400 -330.24582 -330.24582 -4.16228 -4.4920916 -3.4540067 -4.5407417 -330.24582 0 630500 -330.24582 -330.24582 0.0034938093 0.016467859 0.036285228 -0.042271659 -330.24582 0 630600 -330.24582 -330.24582 0.0057752837 0.048220249 0.029632638 -0.060527036 -330.24582 0 630700 -330.24582 -330.24582 5.4060239e-05 0.00020791031 -0.00013355489 8.7825297e-05 -330.24582 0 630766 -330.24582 -330.24582 -2.2136085e-05 -5.2427308e-05 -3.8502015e-05 2.4521069e-05 -330.24582 0 Loop time of 0.47643 on 1 procs for 571 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 = -330.242779288 -330.245816993 -330.245816993 Force two-norm initial, final = 0.832035 8.65347e-08 Force max component initial, final = 0.770676 6.49538e-08 Final line search alpha, max atom move = 1 6.49538e-08 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36993 | 0.36993 | 0.36993 | 0.0 | 77.65 Neigh | 0.055607 | 0.055607 | 0.055607 | 0.0 | 11.67 Comm | 0.013155 | 0.013155 | 0.013155 | 0.0 | 2.76 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.0004797 | 0.0004797 | 0.0004797 | 0.0 | 0.10 Other | | 0.03716 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14745 ave 14745 max 14745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14745 Ave neighs/atom = 127.112 Neighbor list builds = 76 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 630766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630766 -330.29272 -330.29272 -238.94899 121.51602 -172.49751 -665.86547 -330.29272 0 630800 -330.29602 -330.29602 3.3252838 -3.8662657 -21.40368 35.245797 -330.29602 0 630900 -330.29629 -330.29629 3.4005039 -0.92537002 2.4498469 8.6770349 -330.29629 0 631000 -330.2963 -330.2963 -0.67874905 -0.54216266 0.25782849 -1.751913 -330.2963 0 631100 -330.2963 -330.2963 -0.15274141 -0.0075797304 -0.48356816 0.032923669 -330.2963 0 631200 -330.2963 -330.2963 0.0014460194 0.056779517 -0.050059098 -0.00238236 -330.2963 0 631300 -330.2963 -330.2963 -0.0033174455 -0.002432086 -0.0043984461 -0.0031218045 -330.2963 0 631400 -330.2963 -330.2963 1.4585609e-06 -2.2411466e-05 2.6858654e-06 2.4101283e-05 -330.2963 0 631429 -330.2963 -330.2963 1.6246293e-07 8.5236659e-07 2.3737098e-06 -2.7386876e-06 -330.2963 0 Loop time of 0.622435 on 1 procs for 663 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 = -330.292718466 -330.296304586 -330.296304586 Force two-norm initial, final = 0.895616 5.96947e-09 Force max component initial, final = 0.825128 3.39434e-09 Final line search alpha, max atom move = 1 3.39434e-09 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51128 | 0.51128 | 0.51128 | 0.0 | 82.14 Neigh | 0.03733 | 0.03733 | 0.03733 | 0.0 | 6.00 Comm | 0.0284 | 0.0284 | 0.0284 | 0.0 | 4.56 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00060582 | 0.00060582 | 0.00060582 | 0.0 | 0.10 Other | | 0.04467 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 104 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 631429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631429 -330.34017 -330.34017 -236.53076 128.43519 -185.54525 -652.48223 -330.34017 0 631500 -330.34372 -330.34372 21.763785 33.950179 12.805316 18.535861 -330.34372 0 631600 -330.34379 -330.34379 -2.7414024 1.0349991 -8.8814981 -0.37770811 -330.34379 0 631700 -330.34379 -330.34379 -0.44807222 0.34615638 -1.0628133 -0.62755977 -330.34379 0 631800 -330.34379 -330.34379 -1.3022079e-05 0.00043197587 5.8478921e-08 -0.00047110059 -330.34379 0 631829 -330.34379 -330.34379 0.00040253359 -0.0011220514 0.00042556873 0.0019040834 -330.34379 0 Loop time of 0.338913 on 1 procs for 400 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 = -330.340169743 -330.343791498 -330.343791498 Force two-norm initial, final = 0.885115 2.90689e-06 Force max component initial, final = 0.808386 2.35949e-06 Final line search alpha, max atom move = 1 2.35949e-06 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25817 | 0.25817 | 0.25817 | 0.0 | 76.17 Neigh | 0.038519 | 0.038519 | 0.038519 | 0.0 | 11.37 Comm | 0.011681 | 0.011681 | 0.011681 | 0.0 | 3.45 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00036716 | 0.00036716 | 0.00036716 | 0.0 | 0.11 Other | | 0.03011 | | | 8.88 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: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 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 : 631829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631829 -330.37845 -330.37845 -207.54407 125.95228 -187.67767 -560.90682 -330.37845 0 631900 -330.38129 -330.38129 -6.448405 -16.724378 0.85431741 -3.4751549 -330.38129 0 632000 -330.38135 -330.38135 -2.3697406 -3.0706253 -4.982122 0.94352546 -330.38135 0 632100 -330.38135 -330.38135 0.55129615 0.4814321 0.54142289 0.63103348 -330.38135 0 632200 -330.38135 -330.38135 -0.049418398 -0.090669091 -0.012839496 -0.044746606 -330.38135 0 632300 -330.38135 -330.38135 -0.00028753903 -7.3499459e-06 -0.00056177916 -0.00029348798 -330.38135 0 632400 -330.38135 -330.38135 2.6262307e-07 4.6195545e-07 3.8577461e-07 -5.9860845e-08 -330.38135 0 632437 -330.38135 -330.38135 -8.6120529e-09 -6.4458255e-08 -2.6663769e-08 6.5285866e-08 -330.38135 0 Loop time of 0.677597 on 1 procs for 608 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 = -330.378447927 -330.381354667 -330.381354667 Force two-norm initial, final = 0.775219 1.35172e-10 Force max component initial, final = 0.694795 8.08835e-11 Final line search alpha, max atom move = 1 8.08835e-11 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53702 | 0.53702 | 0.53702 | 0.0 | 79.25 Neigh | 0.048632 | 0.048632 | 0.048632 | 0.0 | 7.18 Comm | 0.016221 | 0.016221 | 0.016221 | 0.0 | 2.39 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.01 Modify | 0.00056577 | 0.00056577 | 0.00056577 | 0.0 | 0.08 Other | | 0.07506 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 126 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 : 632437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 632437 -330.39956 -330.39956 -138.39639 120.42061 -170.83511 -364.77466 -330.39956 0 632500 -330.40095 -330.40095 11.933834 18.396385 3.7583104 13.646806 -330.40095 0 632600 -330.40102 -330.40102 -2.0824154 -3.0822208 -0.18813239 -2.976893 -330.40102 0 632700 -330.40102 -330.40102 -0.71608255 -1.631707 -1.4399598 0.92341913 -330.40102 0 632800 -330.40102 -330.40102 0.33688264 0.244697 0.32517526 0.44077566 -330.40102 0 632900 -330.40102 -330.40102 -0.0053583706 -0.019943653 0.0050104945 -0.0011419531 -330.40102 0 633000 -330.40102 -330.40102 -0.0012256316 8.0356451e-05 -0.0019548916 -0.0018023596 -330.40102 0 633100 -330.40102 -330.40102 -1.8178684e-05 -4.1164515e-05 1.766921e-05 -3.1040747e-05 -330.40102 0 633200 -330.40102 -330.40102 -6.781305e-08 -7.4735243e-07 -1.1120709e-06 1.6559841e-06 -330.40102 0 633218 -330.40102 -330.40102 -8.4223611e-08 -1.9261092e-07 -1.4171513e-07 8.1655217e-08 -330.40102 0 Loop time of 0.62072 on 1 procs for 781 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 = -330.3995637 -330.401018934 -330.401018934 Force two-norm initial, final = 0.538168 3.157e-10 Force max component initial, final = 0.451767 2.38447e-10 Final line search alpha, max atom move = 1 2.38447e-10 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50742 | 0.50742 | 0.50742 | 0.0 | 81.75 Neigh | 0.034534 | 0.034534 | 0.034534 | 0.0 | 5.56 Comm | 0.019665 | 0.019665 | 0.019665 | 0.0 | 3.17 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00072241 | 0.00072241 | 0.00072241 | 0.0 | 0.12 Other | | 0.05823 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 93 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 633218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 633218 -330.39613 -330.39613 -2.4026556 132.25326 -126.3833 -13.07792 -330.39613 0 633300 -330.39636 -330.39636 -1.6977377 -0.2014677 -1.7329176 -3.1588279 -330.39636 0 633400 -330.39636 -330.39636 0.13857764 -0.52522223 4.0520833 -3.1111281 -330.39636 0 633500 -330.39637 -330.39637 0.38340866 0.69924901 0.66669807 -0.2157211 -330.39637 0 633600 -330.39637 -330.39637 -0.039910463 -0.082047544 -0.024587022 -0.013096824 -330.39637 0 633700 -330.39637 -330.39637 0.0094585259 -0.00014160046 -0.003238285 0.031755463 -330.39637 0 633800 -330.39637 -330.39637 -0.03547793 -0.044265358 -0.036567813 -0.025600618 -330.39637 0 633900 -330.39637 -330.39637 -0.0031747581 -0.0039638138 -0.0012045713 -0.0043558893 -330.39637 0 634000 -330.39637 -330.39637 -7.7919633e-07 -2.5755028e-05 -2.1251567e-05 4.4669006e-05 -330.39637 0 634100 -330.39637 -330.39637 -6.6041831e-09 4.7641459e-09 2.0688681e-08 -4.5265376e-08 -330.39637 0 634119 -330.39637 -330.39637 9.1940594e-09 1.6661586e-08 -1.6850725e-10 1.1089099e-08 -330.39637 0 Loop time of 0.858792 on 1 procs for 901 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 = -330.396133187 -330.396366494 -330.396366494 Force two-norm initial, final = 0.23259 2.57318e-11 Force max component initial, final = 0.163773 2.06286e-11 Final line search alpha, max atom move = 1 2.06286e-11 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72845 | 0.72845 | 0.72845 | 0.0 | 84.82 Neigh | 0.016133 | 0.016133 | 0.016133 | 0.0 | 1.88 Comm | 0.020092 | 0.020092 | 0.020092 | 0.0 | 2.34 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.00083208 | 0.00083208 | 0.00083208 | 0.0 | 0.10 Other | | 0.09312 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 634119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634119 -330.3627 -330.3627 232.87431 198.85192 -65.417938 565.18894 -330.3627 0 634200 -330.36532 -330.36532 -0.70024383 -1.1588419 -5.1040591 4.1621696 -330.36532 0 634300 -330.36534 -330.36534 0.1248257 0.63396174 0.19092398 -0.45040862 -330.36534 0 634400 -330.36534 -330.36534 0.42886738 -0.037144359 0.67791084 0.64583565 -330.36534 0 634500 -330.36534 -330.36534 -0.076619639 -0.090484015 -0.18661904 0.047244136 -330.36534 0 634600 -330.36534 -330.36534 -0.021602727 -0.096629734 -0.0056453061 0.03746686 -330.36534 0 634700 -330.36534 -330.36534 -0.0014471326 -0.0010138278 -0.0017260084 -0.0016015616 -330.36534 0 634800 -330.36534 -330.36534 -5.9324194e-07 1.0026214e-06 -3.6292997e-06 8.4695248e-07 -330.36534 0 634900 -330.36534 -330.36534 -3.3772554e-09 -4.8159241e-08 -2.0081368e-08 5.8108844e-08 -330.36534 0 634958 -330.36534 -330.36534 -1.3584787e-08 3.0981755e-09 -8.7077981e-09 -3.5144739e-08 -330.36534 0 Loop time of 0.840849 on 1 procs for 839 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 = -330.362699588 -330.365340279 -330.365340279 Force two-norm initial, final = 0.773684 4.76733e-11 Force max component initial, final = 0.699886 4.3515e-11 Final line search alpha, max atom move = 1 4.3515e-11 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72131 | 0.72131 | 0.72131 | 0.0 | 85.78 Neigh | 0.02984 | 0.02984 | 0.02984 | 0.0 | 3.55 Comm | 0.021728 | 0.021728 | 0.021728 | 0.0 | 2.58 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.02 Modify | 0.00082564 | 0.00082564 | 0.00082564 | 0.0 | 0.10 Other | | 0.067 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3427 ave 3427 max 3427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14763 ave 14763 max 14763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14763 Ave neighs/atom = 127.267 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 : 634958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634958 -330.30348 -330.30348 388.57244 197.32211 -14.710329 983.10555 -330.30348 0 635000 -330.31022 -330.31022 19.917502 -34.479668 87.624292 6.6078829 -330.31022 0 635100 -330.31039 -330.31039 2.052771 2.4793025 2.1856863 1.4933242 -330.31039 0 635200 -330.31039 -330.31039 0.86813211 1.0563697 1.2856015 0.26242513 -330.31039 0 635300 -330.31039 -330.31039 0.57394384 0.3069757 0.42679053 0.9880653 -330.31039 0 635400 -330.3104 -330.3104 0.10233757 0.18891903 -0.053607259 0.17170092 -330.3104 0 635500 -330.3104 -330.3104 0.005882282 0.0092180578 0.0056443763 0.0027844118 -330.3104 0 635600 -330.3104 -330.3104 0.00063421378 0.0063078835 4.3619374e-05 -0.0044488615 -330.3104 0 635700 -330.3104 -330.3104 0.00036024839 0.00053569041 0.00048006086 6.4993902e-05 -330.3104 0 635706 -330.3104 -330.3104 1.1595113e-06 -0.00013488875 1.5916782e-05 0.0001224505 -330.3104 0 Loop time of 0.912434 on 1 procs for 748 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 = -330.303483391 -330.310395803 -330.310395803 Force two-norm initial, final = 1.28958 2.82142e-07 Force max component initial, final = 1.21762 1.67127e-07 Final line search alpha, max atom move = 1 1.67127e-07 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75857 | 0.75857 | 0.75857 | 0.0 | 83.14 Neigh | 0.064337 | 0.064337 | 0.064337 | 0.0 | 7.05 Comm | 0.018774 | 0.018774 | 0.018774 | 0.0 | 2.06 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00076151 | 0.00076151 | 0.00076151 | 0.0 | 0.08 Other | | 0.06984 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3426 ave 3426 max 3426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 Neighbor list builds = 78 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 635706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635706 -330.22895 -330.22895 446.36033 134.3148 19.753688 1185.0125 -330.22895 0 635800 -330.23845 -330.23845 28.237496 22.906045 44.779375 17.027068 -330.23845 0 635900 -330.23847 -330.23847 -3.3945969 -4.160575 -2.7398333 -3.2833825 -330.23847 0 636000 -330.23847 -330.23847 -0.091823284 -0.1250037 -0.57181481 0.42134866 -330.23847 0 636066 -330.23847 -330.23847 0.00051106561 0.0011320092 0.00052511863 -0.00012393101 -330.23847 0 Loop time of 0.657661 on 1 procs for 360 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 = -330.228953082 -330.238473022 -330.238473022 Force two-norm initial, final = 1.53541 1.02943e-05 Force max component initial, final = 1.4681 2.81865e-06 Final line search alpha, max atom move = 1 2.81865e-06 Iterations, force evaluations = 360 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50108 | 0.50108 | 0.50108 | 0.0 | 76.19 Neigh | 0.071543 | 0.071543 | 0.071543 | 0.0 | 10.88 Comm | 0.039459 | 0.039459 | 0.039459 | 0.0 | 6.00 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.01 Modify | 0.00037885 | 0.00037885 | 0.00037885 | 0.0 | 0.06 Other | | 0.04514 | | | 6.86 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: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 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 : 636066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636066 -330.14668 -330.14668 454.21106 58.784209 38.018307 1265.8307 -330.14668 0 636100 -330.15668 -330.15668 6.6801753 6.8689299 24.866285 -11.694689 -330.15668 0 636200 -330.15715 -330.15715 3.4596955 16.590799 -6.8694408 0.65772799 -330.15715 0 636300 -330.15716 -330.15716 2.2639624 3.9768938 1.9820518 0.8329415 -330.15716 0 636400 -330.15716 -330.15716 -2.0729285 -2.0500029 -3.9502417 -0.21854079 -330.15716 0 636500 -330.15716 -330.15716 0.016099095 0.015822221 0.065539542 -0.033064479 -330.15716 0 636600 -330.15716 -330.15716 0.0010171123 -0.0099498005 0.0044810524 0.0085200849 -330.15716 0 636700 -330.15716 -330.15716 0.0013079408 0.014945416 0.01111871 -0.022140303 -330.15716 0 636727 -330.15716 -330.15716 -0.0057511915 -0.0085816379 -0.010738882 0.0020669457 -330.15716 0 Loop time of 1.01096 on 1 procs for 661 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 = -330.146681367 -330.15715647 -330.15715647 Force two-norm initial, final = 1.63218 2.79197e-05 Force max component initial, final = 1.56872 1.33127e-05 Final line search alpha, max atom move = 1 1.33127e-05 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82864 | 0.82864 | 0.82864 | 0.0 | 81.97 Neigh | 0.059494 | 0.059494 | 0.059494 | 0.0 | 5.88 Comm | 0.030365 | 0.030365 | 0.030365 | 0.0 | 3.00 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.01 Modify | 0.00072575 | 0.00072575 | 0.00072575 | 0.0 | 0.07 Other | | 0.09161 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 Neighbor list builds = 113 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 636727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636727 -330.06272 -330.06272 439.03919 -1.5146601 46.719255 1271.913 -330.06272 0 636800 -330.07284 -330.07284 1.4968721 -21.669738 34.363412 -8.2030574 -330.07284 0 636900 -330.07296 -330.07296 -2.8607707 -2.0340052 -2.3885629 -4.159744 -330.07296 0 637000 -330.07297 -330.07297 -0.13765366 -0.029476611 -0.17409644 -0.20938792 -330.07297 0 637100 -330.07297 -330.07297 -0.47745131 -0.53093835 -0.86320801 -0.038207555 -330.07297 0 637200 -330.07297 -330.07297 0.038235616 -0.0042626158 0.079120766 0.039848697 -330.07297 0 637300 -330.07297 -330.07297 0.00052742744 -0.00083646388 0.0022777581 0.00014098808 -330.07297 0 637326 -330.07297 -330.07297 0.0048654665 0.0027813239 0.005082303 0.0067327726 -330.07297 0 Loop time of 0.494993 on 1 procs for 599 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.062722987 -330.07296628 -330.07296628 Force two-norm initial, final = 1.63771 1.37619e-05 Force max component initial, final = 1.57676 8.34458e-06 Final line search alpha, max atom move = 1 8.34458e-06 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40514 | 0.40514 | 0.40514 | 0.0 | 81.85 Neigh | 0.024873 | 0.024873 | 0.024873 | 0.0 | 5.03 Comm | 0.01536 | 0.01536 | 0.01536 | 0.0 | 3.10 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00057483 | 0.00057483 | 0.00057483 | 0.0 | 0.12 Other | | 0.04894 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 637326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 637326 -329.98201 -329.98201 415.51721 -32.75854 51.959918 1227.3502 -329.98201 0 637400 -329.99119 -329.99119 2.2023758 9.869183 -2.4455427 -0.81651297 -329.99119 0 637500 -329.99127 -329.99127 0.29738937 -4.5801691 2.7638313 2.7085059 -329.99127 0 637600 -329.99127 -329.99127 0.096806793 0.065056745 0.18749484 0.037868794 -329.99127 0 637700 -329.99127 -329.99127 0.33819145 0.51582839 -0.42700498 0.92575093 -329.99127 0 637758 -329.99127 -329.99127 0.0011742175 0.021027642 -0.022022869 0.0045178798 -329.99127 0 Loop time of 0.373439 on 1 procs for 432 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 = -329.982008767 -329.991267486 -329.991267486 Force two-norm initial, final = 1.57982 5.19592e-05 Force max component initial, final = 1.52201 2.73179e-05 Final line search alpha, max atom move = 1 2.73179e-05 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29005 | 0.29005 | 0.29005 | 0.0 | 77.67 Neigh | 0.036323 | 0.036323 | 0.036323 | 0.0 | 9.73 Comm | 0.01228 | 0.01228 | 0.01228 | 0.0 | 3.29 Output | 7.0333e-05 | 7.0333e-05 | 7.0333e-05 | 0.0 | 0.02 Modify | 0.00042605 | 0.00042605 | 0.00042605 | 0.0 | 0.11 Other | | 0.03429 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 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 : 637758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 637758 -329.96529 -329.96529 119.97367 41.795198 -41.19344 359.31925 -329.96529 0 637800 -329.96606 -329.96606 -2.15977 -18.712414 16.738925 -4.5058212 -329.96606 0 637900 -329.96609 -329.96609 -0.74703656 -0.44511316 -0.17078677 -1.6252098 -329.96609 0 638000 -329.96609 -329.96609 -0.42620057 -0.85184743 -0.43306812 0.0063138461 -329.96609 0 638100 -329.96609 -329.96609 -0.2361118 -0.018171345 -0.60083604 -0.089328026 -329.96609 0 638200 -329.96609 -329.96609 -0.0071783814 -0.0027670586 0.00040315248 -0.019171238 -329.96609 0 638300 -329.96609 -329.96609 -0.00011442733 0.00017336305 -0.000565823 4.9177946e-05 -329.96609 0 638386 -329.96609 -329.96609 -0.00021359004 -0.00039670162 9.6478689e-05 -0.0003405472 -329.96609 0 Loop time of 0.67384 on 1 procs for 628 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 = -329.965294634 -329.966086594 -329.966086594 Force two-norm initial, final = 0.466387 6.62782e-07 Force max component initial, final = 0.445729 4.92148e-07 Final line search alpha, max atom move = 1 4.92148e-07 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53684 | 0.53684 | 0.53684 | 0.0 | 79.67 Neigh | 0.022995 | 0.022995 | 0.022995 | 0.0 | 3.41 Comm | 0.031744 | 0.031744 | 0.031744 | 0.0 | 4.71 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00065112 | 0.00065112 | 0.00065112 | 0.0 | 0.10 Other | | 0.0815 | | | 12.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 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 : 638386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638386 -329.88227 -329.88227 396.53447 -29.636015 53.790873 1165.4486 -329.88227 0 638400 -329.88937 -329.88937 87.489328 91.23622 82.767638 88.464128 -329.88937 0 638500 -329.8903 -329.8903 13.949271 13.835239 16.485933 11.526643 -329.8903 0 638600 -329.89031 -329.89031 1.1242966 1.5756418 1.7349752 0.062272761 -329.89031 0 638700 -329.89031 -329.89031 0.77062419 0.69660982 1.0757993 0.53946344 -329.89031 0 638800 -329.89031 -329.89031 0.34257074 0.14449123 0.15507511 0.72814586 -329.89031 0 638900 -329.89031 -329.89031 0.033947261 0.0080853111 -0.055844321 0.14960079 -329.89031 0 639000 -329.89031 -329.89031 0.016768149 0.038696835 -0.018908176 0.030515789 -329.89031 0 639100 -329.89031 -329.89031 0.0025885961 0.022320357 0.039802541 -0.05435711 -329.89031 0 639200 -329.89031 -329.89031 0.00012780222 0.00016743046 5.6967794e-05 0.00015900841 -329.89031 0 639300 -329.89031 -329.89031 1.9625333e-06 4.0656165e-06 -1.7931926e-05 1.9753909e-05 -329.89031 0 639400 -329.89031 -329.89031 3.5414311e-06 3.6464392e-06 2.8751998e-06 4.1026542e-06 -329.89031 0 639440 -329.89031 -329.89031 5.9863693e-08 2.5232169e-08 3.1302936e-08 1.2305598e-07 -329.89031 0 Loop time of 0.9218 on 1 procs for 1054 steps with 116 atoms 84.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.882268613 -329.890311673 -329.890311673 Force two-norm initial, final = 1.49869 2.48033e-10 Force max component initial, final = 1.44586 1.52641e-10 Final line search alpha, max atom move = 1 1.52641e-10 Iterations, force evaluations = 1054 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77927 | 0.77927 | 0.77927 | 0.0 | 84.54 Neigh | 0.032709 | 0.032709 | 0.032709 | 0.0 | 3.55 Comm | 0.023875 | 0.023875 | 0.023875 | 0.0 | 2.59 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.02 Modify | 0.00096464 | 0.00096464 | 0.00096464 | 0.0 | 0.10 Other | | 0.08478 | | | 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: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 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 : 639440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639440 -329.81805 -329.81805 344.13499 -43.159241 46.141865 1029.4223 -329.81805 0 639500 -329.82412 -329.82412 28.146346 43.613616 24.39459 16.430833 -329.82412 0 639600 -329.8242 -329.8242 1.2690231 0.56479916 1.1356765 2.1065937 -329.8242 0 639700 -329.8242 -329.8242 -0.45096638 -0.61970339 -0.0093888762 -0.72380688 -329.8242 0 639800 -329.82421 -329.82421 0.08282774 0.12216105 0.10696066 0.019361507 -329.82421 0 639900 -329.82421 -329.82421 -0.19784246 -0.41331783 -0.056266305 -0.12394324 -329.82421 0 640000 -329.82421 -329.82421 -0.00016063542 -0.00037829462 0.0023546771 -0.0024582887 -329.82421 0 640100 -329.82421 -329.82421 -2.3911096e-05 -2.7830541e-05 -2.0444107e-05 -2.345864e-05 -329.82421 0 640145 -329.82421 -329.82421 3.3061482e-08 -1.4104912e-08 3.1296324e-08 8.1993035e-08 -329.82421 0 Loop time of 0.822712 on 1 procs for 705 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 = -329.818047483 -329.82420534 -329.82420534 Force two-norm initial, final = 1.32362 8.21185e-09 Force max component initial, final = 1.27752 2.20282e-09 Final line search alpha, max atom move = 1 2.20282e-09 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68201 | 0.68201 | 0.68201 | 0.0 | 82.90 Neigh | 0.026906 | 0.026906 | 0.026906 | 0.0 | 3.27 Comm | 0.016544 | 0.016544 | 0.016544 | 0.0 | 2.01 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00063086 | 0.00063086 | 0.00063086 | 0.0 | 0.08 Other | | 0.09648 | | | 11.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 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 : 640145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 640145 -329.76396 -329.76396 280.32476 -59.501879 31.5426 868.93356 -329.76396 0 640200 -329.76821 -329.76821 -7.6319816 -31.684591 -18.925551 27.714197 -329.76821 0 640300 -329.76829 -329.76829 -0.68073868 -1.3649657 -1.638437 0.96118664 -329.76829 0 640400 -329.76829 -329.76829 -0.19211829 -0.17348575 0.5752834 -0.97815252 -329.76829 0 640500 -329.76829 -329.76829 -0.0057036535 0.03449096 0.049953558 -0.10155548 -329.76829 0 640600 -329.76829 -329.76829 -4.6476501e-05 -0.02477175 -0.043201515 0.067833836 -329.76829 0 640700 -329.76829 -329.76829 0.0013137707 0.002904116 0.0053178881 -0.0042806919 -329.76829 0 640752 -329.76829 -329.76829 -0.010245098 -0.0106925 -0.014720574 -0.0053222194 -329.76829 0 Loop time of 1.00829 on 1 procs for 607 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 = -329.76395603 -329.768289919 -329.768289919 Force two-norm initial, final = 1.11802 2.37871e-05 Force max component initial, final = 1.07866 1.82775e-05 Final line search alpha, max atom move = 1 1.82775e-05 Iterations, force evaluations = 607 1213 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79005 | 0.79005 | 0.79005 | 0.0 | 78.35 Neigh | 0.11104 | 0.11104 | 0.11104 | 0.0 | 11.01 Comm | 0.016345 | 0.016345 | 0.016345 | 0.0 | 1.62 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.00060368 | 0.00060368 | 0.00060368 | 0.0 | 0.06 Other | | 0.09016 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14674 ave 14674 max 14674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14674 Ave neighs/atom = 126.5 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 : 640752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 640752 -329.71965 -329.71965 217.79735 -64.035348 17.693882 699.73351 -329.71965 0 640800 -329.72236 -329.72236 3.5939018 6.8474214 7.4619124 -3.5276284 -329.72236 0 640900 -329.72245 -329.72245 6.0358114 5.0767109 7.5536376 5.4770857 -329.72245 0 641000 -329.72245 -329.72245 0.012070188 -0.31676799 -0.15627149 0.50925005 -329.72245 0 641100 -329.72245 -329.72245 -0.59651392 -0.32722662 -0.85666388 -0.60565125 -329.72245 0 641200 -329.72245 -329.72245 -0.0011334918 0.018371136 -0.011688831 -0.01008278 -329.72245 0 641300 -329.72245 -329.72245 0.0014529782 0.0025515926 0.0025101251 -0.00070278303 -329.72245 0 641400 -329.72245 -329.72245 6.7973979e-06 2.5346997e-05 4.9812078e-06 -9.9360106e-06 -329.72245 0 641500 -329.72245 -329.72245 -2.3293246e-06 -1.5602293e-06 -1.9444933e-06 -3.4832513e-06 -329.72245 0 641521 -329.72245 -329.72245 5.4064503e-08 5.89672e-09 2.3105395e-08 1.3319139e-07 -329.72245 0 Loop time of 0.733636 on 1 procs for 769 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 = -329.719652286 -329.722449396 -329.722449396 Force two-norm initial, final = 0.901435 4.4585e-10 Force max component initial, final = 0.868832 1.65363e-10 Final line search alpha, max atom move = 1 1.65363e-10 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60669 | 0.60669 | 0.60669 | 0.0 | 82.70 Neigh | 0.045297 | 0.045297 | 0.045297 | 0.0 | 6.17 Comm | 0.019423 | 0.019423 | 0.019423 | 0.0 | 2.65 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.00075436 | 0.00075436 | 0.00075436 | 0.0 | 0.10 Other | | 0.06134 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14661 ave 14661 max 14661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14661 Ave neighs/atom = 126.388 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 : 641521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641521 -329.68506 -329.68506 164.55222 -46.660126 8.34484 531.97195 -329.68506 0 641600 -329.68667 -329.68667 11.060007 25.107638 -2.6439167 10.7163 -329.68667 0 641700 -329.68668 -329.68668 -0.40459517 -0.23982962 -0.65628168 -0.31767422 -329.68668 0 641800 -329.68668 -329.68668 -0.023205981 -0.11915782 -0.090738732 0.14027861 -329.68668 0 641900 -329.68668 -329.68668 0.0011216711 -3.6758693e-05 0.0096220479 -0.0062202758 -329.68668 0 642000 -329.68668 -329.68668 2.7605792e-05 9.3475341e-05 4.0077858e-05 -5.0735824e-05 -329.68668 0 642087 -329.68668 -329.68668 -6.6643942e-09 -1.6280859e-08 -1.476583e-09 -2.2357403e-09 -329.68668 0 Loop time of 0.580817 on 1 procs for 566 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 = -329.685060725 -329.686683744 -329.686683744 Force two-norm initial, final = 0.685024 5.28034e-11 Force max component initial, final = 0.660652 2.02234e-11 Final line search alpha, max atom move = 1 2.02234e-11 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48603 | 0.48603 | 0.48603 | 0.0 | 83.68 Neigh | 0.021743 | 0.021743 | 0.021743 | 0.0 | 3.74 Comm | 0.014424 | 0.014424 | 0.014424 | 0.0 | 2.48 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.02 Modify | 0.00056148 | 0.00056148 | 0.00056148 | 0.0 | 0.10 Other | | 0.05795 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14669 ave 14669 max 14669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14669 Ave neighs/atom = 126.457 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 : 642087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 642087 -329.66063 -329.66063 119.29628 -13.111861 3.1635131 367.8372 -329.66063 0 642100 -329.66132 -329.66132 2.6656353 10.755112 -5.7242451 2.9660394 -329.66132 0 642200 -329.66141 -329.66141 0.90154769 3.0313146 0.50303405 -0.8297056 -329.66141 0 642300 -329.66141 -329.66141 -0.07856725 -0.62121278 0.53534059 -0.14982957 -329.66141 0 642400 -329.66141 -329.66141 -0.048725572 -0.10752846 -0.0093710321 -0.029277224 -329.66141 0 642500 -329.66141 -329.66141 -0.004328527 -0.0039533917 -0.00070539811 -0.0083267911 -329.66141 0 642600 -329.66141 -329.66141 -0.00054567479 -0.00022303913 -0.00079201519 -0.00062197005 -329.66141 0 642700 -329.66141 -329.66141 -1.3548356e-06 -6.7143229e-06 6.2704941e-06 -3.6206779e-06 -329.66141 0 642800 -329.66141 -329.66141 9.1439907e-09 7.7476419e-08 -5.9065971e-08 9.021524e-09 -329.66141 0 642837 -329.66141 -329.66141 1.63389e-07 1.7121109e-07 1.5643883e-07 1.6251707e-07 -329.66141 0 Loop time of 0.630474 on 1 procs for 750 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 = -329.66062541 -329.661414471 -329.661414471 Force two-norm initial, final = 0.472405 3.61611e-10 Force max component initial, final = 0.456879 2.12683e-10 Final line search alpha, max atom move = 1 2.12683e-10 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53015 | 0.53015 | 0.53015 | 0.0 | 84.09 Neigh | 0.018408 | 0.018408 | 0.018408 | 0.0 | 2.92 Comm | 0.019234 | 0.019234 | 0.019234 | 0.0 | 3.05 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00081992 | 0.00081992 | 0.00081992 | 0.0 | 0.13 Other | | 0.06171 | | | 9.79 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: 14659 ave 14659 max 14659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14659 Ave neighs/atom = 126.371 Neighbor list builds = 47 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 : 642837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 642837 -329.64709 -329.64709 71.062554 10.666829 0.4899051 202.03093 -329.64709 0 642900 -329.64734 -329.64734 0.86986822 1.362902 2.5249373 -1.2782347 -329.64734 0 643000 -329.64734 -329.64734 -0.076532799 -0.40500582 0.2855226 -0.11011517 -329.64734 0 643100 -329.64734 -329.64734 -0.0079470795 0.0715351 0.21852213 -0.31389847 -329.64734 0 643200 -329.64734 -329.64734 0.025582208 0.46754938 -0.17819904 -0.21260371 -329.64734 0 643300 -329.64734 -329.64734 -0.11366804 -0.15118885 -0.072762794 -0.11705246 -329.64734 0 643400 -329.64734 -329.64734 -0.0057647909 -0.0076553793 -0.0097852744 0.00014628085 -329.64734 0 643500 -329.64734 -329.64734 -0.0070807247 -0.00017575301 -0.010540857 -0.010525564 -329.64734 0 643518 -329.64734 -329.64734 -0.0058607728 -0.003952597 -0.00881462 -0.0048151013 -329.64734 0 Loop time of 0.541781 on 1 procs for 681 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 = -329.647087406 -329.647339112 -329.647339112 Force two-norm initial, final = 0.260057 1.58623e-05 Force max component initial, final = 0.250963 1.09504e-05 Final line search alpha, max atom move = 1 1.09504e-05 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45686 | 0.45686 | 0.45686 | 0.0 | 84.33 Neigh | 0.012851 | 0.012851 | 0.012851 | 0.0 | 2.37 Comm | 0.016879 | 0.016879 | 0.016879 | 0.0 | 3.12 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.02 Modify | 0.00071597 | 0.00071597 | 0.00071597 | 0.0 | 0.13 Other | | 0.05434 | | | 10.03 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: 14655 ave 14655 max 14655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14655 Ave neighs/atom = 126.336 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 : 643518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 643518 -329.64495 -329.64495 11.541317 4.4099955 -0.76174978 30.975706 -329.64495 0 643600 -329.64496 -329.64496 -0.70237025 0.60271636 -1.1087114 -1.6011157 -329.64496 0 643700 -329.64496 -329.64496 -1.0559587 -0.036793648 -1.0259098 -2.1051725 -329.64496 0 643800 -329.64496 -329.64496 -0.74600866 0.067821486 -1.43357 -0.87227746 -329.64496 0 643900 -329.64497 -329.64497 -0.015742978 -0.072121819 0.077701051 -0.052808164 -329.64497 0 644000 -329.64497 -329.64497 0.066968719 0.030256259 0.060260109 0.11038979 -329.64497 0 644100 -329.64497 -329.64497 0.015109296 0.00092616751 0.0082827932 0.036118927 -329.64497 0 644200 -329.64497 -329.64497 -0.015900814 -0.021263182 -0.027786316 0.0013470548 -329.64497 0 644300 -329.64497 -329.64497 1.2413634e-07 -9.1966469e-06 -2.0768214e-06 1.1645877e-05 -329.64497 0 644381 -329.64497 -329.64497 -1.9092791e-06 -2.1350196e-06 -1.7146937e-06 -1.878124e-06 -329.64497 0 Loop time of 0.842071 on 1 procs for 863 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 = -329.644945438 -329.644965018 -329.644965018 Force two-norm initial, final = 0.0431194 4.15616e-09 Force max component initial, final = 0.0384805 2.65231e-09 Final line search alpha, max atom move = 1 2.65231e-09 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73581 | 0.73581 | 0.73581 | 0.0 | 87.38 Neigh | 0.0076647 | 0.0076647 | 0.0076647 | 0.0 | 0.91 Comm | 0.021226 | 0.021226 | 0.021226 | 0.0 | 2.52 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.02 Modify | 0.00090957 | 0.00090957 | 0.00090957 | 0.0 | 0.11 Other | | 0.07631 | | | 9.06 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: 14671 ave 14671 max 14671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14671 Ave neighs/atom = 126.474 Neighbor list builds = 16 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 : 644381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644381 -329.65425 -329.65425 -49.544658 -10.402628 -1.3831548 -136.84819 -329.65425 0 644400 -329.65436 -329.65436 1.2554542 0.068732871 0.042112033 3.6555176 -329.65436 0 644500 -329.65437 -329.65437 -0.14900217 -0.1690999 0.30292418 -0.58083079 -329.65437 0 644600 -329.65437 -329.65437 -0.45051328 -0.46003011 -0.62095137 -0.27055835 -329.65437 0 644700 -329.65437 -329.65437 -0.18198106 -0.14105772 -0.115037 -0.28984845 -329.65437 0 644800 -329.65437 -329.65437 0.0010131748 -0.0079737966 0.0046109272 0.0064023937 -329.65437 0 644900 -329.65437 -329.65437 -0.00016899906 -0.00082138146 0.00060018213 -0.00028579785 -329.65437 0 645000 -329.65437 -329.65437 1.1393423e-07 1.3613582e-07 1.0675868e-07 9.8908193e-08 -329.65437 0 645054 -329.65437 -329.65437 -5.1105301e-07 -7.384635e-07 -2.7270936e-07 -5.2198617e-07 -329.65437 0 Loop time of 1.10607 on 1 procs for 673 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 = -329.65424667 -329.65437062 -329.65437062 Force two-norm initial, final = 0.176589 1.18012e-09 Force max component initial, final = 0.170006 9.17353e-10 Final line search alpha, max atom move = 1 9.17353e-10 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93281 | 0.93281 | 0.93281 | 0.0 | 84.34 Neigh | 0.006254 | 0.006254 | 0.006254 | 0.0 | 0.57 Comm | 0.028551 | 0.028551 | 0.028551 | 0.0 | 2.58 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.00073576 | 0.00073576 | 0.00073576 | 0.0 | 0.07 Other | | 0.1376 | | | 12.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 645054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645054 -329.67466 -329.67466 -97.566754 0.42656225 -2.3670361 -290.75979 -329.67466 0 645100 -329.67518 -329.67518 -9.6091389 -12.682123 4.7771018 -20.922396 -329.67518 0 645200 -329.67519 -329.67519 0.82223393 -0.57997089 2.2693046 0.77736809 -329.67519 0 645300 -329.67519 -329.67519 0.44150323 -0.11800333 0.85241922 0.59009379 -329.67519 0 645400 -329.67519 -329.67519 0.77830136 1.0416612 -0.15855936 1.4518023 -329.67519 0 645500 -329.67519 -329.67519 0.18132522 0.24319276 0.14622811 0.15455479 -329.67519 0 645600 -329.67519 -329.67519 -0.0018394683 -0.0013737563 -0.0004507903 -0.0036938583 -329.67519 0 645645 -329.67519 -329.67519 -5.3668155e-05 0.0004954214 -0.00034060681 -0.00031581906 -329.67519 0 Loop time of 0.533759 on 1 procs for 591 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 = -329.674664444 -329.675193012 -329.675193012 Force two-norm initial, final = 0.373325 8.47838e-07 Force max component initial, final = 0.361193 6.1537e-07 Final line search alpha, max atom move = 1 6.1537e-07 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42174 | 0.42174 | 0.42174 | 0.0 | 79.01 Neigh | 0.049713 | 0.049713 | 0.049713 | 0.0 | 9.31 Comm | 0.015267 | 0.015267 | 0.015267 | 0.0 | 2.86 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00058961 | 0.00058961 | 0.00058961 | 0.0 | 0.11 Other | | 0.04634 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 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 : 645645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645645 -329.70557 -329.70557 -135.41433 31.578298 -4.7762591 -433.04502 -329.70557 0 645700 -329.70673 -329.70673 1.7632269 2.4919458 -8.8800888 11.677824 -329.70673 0 645800 -329.70676 -329.70676 0.76919784 0.67438172 1.0013369 0.63187489 -329.70676 0 645900 -329.70676 -329.70676 0.040100246 -0.50124545 0.099780165 0.52176602 -329.70676 0 646000 -329.70676 -329.70676 -0.004875594 -0.0048531172 -0.0050086339 -0.0047650309 -329.70676 0 646100 -329.70676 -329.70676 1.1771578e-06 -9.0890667e-08 2.3635282e-06 1.2588358e-06 -329.70676 0 646200 -329.70676 -329.70676 1.2969489e-09 7.9477448e-09 -3.6979274e-09 -3.5897071e-10 -329.70676 0 646226 -329.70676 -329.70676 -1.7065614e-08 -2.5594476e-08 -1.6114768e-08 -9.487599e-09 -329.70676 0 Loop time of 0.508711 on 1 procs for 581 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.705570533 -329.706759091 -329.706759091 Force two-norm initial, final = 0.557251 3.99169e-11 Force max component initial, final = 0.537896 3.1786e-11 Final line search alpha, max atom move = 1 3.1786e-11 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4137 | 0.4137 | 0.4137 | 0.0 | 81.32 Neigh | 0.029649 | 0.029649 | 0.029649 | 0.0 | 5.83 Comm | 0.015943 | 0.015943 | 0.015943 | 0.0 | 3.13 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.03 Modify | 0.00059724 | 0.00059724 | 0.00059724 | 0.0 | 0.12 Other | | 0.0487 | | | 9.57 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: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 646226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646226 -329.74644 -329.74644 -176.63565 54.125505 -10.398695 -573.63376 -329.74644 0 646300 -329.74854 -329.74854 6.7544254 18.627108 2.6238365 -0.9876685 -329.74854 0 646400 -329.74857 -329.74857 0.95478742 -0.43202903 3.1146112 0.18178009 -329.74857 0 646500 -329.74857 -329.74857 0.33613649 0.76309688 1.4442623 -1.1989497 -329.74857 0 646600 -329.74857 -329.74857 0.12216876 0.078704146 -0.48543199 0.77323413 -329.74857 0 646700 -329.74857 -329.74857 0.0023070331 0.0079575838 -0.0034858975 0.002449413 -329.74857 0 646800 -329.74857 -329.74857 0.0010418298 0.0013285414 0.00077865713 0.0010182908 -329.74857 0 646834 -329.74857 -329.74857 2.0221895e-06 -1.1961291e-05 7.1262119e-06 1.0901647e-05 -329.74857 0 Loop time of 0.518385 on 1 procs for 608 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 = -329.746442103 -329.748572865 -329.748572865 Force two-norm initial, final = 0.739258 2.75674e-08 Force max component initial, final = 0.712436 1.48518e-08 Final line search alpha, max atom move = 1 1.48518e-08 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41284 | 0.41284 | 0.41284 | 0.0 | 79.64 Neigh | 0.041003 | 0.041003 | 0.041003 | 0.0 | 7.91 Comm | 0.016747 | 0.016747 | 0.016747 | 0.0 | 3.23 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00059438 | 0.00059438 | 0.00059438 | 0.0 | 0.11 Other | | 0.04708 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 100 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 646834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646834 -329.79729 -329.79729 -228.17615 53.429891 -20.684077 -717.27425 -329.79729 0 646900 -329.80066 -329.80066 -15.425606 -7.2409889 14.945321 -53.981151 -329.80066 0 647000 -329.8007 -329.8007 1.7866015 2.2923761 -1.0416262 4.1090546 -329.8007 0 647100 -329.8007 -329.8007 1.2177966 1.6881259 -0.38170138 2.3469653 -329.8007 0 647200 -329.8007 -329.8007 -0.14894006 -0.29521391 -0.32549145 0.17388517 -329.8007 0 647300 -329.8007 -329.8007 0.0058872736 0.059391486 -0.038596855 -0.0031328099 -329.8007 0 647400 -329.8007 -329.8007 0.00015303959 0.0006143264 0.0011427103 -0.001297918 -329.8007 0 647492 -329.8007 -329.8007 4.1298777e-07 4.5671869e-07 2.8769812e-06 -2.0947366e-06 -329.8007 0 Loop time of 0.634556 on 1 procs for 658 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 = -329.797294017 -329.800702579 -329.800702579 Force two-norm initial, final = 0.9228 6.1617e-09 Force max component initial, final = 0.890686 3.5718e-09 Final line search alpha, max atom move = 1 3.5718e-09 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50375 | 0.50375 | 0.50375 | 0.0 | 79.39 Neigh | 0.061349 | 0.061349 | 0.061349 | 0.0 | 9.67 Comm | 0.017565 | 0.017565 | 0.017565 | 0.0 | 2.77 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00066066 | 0.00066066 | 0.00066066 | 0.0 | 0.10 Other | | 0.05112 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 647492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647492 -329.85866 -329.85866 -285.93057 35.384048 -34.372599 -858.80315 -329.85866 0 647500 -329.86257 -329.86257 17.69621 55.82746 12.597076 -15.335905 -329.86257 0 647600 -329.86366 -329.86366 -11.674271 -1.0444569 -15.544249 -18.434106 -329.86366 0 647700 -329.86367 -329.86367 -0.15005291 0.048004175 -0.25933954 -0.23882335 -329.86367 0 647800 -329.86367 -329.86367 0.037463692 0.10341683 0.024428887 -0.015454636 -329.86367 0 647900 -329.86367 -329.86367 -0.00061353742 -0.00055267197 -0.00067488306 -0.00061305722 -329.86367 0 648000 -329.86367 -329.86367 -1.8330579e-06 -1.3162036e-06 -1.958088e-06 -2.2248822e-06 -329.86367 0 648084 -329.86367 -329.86367 2.2173295e-08 2.8684826e-08 2.8022079e-08 9.8129805e-09 -329.86367 0 Loop time of 0.583523 on 1 procs for 592 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 = -329.858663288 -329.863671146 -329.863671146 Force two-norm initial, final = 1.10297 5.63455e-11 Force max component initial, final = 1.0662 3.55976e-11 Final line search alpha, max atom move = 1 3.55976e-11 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45935 | 0.45935 | 0.45935 | 0.0 | 78.72 Neigh | 0.042183 | 0.042183 | 0.042183 | 0.0 | 7.23 Comm | 0.017422 | 0.017422 | 0.017422 | 0.0 | 2.99 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.02 Modify | 0.00063992 | 0.00063992 | 0.00063992 | 0.0 | 0.11 Other | | 0.06379 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 100 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 648084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648084 -329.931 -329.931 -336.69889 16.899637 -45.620422 -981.37589 -329.931 0 648100 -329.937 -329.937 25.127531 9.5361938 17.331715 48.514685 -329.937 0 648200 -329.93773 -329.93773 -0.6850577 -2.3859009 0.34707109 -0.016343323 -329.93773 0 648300 -329.93774 -329.93774 -0.46830716 0.22318475 -1.3048939 -0.32321234 -329.93774 0 648400 -329.93774 -329.93774 -0.85691033 -0.15954232 -0.71885404 -1.6923346 -329.93774 0 648500 -329.93774 -329.93774 -0.074191574 -0.01774913 -0.023935373 -0.18089022 -329.93774 0 648600 -329.93774 -329.93774 -0.13632744 -0.36793197 -0.12224393 0.081193591 -329.93774 0 648700 -329.93774 -329.93774 -0.062145349 -0.043563698 -0.036900983 -0.10597137 -329.93774 0 648800 -329.93774 -329.93774 -1.3804196 -1.5956086 -1.2993721 -1.2462781 -329.93774 0 648900 -329.93774 -329.93774 -0.00067552976 -0.0039946959 -0.00034056839 0.002308675 -329.93774 0 649000 -329.93774 -329.93774 -2.5649512e-06 -6.0051292e-06 9.2014112e-06 -1.0891136e-05 -329.93774 0 649100 -329.93774 -329.93774 5.1913417e-07 -4.2939085e-06 1.4683248e-06 4.3829862e-06 -329.93774 0 649200 -329.93774 -329.93774 -3.1425589e-08 -1.0834715e-08 -1.0846644e-08 -7.2595407e-08 -329.93774 0 649269 -329.93774 -329.93774 4.6571822e-09 -1.4837387e-10 8.9327546e-09 5.1871658e-09 -329.93774 0 Loop time of 1.32855 on 1 procs for 1185 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 = -329.931004459 -329.937739825 -329.937739825 Force two-norm initial, final = 1.26007 1.30119e-11 Force max component initial, final = 1.21804 1.10835e-11 Final line search alpha, max atom move = 1 1.10835e-11 Iterations, force evaluations = 1185 2370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1345 | 1.1345 | 1.1345 | 0.0 | 85.40 Neigh | 0.038017 | 0.038017 | 0.038017 | 0.0 | 2.86 Comm | 0.029636 | 0.029636 | 0.029636 | 0.0 | 2.23 Output | 0.00022745 | 0.00022745 | 0.00022745 | 0.0 | 0.02 Modify | 0.0012317 | 0.0012317 | 0.0012317 | 0.0 | 0.09 Other | | 0.1249 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 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 : 649269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649269 -330.01344 -330.01344 -367.0064 10.065515 -47.929055 -1063.1557 -330.01344 0 649300 -330.02128 -330.02128 -3.7303926 -8.9346578 11.919744 -14.176264 -330.02128 0 649400 -330.02165 -330.02165 -12.974111 -37.102753 -9.1576933 7.3381143 -330.02165 0 649500 -330.02167 -330.02167 -1.1634471 -0.99831303 -1.7095732 -0.78245497 -330.02167 0 649600 -330.02167 -330.02167 -0.2444629 0.059377462 -0.2033732 -0.58939297 -330.02167 0 649700 -330.02167 -330.02167 -0.58205232 0.3477155 -0.76569501 -1.3281774 -330.02167 0 649800 -330.02167 -330.02167 0.015608199 0.13003754 -0.13004526 0.046832321 -330.02167 0 649900 -330.02167 -330.02167 0.004875138 0.0056819499 0.0043678284 0.0045756357 -330.02167 0 650000 -330.02167 -330.02167 -4.4700299e-05 -0.001019683 -0.00099130043 0.0018768825 -330.02167 0 650040 -330.02167 -330.02167 -0.00012726898 -0.00015828325 -0.00025713092 3.3607242e-05 -330.02167 0 Loop time of 0.990263 on 1 procs for 771 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 = -330.013441805 -330.021673601 -330.021673601 Force two-norm initial, final = 1.36606 3.87737e-07 Force max component initial, final = 1.31912 3.18936e-07 Final line search alpha, max atom move = 1 3.18936e-07 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74372 | 0.74372 | 0.74372 | 0.0 | 75.10 Neigh | 0.1276 | 0.1276 | 0.1276 | 0.0 | 12.89 Comm | 0.036013 | 0.036013 | 0.036013 | 0.0 | 3.64 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.02 Modify | 0.00067759 | 0.00067759 | 0.00067759 | 0.0 | 0.07 Other | | 0.0821 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 Neighbor list builds = 128 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 650040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650040 -330.10285 -330.10285 -378.15007 2.6146967 -42.202978 -1094.8619 -330.10285 0 650100 -330.11186 -330.11186 -28.12473 -36.443882 -60.570427 12.64012 -330.11186 0 650200 -330.11207 -330.11207 -1.8778211 -2.3660945 -1.5667606 -1.7006081 -330.11207 0 650300 -330.11208 -330.11208 0.12613874 1.0843276 -0.24860699 -0.45730435 -330.11208 0 650400 -330.11208 -330.11208 -0.10082269 -0.10355737 -0.095846995 -0.1030637 -330.11208 0 650500 -330.11208 -330.11208 -0.0013179994 -0.00095962135 -0.0047102112 0.0017158342 -330.11208 0 650566 -330.11208 -330.11208 7.9042924e-05 0.00038385094 -0.00083475153 0.00068802935 -330.11208 0 Loop time of 0.510184 on 1 procs for 526 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 = -330.102846857 -330.112076589 -330.112076589 Force two-norm initial, final = 1.40859 1.63939e-06 Force max component initial, final = 1.358 1.03505e-06 Final line search alpha, max atom move = 1 1.03505e-06 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41156 | 0.41156 | 0.41156 | 0.0 | 80.67 Neigh | 0.044841 | 0.044841 | 0.044841 | 0.0 | 8.79 Comm | 0.014073 | 0.014073 | 0.014073 | 0.0 | 2.76 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00049424 | 0.00049424 | 0.00049424 | 0.0 | 0.10 Other | | 0.03911 | | | 7.67 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: 14723 ave 14723 max 14723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14723 Ave neighs/atom = 126.922 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 : 650566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650566 -330.19424 -330.19424 -378.43487 -24.182052 -32.551869 -1078.5707 -330.19424 0 650600 -330.20345 -330.20345 -116.15912 -168.99005 -131.48078 -48.006526 -330.20345 0 650700 -330.20383 -330.20383 10.838808 4.1038409 18.503871 9.9087103 -330.20383 0 650800 -330.20384 -330.20384 1.6959753 1.3056425 0.85676937 2.9255139 -330.20384 0 650900 -330.20384 -330.20384 1.5568926 0.7296521 1.810062 2.1309637 -330.20384 0 651000 -330.20384 -330.20384 0.14390607 -0.28377169 0.49100262 0.22448728 -330.20384 0 651100 -330.20384 -330.20384 0.20444725 -0.032606746 0.31323525 0.33271325 -330.20384 0 651200 -330.20384 -330.20384 0.088299535 0.033798406 0.12359475 0.10750545 -330.20384 0 651300 -330.20384 -330.20384 0.00015903865 -0.0092076098 -0.0056631878 0.015347914 -330.20384 0 651400 -330.20384 -330.20384 0.0013013025 0.0011825444 0.0010559228 0.0016654402 -330.20384 0 651500 -330.20384 -330.20384 2.7000766e-06 4.0287217e-06 1.262332e-06 2.809176e-06 -330.20384 0 Loop time of 0.784312 on 1 procs for 934 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 = -330.194243777 -330.203838192 -330.203838192 Force two-norm initial, final = 1.39013 8.21243e-09 Force max component initial, final = 1.33734 4.99246e-09 Final line search alpha, max atom move = 1 4.99246e-09 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64933 | 0.64933 | 0.64933 | 0.0 | 82.79 Neigh | 0.034413 | 0.034413 | 0.034413 | 0.0 | 4.39 Comm | 0.021964 | 0.021964 | 0.021964 | 0.0 | 2.80 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.03 Modify | 0.0008738 | 0.0008738 | 0.0008738 | 0.0 | 0.11 Other | | 0.07753 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14753 ave 14753 max 14753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14753 Ave neighs/atom = 127.181 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 : 651500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 651500 -330.28153 -330.28153 -364.81941 -68.780497 -17.319691 -1008.358 -330.28153 0 651600 -330.29059 -330.29059 -3.3156886 -0.23859362 -6.4015002 -3.3069722 -330.29059 0 651700 -330.29061 -330.29061 -1.7406275 0.24471927 -0.96224152 -4.5043601 -330.29061 0 651800 -330.29061 -330.29061 -1.8976145 -2.5159819 -2.518293 -0.6585685 -330.29061 0 651900 -330.29062 -330.29062 0.3116799 0.15632992 0.43432364 0.34438614 -330.29062 0 652000 -330.29062 -330.29062 0.024401557 0.022228638 0.01644087 0.034535163 -330.29062 0 652100 -330.29062 -330.29062 0.10295437 0.16956619 0.048773245 0.090523681 -330.29062 0 652166 -330.29062 -330.29062 0.0049349348 -0.0056582318 0.019039758 0.0014232785 -330.29062 0 Loop time of 0.618006 on 1 procs for 666 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 = -330.28153436 -330.290616045 -330.290616045 Force two-norm initial, final = 1.30394 2.72058e-05 Force max component initial, final = 1.24988 2.35923e-05 Final line search alpha, max atom move = 1 2.35923e-05 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49573 | 0.49573 | 0.49573 | 0.0 | 80.21 Neigh | 0.042288 | 0.042288 | 0.042288 | 0.0 | 6.84 Comm | 0.017598 | 0.017598 | 0.017598 | 0.0 | 2.85 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00061512 | 0.00061512 | 0.00061512 | 0.0 | 0.10 Other | | 0.06166 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 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 : 652166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652166 -330.3575 -330.3575 -320.85561 -112.11519 10.297245 -860.7489 -330.3575 0 652200 -330.3645 -330.3645 27.958799 -42.55879 74.806105 51.629081 -330.3645 0 652300 -330.36481 -330.36481 -1.3475418 2.2598648 -8.3141295 2.0116392 -330.36481 0 652400 -330.36482 -330.36482 -0.79270928 -1.9413731 0.30963498 -0.74638975 -330.36482 0 652500 -330.36482 -330.36482 -0.19917832 -0.52236292 -0.018428088 -0.056743943 -330.36482 0 652600 -330.36482 -330.36482 -0.0093403241 0.020306283 -0.095562347 0.047235091 -330.36482 0 652639 -330.36482 -330.36482 0.028115139 0.020032866 0.038101634 0.026210918 -330.36482 0 Loop time of 0.363899 on 1 procs for 473 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.357499436 -330.364816753 -330.364816753 Force two-norm initial, final = 1.12091 6.26021e-05 Force max component initial, final = 1.06658 4.71962e-05 Final line search alpha, max atom move = 1 4.71962e-05 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28632 | 0.28632 | 0.28632 | 0.0 | 78.68 Neigh | 0.034105 | 0.034105 | 0.034105 | 0.0 | 9.37 Comm | 0.01184 | 0.01184 | 0.01184 | 0.0 | 3.25 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.03 Modify | 0.00041986 | 0.00041986 | 0.00041986 | 0.0 | 0.12 Other | | 0.0311 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 100 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 652639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652639 -330.41415 -330.41415 -228.3059 -133.39216 51.890796 -603.41634 -330.41415 0 652700 -330.41824 -330.41824 4.5279112 -2.3523703 12.26817 3.6679341 -330.41824 0 652800 -330.41833 -330.41833 0.52700265 0.075670768 1.1252955 0.3800417 -330.41833 0 652900 -330.41833 -330.41833 0.48982225 1.2953972 -0.016246557 0.19031607 -330.41833 0 653000 -330.41833 -330.41833 0.54231316 -0.45627703 0.17255826 1.9106583 -330.41833 0 653100 -330.41833 -330.41833 0.26169839 0.16680905 0.38017894 0.23810717 -330.41833 0 653200 -330.41833 -330.41833 -1.5918549e-05 -0.00011924712 -0.0011000985 0.00117159 -330.41833 0 653300 -330.41833 -330.41833 5.8621378e-06 1.9509717e-05 7.9006595e-06 -9.823963e-06 -330.41833 0 653400 -330.41833 -330.41833 -6.4270591e-08 1.8586106e-07 -2.6829948e-07 -1.1037335e-07 -330.41833 0 653457 -330.41833 -330.41833 -1.1349551e-09 3.2350068e-09 -5.9819066e-09 -6.5796558e-10 -330.41833 0 Loop time of 0.698948 on 1 procs for 818 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 = -330.414151671 -330.418334144 -330.418334144 Force two-norm initial, final = 0.801166 2.25585e-11 Force max component initial, final = 0.747506 7.40765e-12 Final line search alpha, max atom move = 1 7.40765e-12 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58911 | 0.58911 | 0.58911 | 0.0 | 84.29 Neigh | 0.031356 | 0.031356 | 0.031356 | 0.0 | 4.49 Comm | 0.019578 | 0.019578 | 0.019578 | 0.0 | 2.80 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00074434 | 0.00074434 | 0.00074434 | 0.0 | 0.11 Other | | 0.058 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 84 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 653457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653457 -330.44514 -330.44514 -93.042974 -126.15495 99.789199 -252.76317 -330.44514 0 653500 -330.44603 -330.44603 -5.5469638 2.0801958 -10.402065 -8.3190221 -330.44603 0 653600 -330.44608 -330.44608 0.065814135 0.25251555 -0.045374265 -0.009698876 -330.44608 0 653700 -330.44608 -330.44608 0.12946781 0.023340834 0.81593114 -0.45086855 -330.44608 0 653800 -330.44608 -330.44608 0.0010825308 -0.053490201 0.017287654 0.03945014 -330.44608 0 653881 -330.44608 -330.44608 -4.5190697e-05 -0.00011518673 0.00034414324 -0.0003645286 -330.44608 0 Loop time of 0.412702 on 1 procs for 424 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 = -330.445143646 -330.446078788 -330.446078788 Force two-norm initial, final = 0.385545 6.39057e-07 Force max component initial, final = 0.313052 4.51518e-07 Final line search alpha, max atom move = 1 4.51518e-07 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35177 | 0.35177 | 0.35177 | 0.0 | 85.24 Neigh | 0.01818 | 0.01818 | 0.01818 | 0.0 | 4.41 Comm | 0.010624 | 0.010624 | 0.010624 | 0.0 | 2.57 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.0004406 | 0.0004406 | 0.0004406 | 0.0 | 0.11 Other | | 0.03159 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 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 : 653881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653881 -330.44817 -330.44817 61.448679 -116.44426 161.80849 138.98182 -330.44817 0 653900 -330.44843 -330.44843 11.092165 0.5058525 23.171381 9.5992607 -330.44843 0 654000 -330.44846 -330.44846 0.70412319 0.4070284 -0.58454387 2.289885 -330.44846 0 654100 -330.44846 -330.44846 -0.9664742 -0.49502024 -1.364341 -1.0400613 -330.44846 0 654200 -330.44846 -330.44846 -0.38338815 0.11071146 -0.65624628 -0.60462963 -330.44846 0 654300 -330.44846 -330.44846 0.10362218 -0.19110061 0.51878355 -0.016816382 -330.44846 0 654400 -330.44846 -330.44846 0.3074188 0.61602973 -0.13325219 0.43947887 -330.44846 0 654500 -330.44846 -330.44846 0.2014317 0.1413932 0.37833766 0.084564261 -330.44846 0 654600 -330.44846 -330.44846 -0.0088313543 -0.0095691797 -0.0081808721 -0.0087440112 -330.44846 0 654700 -330.44846 -330.44846 -9.7408695e-05 7.9059413e-05 -0.0002711405 -0.000100145 -330.44846 0 654800 -330.44846 -330.44846 -2.6959902e-06 2.5939255e-06 -1.2967287e-05 2.285391e-06 -330.44846 0 654880 -330.44846 -330.44846 -8.526288e-10 1.3520175e-08 -9.7903566e-09 -6.2877048e-09 -330.44846 0 Loop time of 1.17901 on 1 procs for 999 steps with 116 atoms 64.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.448166217 -330.448459791 -330.448459791 Force two-norm initial, final = 0.307394 2.5382e-11 Force max component initial, final = 0.200384 1.67478e-11 Final line search alpha, max atom move = 1 1.67478e-11 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98801 | 0.98801 | 0.98801 | 0.0 | 83.80 Neigh | 0.014893 | 0.014893 | 0.014893 | 0.0 | 1.26 Comm | 0.054001 | 0.054001 | 0.054001 | 0.0 | 4.58 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.02 Modify | 0.00099564 | 0.00099564 | 0.00099564 | 0.0 | 0.08 Other | | 0.1209 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 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 : 654880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 654880 -330.42659 -330.42659 172.66056 -132.18489 209.91066 440.25591 -330.42659 0 654900 -330.42815 -330.42815 23.630005 -13.710778 61.75192 22.848872 -330.42815 0 655000 -330.42825 -330.42825 7.9968064 4.3439575 10.824919 8.8215424 -330.42825 0 655100 -330.42825 -330.42825 -0.32615525 -0.66699899 -0.26830722 -0.043159542 -330.42825 0 655200 -330.42825 -330.42825 -0.031131796 -0.0031761216 -0.069266587 -0.020952679 -330.42825 0 655300 -330.42825 -330.42825 -0.00062998264 0.0026403897 0.0050427775 -0.0095731151 -330.42825 0 655400 -330.42825 -330.42825 -1.6643868e-06 4.2586202e-06 -7.7161282e-06 -1.5356524e-06 -330.42825 0 655500 -330.42825 -330.42825 1.3211269e-08 4.0533121e-09 1.8553524e-08 1.7026972e-08 -330.42825 0 655503 -330.42825 -330.42825 3.1122104e-08 2.9376894e-08 3.4036498e-08 2.9952921e-08 -330.42825 0 Loop time of 0.486314 on 1 procs for 623 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 = -330.426587192 -330.428250079 -330.428250079 Force two-norm initial, final = 0.646747 6.71461e-11 Force max component initial, final = 0.545241 4.21505e-11 Final line search alpha, max atom move = 1 4.21505e-11 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40736 | 0.40736 | 0.40736 | 0.0 | 83.77 Neigh | 0.019202 | 0.019202 | 0.019202 | 0.0 | 3.95 Comm | 0.014683 | 0.014683 | 0.014683 | 0.0 | 3.02 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.03 Modify | 0.00059199 | 0.00059199 | 0.00059199 | 0.0 | 0.12 Other | | 0.04433 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 Neighbor list builds = 50 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 655503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655503 -330.38881 -330.38881 220.16541 -153.9793 222.54319 591.93235 -330.38881 0 655600 -330.39159 -330.39159 8.2639571 11.551822 0.33820006 12.901849 -330.39159 0 655700 -330.3916 -330.3916 -0.0063774906 -1.0771065 0.85181825 0.20615583 -330.3916 0 655800 -330.3916 -330.3916 1.7582812 2.3860962 0.97830027 1.9104472 -330.3916 0 655900 -330.3916 -330.3916 0.36508278 0.47782382 0.21786822 0.39955631 -330.3916 0 656000 -330.3916 -330.3916 0.0022512776 -0.0044852608 0.0034757042 0.0077633893 -330.3916 0 656100 -330.3916 -330.3916 0.013526111 0.00050499455 0.026727843 0.013345494 -330.3916 0 656152 -330.3916 -330.3916 0.0047141059 0.003143589 0.0084071259 0.002591603 -330.3916 0 Loop time of 0.528929 on 1 procs for 649 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 = -330.388810409 -330.391601316 -330.391601316 Force two-norm initial, final = 0.835265 1.18487e-05 Force max component initial, final = 0.733175 1.0413e-05 Final line search alpha, max atom move = 1 1.0413e-05 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44009 | 0.44009 | 0.44009 | 0.0 | 83.20 Neigh | 0.017421 | 0.017421 | 0.017421 | 0.0 | 3.29 Comm | 0.023838 | 0.023838 | 0.023838 | 0.0 | 4.51 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00063682 | 0.00063682 | 0.00063682 | 0.0 | 0.12 Other | | 0.04684 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 656152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 656152 -330.34237 -330.34237 231.62495 -163.91476 213.57615 645.21346 -330.34237 0 656200 -330.34546 -330.34546 -0.90779233 5.2748938 -1.94746 -6.0508108 -330.34546 0 656300 -330.34555 -330.34555 2.4460786 0.57575026 0.77506923 5.9874164 -330.34555 0 656400 -330.34555 -330.34555 -0.35519584 -0.10303831 -0.72085269 -0.24169651 -330.34555 0 656500 -330.34555 -330.34555 -0.15857447 -0.036810838 -0.322039 -0.11687357 -330.34555 0 656600 -330.34555 -330.34555 -0.053385335 -0.02848428 -0.11447902 -0.017192704 -330.34555 0 656700 -330.34555 -330.34555 -0.004865049 0.013708736 -0.0052812511 -0.023022631 -330.34555 0 656800 -330.34555 -330.34555 -0.017463338 -0.0090315114 -0.025684965 -0.017673537 -330.34555 0 656900 -330.34555 -330.34555 0.00090491531 0.00089098632 0.0009113892 0.00091237042 -330.34555 0 657000 -330.34555 -330.34555 -3.4960476e-08 -2.1396281e-08 -4.0698562e-08 -4.2786585e-08 -330.34555 0 657047 -330.34555 -330.34555 -3.311851e-09 -1.7848743e-09 -3.3878001e-09 -4.7628786e-09 -330.34555 0 Loop time of 0.753888 on 1 procs for 895 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 = -330.342370143 -330.345551022 -330.345551022 Force two-norm initial, final = 0.897948 7.90916e-12 Force max component initial, final = 0.799286 5.89925e-12 Final line search alpha, max atom move = 1 5.89925e-12 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6341 | 0.6341 | 0.6341 | 0.0 | 84.11 Neigh | 0.025492 | 0.025492 | 0.025492 | 0.0 | 3.38 Comm | 0.020983 | 0.020983 | 0.020983 | 0.0 | 2.78 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00083852 | 0.00083852 | 0.00083852 | 0.0 | 0.11 Other | | 0.07232 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14796 ave 14796 max 14796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14796 Ave neighs/atom = 127.552 Neighbor list builds = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 657047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657047 -330.29331 -330.29331 223.56106 -154.68527 192.55987 632.80859 -330.29331 0 657100 -330.29621 -330.29621 -3.7934123 -5.6550508 -2.1464072 -3.5787789 -330.29621 0 657200 -330.29628 -330.29628 0.79660458 1.6276419 1.3451796 -0.58300779 -330.29628 0 657300 -330.29628 -330.29628 0.26302159 -0.36753621 0.96436766 0.19223332 -330.29628 0 657400 -330.29628 -330.29628 0.27555828 0.47471937 0.0084098286 0.34354565 -330.29628 0 657500 -330.29628 -330.29628 0.041179185 0.033254481 0.052631133 0.037651941 -330.29628 0 657600 -330.29628 -330.29628 0.00080203264 0.00092042534 0.00071097781 0.00077469478 -330.29628 0 657700 -330.29628 -330.29628 0.00017630146 0.00023807998 0.000167982 0.0001228424 -330.29628 0 657800 -330.29628 -330.29628 -2.3320903e-06 -1.8461021e-06 -7.6945597e-06 2.5443909e-06 -330.29628 0 657817 -330.29628 -330.29628 -1.3897485e-08 1.1483434e-08 -4.0307497e-08 -1.2868393e-08 -330.29628 0 Loop time of 0.701602 on 1 procs for 770 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 = -330.293310352 -330.296282098 -330.296282098 Force two-norm initial, final = 0.872752 1.41464e-10 Force max component initial, final = 0.784038 4.99425e-11 Final line search alpha, max atom move = 1 4.99425e-11 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61184 | 0.61184 | 0.61184 | 0.0 | 87.21 Neigh | 0.015198 | 0.015198 | 0.015198 | 0.0 | 2.17 Comm | 0.016912 | 0.016912 | 0.016912 | 0.0 | 2.41 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.00071311 | 0.00071311 | 0.00071311 | 0.0 | 0.10 Other | | 0.05679 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 Neighbor list builds = 44 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 657817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657817 -330.24641 -330.24641 205.7514 -123.14062 165.50532 574.8895 -330.24641 0 657900 -330.24879 -330.24879 9.2916133 10.245392 10.326301 7.303147 -330.24879 0 658000 -330.24881 -330.24881 -1.8640516 -1.9912578 -2.9443723 -0.65652484 -330.24881 0 658100 -330.24882 -330.24882 0.28751056 0.18918382 0.25206555 0.42128231 -330.24882 0 658200 -330.24882 -330.24882 0.021133587 0.020056267 0.022435996 0.020908498 -330.24882 0 658245 -330.24882 -330.24882 -0.0021416146 0.0023922847 -0.0073948971 -0.0014222314 -330.24882 0 Loop time of 0.398554 on 1 procs for 428 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 = -330.246407631 -330.248815109 -330.248815109 Force two-norm initial, final = 0.785064 1.01803e-05 Force max component initial, final = 0.712383 9.16415e-06 Final line search alpha, max atom move = 1 9.16415e-06 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32389 | 0.32389 | 0.32389 | 0.0 | 81.27 Neigh | 0.031946 | 0.031946 | 0.031946 | 0.0 | 8.02 Comm | 0.01144 | 0.01144 | 0.01144 | 0.0 | 2.87 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00035667 | 0.00035667 | 0.00035667 | 0.0 | 0.09 Other | | 0.03084 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3427 ave 3427 max 3427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 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 : 658245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658245 -330.2054 -330.2054 181.74946 -74.663626 134.83539 485.07662 -330.2054 0 658300 -330.20708 -330.20708 -1.2956284 -4.2194351 0.96653078 -0.63398086 -330.20708 0 658400 -330.2071 -330.2071 0.91835351 2.7957326 -1.4971225 1.4564504 -330.2071 0 658500 -330.2071 -330.2071 -0.03121846 -0.029004135 -0.034824331 -0.029826915 -330.2071 0 658600 -330.2071 -330.2071 -0.022078999 -0.02052205 -0.027720924 -0.017994024 -330.2071 0 658700 -330.2071 -330.2071 -6.716651e-07 -1.3376903e-05 1.0443282e-05 9.1862616e-07 -330.2071 0 658800 -330.2071 -330.2071 9.1011626e-08 9.0315714e-08 7.3976247e-08 1.0874292e-07 -330.2071 0 658887 -330.2071 -330.2071 1.4337708e-11 -2.0523029e-09 5.1328117e-09 -3.0374957e-09 -330.2071 0 Loop time of 0.50358 on 1 procs for 642 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 = -330.205401009 -330.207102072 -330.207102072 Force two-norm initial, final = 0.654728 1.21105e-11 Force max component initial, final = 0.601176 6.3619e-12 Final line search alpha, max atom move = 1 6.3619e-12 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42402 | 0.42402 | 0.42402 | 0.0 | 84.20 Neigh | 0.021818 | 0.021818 | 0.021818 | 0.0 | 4.33 Comm | 0.014384 | 0.014384 | 0.014384 | 0.0 | 2.86 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00056624 | 0.00056624 | 0.00056624 | 0.0 | 0.11 Other | | 0.04269 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14762 ave 14762 max 14762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14762 Ave neighs/atom = 127.259 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 658887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658887 -330.173 -330.173 148.50276 -26.497486 100.23087 371.77488 -330.173 0 658900 -330.1739 -330.1739 10.442439 10.918762 14.002999 6.4055565 -330.1739 0 659000 -330.174 -330.174 0.74461763 2.1123764 -2.7505231 2.8719996 -330.174 0 659100 -330.174 -330.174 -0.29215961 -0.18520849 -0.080847897 -0.61042245 -330.174 0 659200 -330.174 -330.174 -0.15192795 -0.41134319 -0.17521246 0.13077181 -330.174 0 659300 -330.174 -330.174 -0.02634298 -0.025330007 -0.031450042 -0.02224889 -330.174 0 659400 -330.174 -330.174 0.0014414142 0.0014256386 0.0014018184 0.0014967856 -330.174 0 659423 -330.174 -330.174 -0.00042184207 -0.00028374821 -0.00055290628 -0.00042887172 -330.174 0 Loop time of 0.41869 on 1 procs for 536 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 = -330.172998998 -330.17400328 -330.17400328 Force two-norm initial, final = 0.496952 9.67532e-07 Force max component initial, final = 0.460817 6.854e-07 Final line search alpha, max atom move = 1 6.854e-07 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34784 | 0.34784 | 0.34784 | 0.0 | 83.08 Neigh | 0.024825 | 0.024825 | 0.024825 | 0.0 | 5.93 Comm | 0.012153 | 0.012153 | 0.012153 | 0.0 | 2.90 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.03 Modify | 0.00046253 | 0.00046253 | 0.00046253 | 0.0 | 0.11 Other | | 0.03329 | | | 7.95 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: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 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 : 659423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659423 -330.15088 -330.15088 102.62998 4.3261144 62.326413 241.23742 -330.15088 0 659500 -330.15131 -330.15131 -6.0963535 1.3089286 -7.863235 -11.734754 -330.15131 0 659600 -330.15132 -330.15132 -0.065234877 -0.049079905 0.029272299 -0.17589703 -330.15132 0 659700 -330.15132 -330.15132 -0.011464982 -0.031097126 0.00046957866 -0.0037673994 -330.15132 0 659800 -330.15132 -330.15132 0.00056449124 -0.0059879595 0.0037365106 0.0039449227 -330.15132 0 659900 -330.15132 -330.15132 -0.00037435256 -0.0004149454 -0.00039190532 -0.00031620695 -330.15132 0 659981 -330.15132 -330.15132 3.692081e-08 2.5858594e-07 -5.8907405e-07 4.4125054e-07 -330.15132 0 Loop time of 0.427583 on 1 procs for 558 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.150883856 -330.151317849 -330.151317849 Force two-norm initial, final = 0.321221 2.68163e-09 Force max component initial, final = 0.299049 8.70811e-10 Final line search alpha, max atom move = 1 8.70811e-10 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35378 | 0.35378 | 0.35378 | 0.0 | 82.74 Neigh | 0.020696 | 0.020696 | 0.020696 | 0.0 | 4.84 Comm | 0.013155 | 0.013155 | 0.013155 | 0.0 | 3.08 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00051165 | 0.00051165 | 0.00051165 | 0.0 | 0.12 Other | | 0.03935 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14737 ave 14737 max 14737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14737 Ave neighs/atom = 127.043 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 : 659981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659981 -330.13994 -330.13994 43.312888 7.5655155 23.284227 99.088921 -330.13994 0 660000 -330.14001 -330.14001 6.3286084 23.252618 -7.4524376 3.185645 -330.14001 0 660100 -330.14002 -330.14002 0.48486057 0.26682625 1.2481898 -0.060434331 -330.14002 0 660200 -330.14002 -330.14002 0.16691036 0.11054858 0.27143522 0.11874728 -330.14002 0 660300 -330.14002 -330.14002 0.081439902 0.08310868 0.071992357 0.08921867 -330.14002 0 660400 -330.14002 -330.14002 7.6469255e-05 -2.1982412e-06 -0.00011753849 0.0003491445 -330.14002 0 660500 -330.14002 -330.14002 2.1101619e-05 1.2815628e-05 2.9773464e-05 2.0715763e-05 -330.14002 0 660600 -330.14002 -330.14002 -4.0896435e-08 4.3952649e-07 5.2291038e-07 -1.0851262e-06 -330.14002 0 660640 -330.14002 -330.14002 -4.6327463e-09 -1.2359731e-08 -1.0527026e-08 8.9885185e-09 -330.14002 0 Loop time of 0.596697 on 1 procs for 659 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 = -330.139935247 -330.140020124 -330.140020124 Force two-norm initial, final = 0.132356 2.43598e-11 Force max component initial, final = 0.122845 1.53234e-11 Final line search alpha, max atom move = 1 1.53234e-11 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51275 | 0.51275 | 0.51275 | 0.0 | 85.93 Neigh | 0.0059738 | 0.0059738 | 0.0059738 | 0.0 | 1.00 Comm | 0.014322 | 0.014322 | 0.014322 | 0.0 | 2.40 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00059581 | 0.00059581 | 0.00059581 | 0.0 | 0.10 Other | | 0.06293 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14753 ave 14753 max 14753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14753 Ave neighs/atom = 127.181 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 : 660640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 660640 -330.14045 -330.14045 -24.645742 -10.824501 -15.566168 -47.546557 -330.14045 0 660700 -330.14047 -330.14047 0.27199687 0.39858659 -0.21583189 0.63323592 -330.14047 0 660800 -330.14047 -330.14047 0.41130607 0.69138517 -0.01115332 0.55368637 -330.14047 0 660900 -330.14047 -330.14047 0.48510144 0.30642796 0.14815266 1.0007237 -330.14047 0 661000 -330.14047 -330.14047 0.38952198 0.40916872 0.27720227 0.48219497 -330.14047 0 661100 -330.14047 -330.14047 0.06450572 0.056240095 0.066889556 0.070387509 -330.14047 0 661200 -330.14047 -330.14047 0.0010778416 0.0041569646 -0.0099991894 0.0090757497 -330.14047 0 661300 -330.14047 -330.14047 3.4786552e-06 -1.5834612e-05 -8.3799671e-06 3.4650544e-05 -330.14047 0 661400 -330.14047 -330.14047 -4.5275472e-06 -4.1133072e-06 -4.3861251e-06 -5.0832095e-06 -330.14047 0 661500 -330.14047 -330.14047 -2.2007757e-09 -5.6069682e-10 -7.3511457e-10 -5.3065156e-09 -330.14047 0 661519 -330.14047 -330.14047 2.2537219e-09 1.3135425e-09 3.3855725e-09 2.0620506e-09 -330.14047 0 Loop time of 0.655433 on 1 procs for 879 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.140446709 -330.140474716 -330.140474716 Force two-norm initial, final = 0.0671787 6.58051e-12 Force max component initial, final = 0.0589477 4.1973e-12 Final line search alpha, max atom move = 1 4.1973e-12 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56538 | 0.56538 | 0.56538 | 0.0 | 86.26 Neigh | 0.005991 | 0.005991 | 0.005991 | 0.0 | 0.91 Comm | 0.019323 | 0.019323 | 0.019323 | 0.0 | 2.95 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.03 Modify | 0.00086141 | 0.00086141 | 0.00086141 | 0.0 | 0.13 Other | | 0.06367 | | | 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: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 661519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661519 -330.15233 -330.15233 -86.771866 -19.452823 -53.183631 -187.67914 -330.15233 0 661600 -330.1526 -330.1526 -3.1686214 -5.158034 -1.6963914 -2.6514389 -330.1526 0 661700 -330.1526 -330.1526 0.47686741 -0.022325547 0.57993831 0.87298947 -330.1526 0 661800 -330.1526 -330.1526 0.47270053 0.6911158 0.69952368 0.027462106 -330.1526 0 661900 -330.1526 -330.1526 -0.14487387 -0.14501935 -0.16186115 -0.1277411 -330.1526 0 662000 -330.1526 -330.1526 -0.00024672116 -0.00053976469 -0.00033126918 0.00013087038 -330.1526 0 662100 -330.1526 -330.1526 -6.4261954e-06 8.059676e-06 -2.2954993e-05 -4.3832689e-06 -330.1526 0 662200 -330.1526 -330.1526 -9.2893751e-08 -9.0063693e-08 9.7385506e-07 -1.1624726e-06 -330.1526 0 662245 -330.1526 -330.1526 9.0872681e-08 8.3254564e-08 7.1644908e-08 1.1771857e-07 -330.1526 0 Loop time of 0.555654 on 1 procs for 726 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 = -330.152325796 -330.152600501 -330.152600501 Force two-norm initial, final = 0.252422 2.00445e-10 Force max component initial, final = 0.232678 1.45943e-10 Final line search alpha, max atom move = 1 1.45943e-10 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46887 | 0.46887 | 0.46887 | 0.0 | 84.38 Neigh | 0.014762 | 0.014762 | 0.014762 | 0.0 | 2.66 Comm | 0.016818 | 0.016818 | 0.016818 | 0.0 | 3.03 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00066447 | 0.00066447 | 0.00066447 | 0.0 | 0.12 Other | | 0.05441 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 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 : 662245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662245 -330.17507 -330.17507 -135.11235 -1.5038164 -88.800416 -315.03283 -330.17507 0 662300 -330.17582 -330.17582 2.3840248 6.0847901 1.9482569 -0.88097258 -330.17582 0 662400 -330.17584 -330.17584 -0.39938347 -0.037367384 -0.86327201 -0.29751103 -330.17584 0 662500 -330.17584 -330.17584 -0.16972143 -0.51359491 -0.08783081 0.09226142 -330.17584 0 662600 -330.17584 -330.17584 -0.01034009 0.064669088 -0.044037507 -0.051651852 -330.17584 0 662700 -330.17584 -330.17584 0.15873244 0.14382732 0.10247697 0.22989305 -330.17584 0 662800 -330.17584 -330.17584 0.094812929 0.11377931 0.25971513 -0.089055652 -330.17584 0 662900 -330.17584 -330.17584 0.072739586 0.13749825 0.09279815 -0.012077647 -330.17584 0 663000 -330.17584 -330.17584 -0.098927476 -0.098153001 -0.11623045 -0.082398981 -330.17584 0 663069 -330.17584 -330.17584 0.00090719058 0.0020299053 0.0017427893 -0.0010511229 -330.17584 0 Loop time of 0.695149 on 1 procs for 824 steps with 116 atoms 87.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.175070028 -330.1758362 -330.1758362 Force two-norm initial, final = 0.421108 3.66421e-06 Force max component initial, final = 0.390538 2.51607e-06 Final line search alpha, max atom move = 1 2.51607e-06 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5778 | 0.5778 | 0.5778 | 0.0 | 83.12 Neigh | 0.023968 | 0.023968 | 0.023968 | 0.0 | 3.45 Comm | 0.031016 | 0.031016 | 0.031016 | 0.0 | 4.46 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.02 Modify | 0.00073862 | 0.00073862 | 0.00073862 | 0.0 | 0.11 Other | | 0.0615 | | | 8.85 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: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 663069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663069 -330.20757 -330.20757 -170.8691 36.329041 -121.02163 -427.91471 -330.20757 0 663100 -330.20892 -330.20892 -4.6786694 29.640881 -60.040078 16.363189 -330.20892 0 663200 -330.20899 -330.20899 1.3752034 1.307167 1.3832669 1.4351764 -330.20899 0 663300 -330.20899 -330.20899 -0.5170501 -0.51789325 0.14904157 -1.1822986 -330.20899 0 663400 -330.20899 -330.20899 -0.16631858 -0.13765059 -0.24914023 -0.11216493 -330.20899 0 663500 -330.20899 -330.20899 0.0095709306 0.21523305 0.025373335 -0.21189359 -330.20899 0 663600 -330.20899 -330.20899 0.0020537267 0.0085811096 -0.0015301099 -0.00088981963 -330.20899 0 663700 -330.20899 -330.20899 4.8973495e-05 1.5351254e-05 -0.00010994993 0.00024151916 -330.20899 0 663800 -330.20899 -330.20899 -4.6343651e-05 -9.6937976e-05 0.00011957673 -0.00016166971 -330.20899 0 663900 -330.20899 -330.20899 9.9814418e-08 3.9899942e-08 2.5786983e-07 1.6734812e-09 -330.20899 0 664000 -330.20899 -330.20899 -6.0402066e-10 -1.1234047e-09 -1.3426078e-09 6.5395051e-10 -330.20899 0 664005 -330.20899 -330.20899 2.4114497e-09 2.954091e-09 4.6210692e-09 -3.4081122e-10 -330.20899 0 Loop time of 0.780846 on 1 procs for 936 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 = -330.207569328 -330.208994791 -330.208994791 Force two-norm initial, final = 0.573425 6.93107e-12 Force max component initial, final = 0.530415 5.7273e-12 Final line search alpha, max atom move = 1 5.7273e-12 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65248 | 0.65248 | 0.65248 | 0.0 | 83.56 Neigh | 0.03574 | 0.03574 | 0.03574 | 0.0 | 4.58 Comm | 0.021772 | 0.021772 | 0.021772 | 0.0 | 2.79 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.02 Modify | 0.00087309 | 0.00087309 | 0.00087309 | 0.0 | 0.11 Other | | 0.0698 | | | 8.94 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: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 Neighbor list builds = 97 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 664005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 664005 -330.2479 -330.2479 -197.14452 80.964087 -148.97265 -523.425 -330.2479 0 664100 -330.25002 -330.25002 -10.818482 -12.356168 -7.5867963 -12.512483 -330.25002 0 664200 -330.25006 -330.25006 -0.46201609 -0.24940108 5.2063317 -6.3429789 -330.25006 0 664300 -330.25006 -330.25006 0.0064741988 0.012227336 0.045916179 -0.038720919 -330.25006 0 664400 -330.25006 -330.25006 -0.0052561965 0.071262869 0.049138812 -0.13617027 -330.25006 0 664500 -330.25006 -330.25006 0.00088103559 0.00059858257 0.0011502232 0.00089430104 -330.25006 0 664595 -330.25006 -330.25006 -4.9941832e-07 -5.2152849e-07 -4.3868104e-07 -5.3804545e-07 -330.25006 0 Loop time of 0.441762 on 1 procs for 590 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 = -330.247899099 -330.250060551 -330.250060551 Force two-norm initial, final = 0.706095 1.12343e-09 Force max component initial, final = 0.648712 6.66905e-10 Final line search alpha, max atom move = 1 6.66905e-10 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36012 | 0.36012 | 0.36012 | 0.0 | 81.52 Neigh | 0.027143 | 0.027143 | 0.027143 | 0.0 | 6.14 Comm | 0.014049 | 0.014049 | 0.014049 | 0.0 | 3.18 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00054574 | 0.00054574 | 0.00054574 | 0.0 | 0.12 Other | | 0.0398 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 Neighbor list builds = 82 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 664595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 664595 -330.29319 -330.29319 -217.08806 116.5 -173.67579 -594.08839 -330.29319 0 664600 -330.29481 -330.29481 -55.510569 -439.76553 528.42717 -255.19335 -330.29481 0 664700 -330.29601 -330.29601 -8.9922332 8.2260859 -24.403321 -10.799464 -330.29601 0 664800 -330.29603 -330.29603 0.36206018 -0.05849024 0.56842756 0.57624321 -330.29603 0 664900 -330.29603 -330.29603 0.28555087 -0.15338993 0.3816309 0.62841163 -330.29603 0 665000 -330.29603 -330.29603 -0.41711756 -0.52820741 -0.52246093 -0.20068433 -330.29603 0 665100 -330.29603 -330.29603 -0.037487422 -0.15397033 -0.064574163 0.10608222 -330.29603 0 665200 -330.29603 -330.29603 -0.017950229 0.010019646 0.053711328 -0.11758166 -330.29603 0 665300 -330.29603 -330.29603 -0.020132147 -0.020854798 -0.019811806 -0.019729836 -330.29603 0 665400 -330.29603 -330.29603 -2.9347924e-05 -2.8351399e-05 -2.564584e-05 -3.4046533e-05 -330.29603 0 665500 -330.29603 -330.29603 -1.3301322e-09 -1.2592561e-08 1.4795505e-09 7.1226142e-09 -330.29603 0 665568 -330.29603 -330.29603 3.6317971e-09 7.8542685e-09 1.1113403e-09 1.9297825e-09 -330.29603 0 Loop time of 0.989336 on 1 procs for 973 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 = -330.29318618 -330.296028148 -330.296028148 Force two-norm initial, final = 0.80722 1.23254e-11 Force max component initial, final = 0.736171 9.72878e-12 Final line search alpha, max atom move = 1 9.72878e-12 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83854 | 0.83854 | 0.83854 | 0.0 | 84.76 Neigh | 0.036771 | 0.036771 | 0.036771 | 0.0 | 3.72 Comm | 0.027183 | 0.027183 | 0.027183 | 0.0 | 2.75 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.02 Modify | 0.00088978 | 0.00088978 | 0.00088978 | 0.0 | 0.09 Other | | 0.08577 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 104 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 665568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 665568 -330.33951 -330.33951 -227.46242 136.03901 -194.84413 -623.58213 -330.33951 0 665600 -330.34251 -330.34251 34.048457 81.993999 -35.334149 55.48552 -330.34251 0 665700 -330.34275 -330.34275 -15.361018 -16.31349 -17.259013 -12.51055 -330.34275 0 665800 -330.34276 -330.34276 0.45392951 1.8209377 0.29658765 -0.75573684 -330.34276 0 665900 -330.34276 -330.34276 -0.81328267 -0.64834423 -0.11719752 -1.6743063 -330.34276 0 666000 -330.34276 -330.34276 0.008565844 -0.091552792 0.047431473 0.069818851 -330.34276 0 666100 -330.34276 -330.34276 0.0017412212 0.0028352482 0.00059548971 0.0017929258 -330.34276 0 666200 -330.34276 -330.34276 0.00024534018 -0.0017538519 0.0010826623 0.0014072102 -330.34276 0 666300 -330.34276 -330.34276 -5.1966038e-07 7.358981e-06 -2.1669618e-05 1.2751656e-05 -330.34276 0 666397 -330.34276 -330.34276 2.8160023e-07 1.7306353e-07 2.1341483e-07 4.5832235e-07 -330.34276 0 Loop time of 1.14545 on 1 procs for 829 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 = -330.339514613 -330.342757788 -330.342757788 Force two-norm initial, final = 0.854587 6.65123e-10 Force max component initial, final = 0.772581 5.67936e-10 Final line search alpha, max atom move = 1 5.67936e-10 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96261 | 0.96261 | 0.96261 | 0.0 | 84.04 Neigh | 0.0645 | 0.0645 | 0.0645 | 0.0 | 5.63 Comm | 0.021835 | 0.021835 | 0.021835 | 0.0 | 1.91 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.01 Modify | 0.00089931 | 0.00089931 | 0.00089931 | 0.0 | 0.08 Other | | 0.09544 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 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 : 666397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 666397 -330.3815 -330.3815 -218.35466 143.17384 -208.74665 -589.49117 -330.3815 0 666400 -330.38187 -330.38187 196.63085 -45.019863 274.68166 360.23076 -330.38187 0 666500 -330.38454 -330.38454 -11.011835 -6.9517773 -16.997129 -9.0865974 -330.38454 0 666600 -330.38457 -330.38457 -0.53365235 -0.77586848 -0.055228126 -0.76986046 -330.38457 0 666700 -330.38458 -330.38458 0.016050485 -0.1170391 0.098155539 0.067035012 -330.38458 0 666800 -330.38458 -330.38458 0.00067198425 0.00016315975 0.0004604698 0.0013923232 -330.38458 0 666896 -330.38458 -330.38458 4.0235838e-08 9.3296658e-07 4.9118153e-07 -1.3034406e-06 -330.38458 0 Loop time of 0.392979 on 1 procs for 499 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.381497337 -330.384575224 -330.384575224 Force two-norm initial, final = 0.821133 2.14341e-09 Force max component initial, final = 0.730209 1.61488e-09 Final line search alpha, max atom move = 1 1.61488e-09 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31414 | 0.31414 | 0.31414 | 0.0 | 79.94 Neigh | 0.029877 | 0.029877 | 0.029877 | 0.0 | 7.60 Comm | 0.01284 | 0.01284 | 0.01284 | 0.0 | 3.27 Output | 7.9632e-05 | 7.9632e-05 | 7.9632e-05 | 0.0 | 0.02 Modify | 0.0004487 | 0.0004487 | 0.0004487 | 0.0 | 0.11 Other | | 0.03559 | | | 9.06 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: 14775 ave 14775 max 14775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14775 Ave neighs/atom = 127.371 Neighbor list builds = 82 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 666896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 666896 -330.41197 -330.41197 -177.79071 143.04251 -208.77065 -467.64399 -330.41197 0 666900 -330.41239 -330.41239 -308.89786 -594.27072 -52.062411 -280.36044 -330.41239 0 667000 -330.41409 -330.41409 -5.7839386 -8.200488 -8.4860162 -0.66531148 -330.41409 0 667100 -330.41412 -330.41412 -1.2611474 0.23176291 -0.52434394 -3.4908612 -330.41412 0 667200 -330.41412 -330.41412 -1.1107798 -1.8200292 -0.33706495 -1.1752453 -330.41412 0 667300 -330.41413 -330.41413 0.067235523 0.030931482 0.054836517 0.11593857 -330.41413 0 667400 -330.41413 -330.41413 0.0041659196 0.0046578804 -0.001116615 0.0089564934 -330.41413 0 667500 -330.41413 -330.41413 0.006354308 0.012268726 0.007875754 -0.0010815558 -330.41413 0 667600 -330.41413 -330.41413 2.725282e-06 0.00084762653 -0.00068061353 -0.00015883715 -330.41413 0 667620 -330.41413 -330.41413 6.2942229e-05 3.897718e-05 3.8662792e-05 0.00011118671 -330.41413 0 Loop time of 0.6568 on 1 procs for 724 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 = -330.411966478 -330.414125584 -330.414125584 Force two-norm initial, final = 0.679798 2.65858e-07 Force max component initial, final = 0.57917 1.37724e-07 Final line search alpha, max atom move = 1 1.37724e-07 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53472 | 0.53472 | 0.53472 | 0.0 | 81.41 Neigh | 0.038359 | 0.038359 | 0.038359 | 0.0 | 5.84 Comm | 0.017751 | 0.017751 | 0.017751 | 0.0 | 2.70 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.02 Modify | 0.00068235 | 0.00068235 | 0.00068235 | 0.0 | 0.10 Other | | 0.06514 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 108 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 667620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667620 -330.42279 -330.42279 -89.892694 142.95407 -185.64281 -226.98934 -330.42279 0 667700 -330.4235 -330.4235 5.3480086 11.211067 3.4320753 1.4008833 -330.4235 0 667800 -330.42351 -330.42351 0.67731189 0.74210031 0.64649864 0.64333673 -330.42351 0 667900 -330.42351 -330.42351 -0.062554385 -0.010210863 0.0074345628 -0.18488685 -330.42351 0 668000 -330.42351 -330.42351 0.0067735198 0.00087692752 0.0039097303 0.015533902 -330.42351 0 668100 -330.42351 -330.42351 -0.0068917464 -0.0081436479 -0.0098926294 -0.0026389619 -330.42351 0 668200 -330.42351 -330.42351 -3.4701202e-06 1.2405248e-05 4.8385867e-07 -2.3299467e-05 -330.42351 0 668300 -330.42351 -330.42351 1.1443909e-07 1.1777211e-07 1.1718675e-07 1.0835839e-07 -330.42351 0 668400 -330.42351 -330.42351 -3.5194554e-08 -1.0755461e-07 -3.2489133e-08 3.446008e-08 -330.42351 0 668449 -330.42351 -330.42351 -5.7288475e-10 2.9283923e-09 -2.7830789e-09 -1.8639676e-09 -330.42351 0 Loop time of 0.83204 on 1 procs for 829 steps with 116 atoms 71.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.422790291 -330.423511349 -330.423511349 Force two-norm initial, final = 0.414354 6.87649e-12 Force max component initial, final = 0.28108 3.62489e-12 Final line search alpha, max atom move = 1 3.62489e-12 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71354 | 0.71354 | 0.71354 | 0.0 | 85.76 Neigh | 0.017553 | 0.017553 | 0.017553 | 0.0 | 2.11 Comm | 0.018743 | 0.018743 | 0.018743 | 0.0 | 2.25 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.02 Modify | 0.0006876 | 0.0006876 | 0.0006876 | 0.0 | 0.08 Other | | 0.08137 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14769 ave 14769 max 14769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14769 Ave neighs/atom = 127.319 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 : 668449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668449 -330.40702 -330.40702 81.050289 175.65523 -135.44208 202.93772 -330.40702 0 668500 -330.4076 -330.4076 12.229372 30.613623 0.41396867 5.6605255 -330.4076 0 668600 -330.40762 -330.40762 3.0016662 2.2112067 4.5834819 2.21031 -330.40762 0 668700 -330.40762 -330.40762 0.81561615 1.8141085 -0.0055041078 0.63824406 -330.40762 0 668800 -330.40763 -330.40763 1.1125069 1.3182934 0.88248076 1.1367465 -330.40763 0 668900 -330.40763 -330.40763 0.11279286 0.92761558 0.48402601 -1.073263 -330.40763 0 669000 -330.40763 -330.40763 -0.074527318 -0.29958923 -0.048302488 0.12430976 -330.40763 0 669100 -330.40763 -330.40763 -0.01221556 -0.00036644568 -0.023528446 -0.012751789 -330.40763 0 669200 -330.40763 -330.40763 -6.5347749e-06 -0.0002042729 -0.00022481162 0.0004094802 -330.40763 0 669300 -330.40763 -330.40763 -6.9176584e-07 -3.5131578e-06 -4.9272885e-06 6.3651488e-06 -330.40763 0 669400 -330.40763 -330.40763 -9.4346849e-09 -9.7046045e-09 -1.3546827e-08 -5.0526231e-09 -330.40763 0 Loop time of 0.697272 on 1 procs for 951 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.407024872 -330.407627699 -330.407627699 Force two-norm initial, final = 0.382801 2.56388e-11 Force max component initial, final = 0.251275 1.67783e-11 Final line search alpha, max atom move = 1 1.67783e-11 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58245 | 0.58245 | 0.58245 | 0.0 | 83.53 Neigh | 0.025379 | 0.025379 | 0.025379 | 0.0 | 3.64 Comm | 0.021449 | 0.021449 | 0.021449 | 0.0 | 3.08 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.03 Modify | 0.00083375 | 0.00083375 | 0.00083375 | 0.0 | 0.12 Other | | 0.06698 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 669400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 669400 -330.36076 -330.36076 311.09532 237.06114 -79.172444 775.39726 -330.36076 0 669500 -330.36534 -330.36534 11.828835 1.9043269 20.678539 12.90364 -330.36534 0 669600 -330.36535 -330.36535 -0.55691991 -1.2145399 -0.027370947 -0.42884886 -330.36535 0 669700 -330.36535 -330.36535 -0.3860895 -0.76344268 0.20504007 -0.59986589 -330.36535 0 669800 -330.36535 -330.36535 0.21123998 -0.10802235 0.39685341 0.34488888 -330.36535 0 669900 -330.36535 -330.36535 -0.11403696 -0.16605846 -0.12428191 -0.051770524 -330.36535 0 670000 -330.36535 -330.36535 -0.023397636 0.21404574 0.022733954 -0.3069726 -330.36535 0 670100 -330.36535 -330.36535 0.11074407 0.29398277 0.0092608016 0.028988634 -330.36535 0 670200 -330.36535 -330.36535 0.0051355102 0.0061820913 -0.067023271 0.076247711 -330.36535 0 670222 -330.36535 -330.36535 0.00051967109 -0.013330985 0.021791376 -0.0069013778 -330.36535 0 Loop time of 0.697779 on 1 procs for 822 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 = -330.360760844 -330.365346745 -330.365346745 Force two-norm initial, final = 1.04529 3.63307e-05 Force max component initial, final = 0.960152 2.69951e-05 Final line search alpha, max atom move = 1 2.69951e-05 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5729 | 0.5729 | 0.5729 | 0.0 | 82.10 Neigh | 0.028574 | 0.028574 | 0.028574 | 0.0 | 4.10 Comm | 0.019566 | 0.019566 | 0.019566 | 0.0 | 2.80 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00077724 | 0.00077724 | 0.00077724 | 0.0 | 0.11 Other | | 0.07581 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14763 ave 14763 max 14763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14763 Ave neighs/atom = 127.267 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 : 670222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670222 -330.292 -330.292 430.37919 210.20531 -30.396105 1111.3284 -330.292 0 670300 -330.30054 -330.30054 -28.905495 -39.282263 -34.809261 -12.624959 -330.30054 0 670400 -330.30061 -330.30061 0.76068142 -0.49094464 -1.0693296 3.8423184 -330.30061 0 670500 -330.30061 -330.30061 -0.0668308 0.23340779 -0.87587013 0.44196994 -330.30061 0 670600 -330.30061 -330.30061 0.050938014 0.057530984 0.024289358 0.0709937 -330.30061 0 670700 -330.30061 -330.30061 -1.582111e-05 -9.5507692e-06 -2.1229469e-05 -1.6683092e-05 -330.30061 0 670800 -330.30061 -330.30061 5.5736164e-07 8.3525873e-07 2.4766616e-07 5.8916003e-07 -330.30061 0 670851 -330.30061 -330.30061 -1.7584798e-09 5.0578258e-09 -3.4873821e-09 -6.845883e-09 -330.30061 0 Loop time of 0.6616 on 1 procs for 629 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 = -330.292003961 -330.30061431 -330.30061431 Force two-norm initial, final = 1.45485 2.33171e-11 Force max component initial, final = 1.37644 8.47698e-12 Final line search alpha, max atom move = 1 8.47698e-12 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54245 | 0.54245 | 0.54245 | 0.0 | 81.99 Neigh | 0.034297 | 0.034297 | 0.034297 | 0.0 | 5.18 Comm | 0.02718 | 0.02718 | 0.02718 | 0.0 | 4.11 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00051117 | 0.00051117 | 0.00051117 | 0.0 | 0.08 Other | | 0.05706 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3426 ave 3426 max 3426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 Neighbor list builds = 97 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 : 670851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670851 -330.21038 -330.21038 474.71979 142.96542 7.4983042 1273.6956 -330.21038 0 670900 -330.22101 -330.22101 57.123892 62.649031 55.239278 53.483368 -330.22101 0 671000 -330.22118 -330.22118 0.26640473 3.466554 3.3736605 -6.0410003 -330.22118 0 671100 -330.22119 -330.22119 -1.5584443 3.9203944 -8.7150531 0.11932591 -330.22119 0 671200 -330.22119 -330.22119 0.83284219 1.0996973 0.32349749 1.0753318 -330.22119 0 671300 -330.22119 -330.22119 -0.13018993 -0.1291344 0.058957841 -0.32039323 -330.22119 0 671400 -330.22119 -330.22119 -0.0011987824 0.0013541463 -0.0023205899 -0.0026299036 -330.22119 0 671497 -330.22119 -330.22119 0.00026781838 0.00039458653 -0.00018958004 0.00059844866 -330.22119 0 Loop time of 0.505276 on 1 procs for 646 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 = -330.210377909 -330.221193844 -330.221193844 Force two-norm initial, final = 1.6496 1.1982e-06 Force max component initial, final = 1.57802 7.4125e-07 Final line search alpha, max atom move = 1 7.4125e-07 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39986 | 0.39986 | 0.39986 | 0.0 | 79.14 Neigh | 0.043989 | 0.043989 | 0.043989 | 0.0 | 8.71 Comm | 0.016495 | 0.016495 | 0.016495 | 0.0 | 3.26 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.0005486 | 0.0005486 | 0.0005486 | 0.0 | 0.11 Other | | 0.04427 | | | 8.76 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: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 134 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 : 671497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671497 -330.12327 -330.12327 476.96269 69.630513 30.228738 1331.0288 -330.12327 0 671500 -330.12489 -330.12489 693.4009 567.93563 531.07437 981.19271 -330.12489 0 671600 -330.13467 -330.13467 0.66989458 -4.660939 8.629415 -1.9587923 -330.13467 0 671700 -330.13468 -330.13468 1.2881887 0.83648462 1.6172902 1.4107912 -330.13468 0 671800 -330.13468 -330.13468 1.4882868 1.1834271 1.953433 1.3280003 -330.13468 0 671900 -330.13468 -330.13468 -1.9309618e-05 0.00054681254 0.000521561 -0.0011263024 -330.13468 0 672000 -330.13468 -330.13468 -3.7365197e-06 -5.0808737e-06 -2.9232249e-06 -3.2054605e-06 -330.13468 0 672100 -330.13468 -330.13468 -1.4964819e-08 -3.9932488e-09 -2.1123982e-08 -1.9777224e-08 -330.13468 0 672139 -330.13468 -330.13468 4.1698332e-09 1.6722375e-08 -1.048205e-08 6.2691746e-09 -330.13468 0 Loop time of 0.473285 on 1 procs for 642 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.123271431 -330.134684355 -330.134684355 Force two-norm initial, final = 1.71587 2.90337e-11 Force max component initial, final = 1.6496 2.07368e-11 Final line search alpha, max atom move = 1 2.07368e-11 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38556 | 0.38556 | 0.38556 | 0.0 | 81.46 Neigh | 0.029067 | 0.029067 | 0.029067 | 0.0 | 6.14 Comm | 0.015126 | 0.015126 | 0.015126 | 0.0 | 3.20 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.03 Modify | 0.00055885 | 0.00055885 | 0.00055885 | 0.0 | 0.12 Other | | 0.04285 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 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 : 672139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 672139 -330.03643 -330.03643 458.68383 12.23031 43.004978 1320.8162 -330.03643 0 672200 -330.04716 -330.04716 -11.431127 -1.7023047 -7.7888208 -24.802254 -330.04716 0 672300 -330.04731 -330.04731 3.3537031 3.6500939 6.9334225 -0.52240712 -330.04731 0 672400 -330.04732 -330.04732 -0.28023446 -3.0309138 1.6551845 0.53502598 -330.04732 0 672500 -330.04732 -330.04732 0.27761941 0.41727996 0.42639541 -0.010817136 -330.04732 0 672600 -330.04732 -330.04732 -0.041743995 -0.10209026 0.043578019 -0.066719743 -330.04732 0 672700 -330.04732 -330.04732 -0.17509968 -0.19865524 -0.043417778 -0.28322602 -330.04732 0 672800 -330.04732 -330.04732 -0.1075252 0.1999082 -0.12313095 -0.39935285 -330.04732 0 672900 -330.04732 -330.04732 -0.029818086 -0.014619096 -0.035954335 -0.038880828 -330.04732 0 673000 -330.04732 -330.04732 -0.00026780554 -0.00022865961 -0.00027441694 -0.00030034006 -330.04732 0 673100 -330.04732 -330.04732 -2.4123656e-06 -2.6043565e-06 -2.0105664e-06 -2.622174e-06 -330.04732 0 673200 -330.04732 -330.04732 3.2228288e-08 3.5426687e-07 -2.6968081e-07 1.2098807e-08 -330.04732 0 673300 -330.04732 -330.04732 -1.1876944e-08 -1.2907157e-08 -1.0806857e-08 -1.1916818e-08 -330.04732 0 673336 -330.04732 -330.04732 6.6860868e-10 -9.3913967e-10 -5.494392e-09 8.4393577e-09 -330.04732 0 Loop time of 1.05096 on 1 procs for 1197 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 = -330.036428225 -330.047317897 -330.047317897 Force two-norm initial, final = 1.69987 1.52202e-11 Force max component initial, final = 1.6375 1.04605e-11 Final line search alpha, max atom move = 1 1.04605e-11 Iterations, force evaluations = 1197 2394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84724 | 0.84724 | 0.84724 | 0.0 | 80.62 Neigh | 0.091955 | 0.091955 | 0.091955 | 0.0 | 8.75 Comm | 0.027841 | 0.027841 | 0.027841 | 0.0 | 2.65 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.02 Modify | 0.0011785 | 0.0011785 | 0.0011785 | 0.0 | 0.11 Other | | 0.0825 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 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 : 673336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673336 -329.95438 -329.95438 432.06563 -17.703702 51.448407 1262.4522 -329.95438 0 673400 -329.96393 -329.96393 -15.469395 -51.467757 -16.198644 21.258216 -329.96393 0 673500 -329.96405 -329.96405 -0.17183345 -0.38051567 -1.173699 1.0387143 -329.96405 0 673600 -329.96405 -329.96405 -0.35278668 -1.3487396 0.61398793 -0.32360831 -329.96405 0 673700 -329.96405 -329.96405 0.17620118 -0.0067134391 0.21704009 0.31827689 -329.96405 0 673800 -329.96405 -329.96405 0.0010517684 0.016389289 -0.013910646 0.00067666223 -329.96405 0 673900 -329.96405 -329.96405 0.00082365133 0.00072952352 0.00011518848 0.001626242 -329.96405 0 674000 -329.96405 -329.96405 7.5081842e-05 5.820418e-05 9.5980943e-05 7.1060404e-05 -329.96405 0 674100 -329.96405 -329.96405 1.8891382e-09 2.5487806e-07 -1.8519694e-07 -6.4013715e-08 -329.96405 0 674200 -329.96405 -329.96405 -1.5369844e-08 -1.942678e-08 -2.1151499e-08 -5.5312532e-09 -329.96405 0 674220 -329.96405 -329.96405 4.3878543e-09 1.4087807e-09 9.0752194e-09 2.6795627e-09 -329.96405 0 Loop time of 0.68304 on 1 procs for 884 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 = -329.954380899 -329.964046272 -329.964046272 Force two-norm initial, final = 1.62393 1.8086e-11 Force max component initial, final = 1.56568 1.12584e-11 Final line search alpha, max atom move = 1 1.12584e-11 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56085 | 0.56085 | 0.56085 | 0.0 | 82.11 Neigh | 0.034699 | 0.034699 | 0.034699 | 0.0 | 5.08 Comm | 0.021669 | 0.021669 | 0.021669 | 0.0 | 3.17 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.03 Modify | 0.00082088 | 0.00082088 | 0.00082088 | 0.0 | 0.12 Other | | 0.06483 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 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 : 674220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674220 -329.94207 -329.94207 103.45309 36.756658 -40.482325 314.08495 -329.94207 0 674300 -329.94266 -329.94266 -13.185933 -16.30224 -13.017959 -10.237601 -329.94266 0 674400 -329.94266 -329.94266 0.19543728 0.58167701 0.50502124 -0.5003864 -329.94266 0 674500 -329.94266 -329.94266 0.039939095 -0.28570574 0.34258258 0.062940439 -329.94266 0 674600 -329.94266 -329.94266 0.22737655 0.28034194 0.046579265 0.35520844 -329.94266 0 674700 -329.94266 -329.94266 0.0044375988 0.020691072 -0.022697615 0.01531934 -329.94266 0 674706 -329.94266 -329.94266 8.4120789e-05 -0.0035118472 -0.0097662961 0.013530506 -329.94266 0 Loop time of 0.343038 on 1 procs for 486 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.942071154 -329.942663965 -329.942663965 Force two-norm initial, final = 0.407969 3.09509e-05 Force max component initial, final = 0.389659 1.67852e-05 Final line search alpha, max atom move = 1 1.67852e-05 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28146 | 0.28146 | 0.28146 | 0.0 | 82.05 Neigh | 0.019199 | 0.019199 | 0.019199 | 0.0 | 5.60 Comm | 0.010795 | 0.010795 | 0.010795 | 0.0 | 3.15 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.04 Modify | 0.00042844 | 0.00042844 | 0.00042844 | 0.0 | 0.12 Other | | 0.03103 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 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 : 674706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674706 -329.85847 -329.85847 404.12115 -21.283527 52.964659 1180.6823 -329.85847 0 674800 -329.8666 -329.8666 20.735579 25.049695 29.588206 7.5688373 -329.8666 0 674900 -329.86664 -329.86664 0.24407321 1.4704483 -0.048599122 -0.68962956 -329.86664 0 675000 -329.86664 -329.86664 -1.4914901 1.1829818 -3.2915129 -2.3659393 -329.86664 0 675100 -329.86664 -329.86664 -0.0042152841 0.0092250935 -0.013814598 -0.0080563484 -329.86664 0 675173 -329.86664 -329.86664 0.0018051625 0.0087389318 0.0009641786 -0.004287623 -329.86664 0 Loop time of 0.370571 on 1 procs for 467 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.858466611 -329.866636209 -329.866636209 Force two-norm initial, final = 1.5177 1.96783e-05 Force max component initial, final = 1.4649 1.08482e-05 Final line search alpha, max atom move = 1 1.08482e-05 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29727 | 0.29727 | 0.29727 | 0.0 | 80.22 Neigh | 0.027074 | 0.027074 | 0.027074 | 0.0 | 7.31 Comm | 0.011842 | 0.011842 | 0.011842 | 0.0 | 3.20 Output | 6.8665e-05 | 6.8665e-05 | 6.8665e-05 | 0.0 | 0.02 Modify | 0.00043058 | 0.00043058 | 0.00043058 | 0.0 | 0.12 Other | | 0.03388 | | | 9.14 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: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 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 : 675173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675173 -329.79435 -329.79435 345.90367 -41.751921 44.845877 1034.617 -329.79435 0 675200 -329.80019 -329.80019 46.375554 77.607882 9.4408595 52.07792 -329.80019 0 675300 -329.80052 -329.80052 -2.1581288 -1.5328967 -2.0386524 -2.9028374 -329.80052 0 675400 -329.80052 -329.80052 -0.7548357 -1.4494763 -0.63858693 -0.17644384 -329.80052 0 675500 -329.80052 -329.80052 -0.18555601 0.038574743 -0.38407156 -0.21117121 -329.80052 0 675600 -329.80052 -329.80052 0.14253632 0.11608336 0.13883726 0.17268835 -329.80052 0 675700 -329.80052 -329.80052 -0.0071857186 0.0099122487 -0.01281733 -0.018652074 -329.80052 0 675800 -329.80052 -329.80052 -3.4216369e-05 -7.3453992e-05 -6.0269371e-05 3.1074254e-05 -329.80052 0 675900 -329.80052 -329.80052 -3.2647185e-06 9.4844522e-07 6.5653664e-07 -1.1399137e-05 -329.80052 0 675977 -329.80052 -329.80052 -8.3616631e-10 -7.4117523e-11 -1.0833197e-09 -1.3510617e-09 -329.80052 0 Loop time of 0.60856 on 1 procs for 804 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 = -329.794354617 -329.800523414 -329.800523414 Force two-norm initial, final = 1.33006 3.31445e-12 Force max component initial, final = 1.2841 1.67666e-12 Final line search alpha, max atom move = 1 1.67666e-12 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51133 | 0.51133 | 0.51133 | 0.0 | 84.02 Neigh | 0.021291 | 0.021291 | 0.021291 | 0.0 | 3.50 Comm | 0.022197 | 0.022197 | 0.022197 | 0.0 | 3.65 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00066209 | 0.00066209 | 0.00066209 | 0.0 | 0.11 Other | | 0.05294 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 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 : 675977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675977 -329.74026 -329.74026 279.26269 -60.426073 29.798522 868.41563 -329.74026 0 676000 -329.74431 -329.74431 -107.21425 -77.381504 -65.73518 -178.52607 -329.74431 0 676100 -329.74456 -329.74456 2.4253259 3.187469 1.5318333 2.5566755 -329.74456 0 676200 -329.74456 -329.74456 0.42099319 -0.045760694 0.0017537893 1.3069865 -329.74456 0 676300 -329.74456 -329.74456 0.30096072 -0.34871467 0.627867 0.62372982 -329.74456 0 676400 -329.74456 -329.74456 -0.044779211 0.17435866 0.069894619 -0.37859092 -329.74456 0 676500 -329.74456 -329.74456 0.14204839 0.075351074 0.20186385 0.14893025 -329.74456 0 676600 -329.74456 -329.74456 -0.0081751448 -0.0058445583 -0.04580075 0.027119874 -329.74456 0 676601 -329.74456 -329.74456 -0.002821997 -0.016511367 0.022473666 -0.01442829 -329.74456 0 Loop time of 0.466855 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 = -329.740262054 -329.744564961 -329.744564961 Force two-norm initial, final = 1.1174 5.94599e-05 Force max component initial, final = 1.07814 2.79068e-05 Final line search alpha, max atom move = 1 2.79068e-05 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38495 | 0.38495 | 0.38495 | 0.0 | 82.46 Neigh | 0.023384 | 0.023384 | 0.023384 | 0.0 | 5.01 Comm | 0.014489 | 0.014489 | 0.014489 | 0.0 | 3.10 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.03 Modify | 0.00057602 | 0.00057602 | 0.00057602 | 0.0 | 0.12 Other | | 0.04334 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 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 : 676601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676601 -329.69587 -329.69587 215.7429 -64.245186 15.124755 696.34912 -329.69587 0 676700 -329.69863 -329.69863 3.8445034 -7.6148815 4.8773515 14.27104 -329.69863 0 676800 -329.69863 -329.69863 0.44798408 -0.17755143 1.4122559 0.10924781 -329.69863 0 676900 -329.69863 -329.69863 0.22406576 -0.19011865 1.1434599 -0.28114394 -329.69863 0 677000 -329.69863 -329.69863 -0.0080215911 0.011738184 -0.0053555015 -0.030447456 -329.69863 0 677100 -329.69863 -329.69863 -3.0625064e-05 0.0036383099 -0.012841394 0.0091112086 -329.69863 0 677200 -329.69863 -329.69863 5.04747e-05 6.6929039e-05 -0.00035437652 0.00043887158 -329.69863 0 677300 -329.69863 -329.69863 1.1628053e-05 1.3075207e-05 -6.948283e-06 2.8757236e-05 -329.69863 0 677313 -329.69863 -329.69863 -2.0255705e-07 -2.498152e-07 -1.2480761e-07 -2.3304833e-07 -329.69863 0 Loop time of 0.868175 on 1 procs for 712 steps with 116 atoms 61.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.695874059 -329.69863462 -329.69863462 Force two-norm initial, final = 0.897172 1.93833e-08 Force max component initial, final = 0.86472 4.65558e-09 Final line search alpha, max atom move = 1 4.65558e-09 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74993 | 0.74993 | 0.74993 | 0.0 | 86.38 Neigh | 0.02324 | 0.02324 | 0.02324 | 0.0 | 2.68 Comm | 0.032355 | 0.032355 | 0.032355 | 0.0 | 3.73 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.00066376 | 0.00066376 | 0.00066376 | 0.0 | 0.08 Other | | 0.06185 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14657 ave 14657 max 14657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14657 Ave neighs/atom = 126.353 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 : 677313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677313 -329.66123 -329.66123 161.89367 -45.999234 4.5950585 527.0852 -329.66123 0 677400 -329.66281 -329.66281 4.5072407 -1.960151 16.130388 -0.64851469 -329.66281 0 677500 -329.66282 -329.66282 -0.65816742 -0.48329697 -1.211358 -0.27984725 -329.66282 0 677600 -329.66282 -329.66282 -1.0521538 -0.64137629 -1.1710525 -1.3440326 -329.66282 0 677700 -329.66282 -329.66282 0.13794032 0.25038492 -0.053869106 0.21730514 -329.66282 0 677800 -329.66282 -329.66282 -0.0012845788 -0.0020610404 0.0081527376 -0.0099454337 -329.66282 0 677900 -329.66282 -329.66282 0.00029231799 0.00029515864 0.00033690954 0.00024488578 -329.66282 0 678000 -329.66282 -329.66282 -1.9413302e-06 -8.5994714e-06 -6.2041283e-06 8.9796093e-06 -329.66282 0 678100 -329.66282 -329.66282 -8.3626384e-08 -2.0516077e-07 1.2846109e-08 -5.8564496e-08 -329.66282 0 678126 -329.66282 -329.66282 -4.1588005e-08 -6.1971449e-08 -5.0679519e-08 -1.2113046e-08 -329.66282 0 Loop time of 0.638222 on 1 procs for 813 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 = -329.661226552 -329.662817195 -329.662817195 Force two-norm initial, final = 0.678767 1.00744e-10 Force max component initial, final = 0.654651 7.69858e-11 Final line search alpha, max atom move = 1 7.69858e-11 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53351 | 0.53351 | 0.53351 | 0.0 | 83.59 Neigh | 0.022272 | 0.022272 | 0.022272 | 0.0 | 3.49 Comm | 0.020467 | 0.020467 | 0.020467 | 0.0 | 3.21 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00076652 | 0.00076652 | 0.00076652 | 0.0 | 0.12 Other | | 0.06106 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14665 ave 14665 max 14665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14665 Ave neighs/atom = 126.422 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 : 678126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678126 -329.63684 -329.63684 116.17918 -12.666578 -1.0340701 362.23818 -329.63684 0 678200 -329.63759 -329.63759 -2.8600808 -2.1595213 -4.8435951 -1.5771261 -329.63759 0 678300 -329.6376 -329.6376 0.47469397 0.95257112 0.11039371 0.36111708 -329.6376 0 678400 -329.6376 -329.6376 0.13128354 -0.025339023 0.45030926 -0.03111963 -329.6376 0 678500 -329.6376 -329.6376 -0.0028710146 0.019525125 -0.037617795 0.0094796256 -329.6376 0 678600 -329.6376 -329.6376 0.0042074461 0.0036211711 0.0044924434 0.0045087238 -329.6376 0 678700 -329.6376 -329.6376 -5.5442984e-05 -5.4226444e-05 -7.7467939e-05 -3.463457e-05 -329.6376 0 678800 -329.6376 -329.6376 1.2768305e-07 -1.7387987e-07 4.0798617e-07 1.4894285e-07 -329.6376 0 678802 -329.6376 -329.6376 -1.4588709e-07 1.3806469e-08 -3.3076234e-07 -1.2070541e-07 -329.6376 0 Loop time of 0.527207 on 1 procs for 676 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.636838681 -329.63760397 -329.63760397 Force two-norm initial, final = 0.465286 5.70256e-10 Force max component initial, final = 0.449971 4.10919e-10 Final line search alpha, max atom move = 1 4.10919e-10 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44327 | 0.44327 | 0.44327 | 0.0 | 84.08 Neigh | 0.016681 | 0.016681 | 0.016681 | 0.0 | 3.16 Comm | 0.015893 | 0.015893 | 0.015893 | 0.0 | 3.01 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.03 Modify | 0.00064611 | 0.00064611 | 0.00064611 | 0.0 | 0.12 Other | | 0.05055 | | | 9.59 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: 14663 ave 14663 max 14663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14663 Ave neighs/atom = 126.405 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 : 678802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678802 -329.62348 -329.62348 68.089804 10.346965 -2.5571834 196.47963 -329.62348 0 678900 -329.62372 -329.62372 5.049108 4.2051621 2.7961656 8.1459964 -329.62372 0 679000 -329.62372 -329.62372 -0.24038328 0.20559244 -0.445779 -0.48096327 -329.62372 0 679084 -329.62372 -329.62372 -0.014550231 -0.019743145 -0.0035416146 -0.020365933 -329.62372 0 Loop time of 0.216987 on 1 procs for 282 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.623477245 -329.623716176 -329.623716176 Force two-norm initial, final = 0.25301 3.83155e-05 Force max component initial, final = 0.244092 2.53009e-05 Final line search alpha, max atom move = 1 2.53009e-05 Iterations, force evaluations = 282 564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17889 | 0.17889 | 0.17889 | 0.0 | 82.44 Neigh | 0.010473 | 0.010473 | 0.010473 | 0.0 | 4.83 Comm | 0.0067143 | 0.0067143 | 0.0067143 | 0.0 | 3.09 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.02 Modify | 0.00025439 | 0.00025439 | 0.00025439 | 0.0 | 0.12 Other | | 0.02062 | | | 9.50 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: 14659 ave 14659 max 14659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14659 Ave neighs/atom = 126.371 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 : 679084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679084 -329.62164 -329.62164 9.4866037 3.8019909 -1.4382983 26.096119 -329.62164 0 679100 -329.62166 -329.62166 -5.5283529 -0.46456977 -17.384117 1.2636279 -329.62166 0 679200 -329.62166 -329.62166 -0.12321858 -0.60907107 0.41048396 -0.17106863 -329.62166 0 679300 -329.62166 -329.62166 -0.015328703 -0.025367728 -0.030425652 0.0098072725 -329.62166 0 679341 -329.62166 -329.62166 0.050678995 0.055971063 0.063842735 0.032223186 -329.62166 0 Loop time of 0.183822 on 1 procs for 257 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.621643059 -329.621660789 -329.621660789 Force two-norm initial, final = 0.0373178 0.000114643 Force max component initial, final = 0.0324219 7.93194e-05 Final line search alpha, max atom move = 1 7.93194e-05 Iterations, force evaluations = 257 514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15556 | 0.15556 | 0.15556 | 0.0 | 84.62 Neigh | 0.005455 | 0.005455 | 0.005455 | 0.0 | 2.97 Comm | 0.0055411 | 0.0055411 | 0.0055411 | 0.0 | 3.01 Output | 5.4359e-05 | 5.4359e-05 | 5.4359e-05 | 0.0 | 0.03 Modify | 0.00024366 | 0.00024366 | 0.00024366 | 0.0 | 0.13 Other | | 0.01697 | | | 9.23 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: 14659 ave 14659 max 14659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14659 Ave neighs/atom = 126.371 Neighbor list builds = 16 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 : 679341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679341 -329.63138 -329.63138 -50.10257 -10.097412 0.445497 -140.65579 -329.63138 0 679400 -329.63151 -329.63151 -1.36171 -3.2841292 -1.2975269 0.49652598 -329.63151 0 679500 -329.63151 -329.63151 -0.020998009 -0.58717029 0.47505904 0.049117224 -329.63151 0 679600 -329.63151 -329.63151 -0.32679058 -0.4112003 -0.081391737 -0.48777972 -329.63151 0 679700 -329.63151 -329.63151 -0.17551362 -0.17610788 -0.1613051 -0.18912789 -329.63151 0 679800 -329.63151 -329.63151 0.00098747487 -0.00019166549 -0.0016401594 0.0047942494 -329.63151 0 679900 -329.63151 -329.63151 0.00036176421 0.0016134185 0.0017437461 -0.002271872 -329.63151 0 680000 -329.63151 -329.63151 -0.00043495361 -0.0016747499 0.00017178048 0.00019810862 -329.63151 0 680100 -329.63151 -329.63151 -2.0282726e-05 -5.8022854e-05 -5.7158856e-05 5.4333533e-05 -329.63151 0 680160 -329.63151 -329.63151 1.2383323e-08 9.780375e-09 8.0704989e-09 1.9299097e-08 -329.63151 0 Loop time of 0.59122 on 1 procs for 819 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.631383241 -329.631513169 -329.631513169 Force two-norm initial, final = 0.181409 3.73003e-11 Force max component initial, final = 0.174753 2.39775e-11 Final line search alpha, max atom move = 1 2.39775e-11 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50875 | 0.50875 | 0.50875 | 0.0 | 86.05 Neigh | 0.008528 | 0.008528 | 0.008528 | 0.0 | 1.44 Comm | 0.017496 | 0.017496 | 0.017496 | 0.0 | 2.96 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.02 Modify | 0.00071335 | 0.00071335 | 0.00071335 | 0.0 | 0.12 Other | | 0.0556 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14675 ave 14675 max 14675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14675 Ave neighs/atom = 126.509 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 : 680160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680160 -329.65237 -329.65237 -97.137688 1.660269 0.83006147 -293.90339 -329.65237 0 680200 -329.65289 -329.65289 -5.4097519 -6.5733235 -4.4726035 -5.1833288 -329.65289 0 680300 -329.65291 -329.65291 1.3265543 1.0115825 2.290602 0.67747834 -329.65291 0 680400 -329.65291 -329.65291 0.80963788 1.3897737 0.34032537 0.69881452 -329.65291 0 680500 -329.65291 -329.65291 0.13560145 0.39266859 0.013085416 0.0010503509 -329.65291 0 680600 -329.65291 -329.65291 0.032250373 0.058039688 0.035787279 0.0029241526 -329.65291 0 680700 -329.65291 -329.65291 0.029292893 0.023593388 0.053856632 0.01042866 -329.65291 0 680800 -329.65291 -329.65291 0.010550866 0.017521614 0.0086378752 0.0054931076 -329.65291 0 680900 -329.65291 -329.65291 6.714197e-05 1.7149277e-05 9.9634674e-05 8.464196e-05 -329.65291 0 681000 -329.65291 -329.65291 -3.2294476e-09 -3.6761672e-08 -4.880553e-09 3.1953882e-08 -329.65291 0 681037 -329.65291 -329.65291 1.1032385e-08 1.967467e-08 -1.2528324e-08 2.5950808e-08 -329.65291 0 Loop time of 0.89086 on 1 procs for 877 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 = -329.652369017 -329.65290845 -329.65290845 Force two-norm initial, final = 0.377374 4.34727e-11 Force max component initial, final = 0.365132 3.22409e-11 Final line search alpha, max atom move = 1 3.22409e-11 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78101 | 0.78101 | 0.78101 | 0.0 | 87.67 Neigh | 0.0092793 | 0.0092793 | 0.0092793 | 0.0 | 1.04 Comm | 0.019547 | 0.019547 | 0.019547 | 0.0 | 2.19 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.02 Modify | 0.00085545 | 0.00085545 | 0.00085545 | 0.0 | 0.10 Other | | 0.07997 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 681037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681037 -329.68396 -329.68396 -135.32202 32.648951 -2.0341165 -436.58088 -329.68396 0 681100 -329.68514 -329.68514 -15.827713 37.995386 -15.561682 -69.916844 -329.68514 0 681200 -329.68517 -329.68517 0.55792535 -0.64152773 1.3767307 0.93857307 -329.68517 0 681300 -329.68517 -329.68517 0.07047679 0.053728142 0.067212 0.090490229 -329.68517 0 681400 -329.68517 -329.68517 -0.0044299976 -0.039267862 0.052898134 -0.026920265 -329.68517 0 681500 -329.68517 -329.68517 -0.026920692 -0.029388898 -0.025824093 -0.025549086 -329.68517 0 681600 -329.68517 -329.68517 -0.00093416433 0.0039793034 -0.001449434 -0.0053323624 -329.68517 0 681608 -329.68517 -329.68517 -0.0020672923 -0.0028144407 -0.0023214029 -0.0010660334 -329.68517 0 Loop time of 0.434297 on 1 procs for 571 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.683963679 -329.685171272 -329.685171272 Force two-norm initial, final = 0.561886 6.21649e-06 Force max component initial, final = 0.542339 3.49559e-06 Final line search alpha, max atom move = 1 3.49559e-06 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36442 | 0.36442 | 0.36442 | 0.0 | 83.91 Neigh | 0.015404 | 0.015404 | 0.015404 | 0.0 | 3.55 Comm | 0.013295 | 0.013295 | 0.013295 | 0.0 | 3.06 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.03 Modify | 0.00050259 | 0.00050259 | 0.00050259 | 0.0 | 0.12 Other | | 0.04053 | | | 9.33 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: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 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 : 681608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681608 -329.72562 -329.72562 -177.64503 54.847788 -9.3236103 -578.45927 -329.72562 0 681700 -329.72776 -329.72776 5.3993376 -11.493198 10.26271 17.428501 -329.72776 0 681800 -329.72778 -329.72778 1.3522375 1.80894 -0.19334476 2.4411171 -329.72778 0 681900 -329.72778 -329.72778 1.1232998 2.4559572 0.61341045 0.30053189 -329.72778 0 682000 -329.72779 -329.72779 -0.34314591 -1.0207246 -0.038913455 0.03020038 -329.72779 0 682100 -329.72779 -329.72779 -0.00043600736 0.00033625215 -0.0042234093 0.002579135 -329.72779 0 682200 -329.72779 -329.72779 -7.6827944e-05 -0.0011954075 0.0029847925 -0.0020198689 -329.72779 0 682300 -329.72779 -329.72779 -5.7499442e-05 0.00011731993 -0.00013707119 -0.00015274707 -329.72779 0 682400 -329.72779 -329.72779 -1.4835627e-08 -1.429475e-08 -1.5000793e-08 -1.5211339e-08 -329.72779 0 682500 -329.72779 -329.72779 1.5227781e-10 2.6688669e-09 -4.2313901e-09 2.0193567e-09 -329.72779 0 682508 -329.72779 -329.72779 7.8403952e-09 1.2778205e-08 -6.5025106e-09 1.7245491e-08 -329.72779 0 Loop time of 0.752491 on 1 procs for 900 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 = -329.725620969 -329.727786142 -329.727786142 Force two-norm initial, final = 0.745528 2.82408e-11 Force max component initial, final = 0.718496 2.14221e-11 Final line search alpha, max atom move = 1 2.14221e-11 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61013 | 0.61013 | 0.61013 | 0.0 | 81.08 Neigh | 0.054325 | 0.054325 | 0.054325 | 0.0 | 7.22 Comm | 0.023486 | 0.023486 | 0.023486 | 0.0 | 3.12 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.00079179 | 0.00079179 | 0.00079179 | 0.0 | 0.11 Other | | 0.06358 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 123 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 : 682508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682508 -329.7773 -329.7773 -230.26898 54.241534 -21.141582 -723.90688 -329.7773 0 682600 -329.78076 -329.78076 -6.2154525 19.934979 -32.669824 -5.9115127 -329.78076 0 682700 -329.78077 -329.78077 -0.1032794 -0.14534549 -0.13666914 -0.027823578 -329.78077 0 682800 -329.78077 -329.78077 -0.095673233 0.070112401 -0.61975904 0.26262694 -329.78077 0 682900 -329.78077 -329.78077 -0.0024453677 -0.0038320238 -0.00040461163 -0.0030994676 -329.78077 0 683000 -329.78077 -329.78077 -0.00066459637 -0.0017680626 0.00071097327 -0.00093669979 -329.78077 0 683064 -329.78077 -329.78077 -1.0089606e-07 5.5833908e-07 1.2226915e-06 -2.0837188e-06 -329.78077 0 Loop time of 0.855275 on 1 procs for 556 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 = -329.777303955 -329.780770372 -329.780770372 Force two-norm initial, final = 0.931403 4.89828e-09 Force max component initial, final = 0.899003 2.58798e-09 Final line search alpha, max atom move = 1 2.58798e-09 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68014 | 0.68014 | 0.68014 | 0.0 | 79.52 Neigh | 0.044921 | 0.044921 | 0.044921 | 0.0 | 5.25 Comm | 0.038988 | 0.038988 | 0.038988 | 0.0 | 4.56 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.01 Modify | 0.00059962 | 0.00059962 | 0.00059962 | 0.0 | 0.07 Other | | 0.09053 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 80 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 683064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 683064 -329.83952 -329.83952 -289.29697 35.479032 -35.27633 -868.09362 -329.83952 0 683100 -329.84441 -329.84441 -14.114583 -5.0534015 -14.861952 -22.428396 -329.84441 0 683200 -329.84462 -329.84462 3.4216618 2.7336989 3.7762206 3.7550658 -329.84462 0 683300 -329.84462 -329.84462 -0.14227804 -0.29653749 0.030605517 -0.16090214 -329.84462 0 683400 -329.84462 -329.84462 -0.099299966 -0.2263623 -0.11865276 0.047115162 -329.84462 0 683500 -329.84462 -329.84462 -0.023186214 0.088306639 0.046442249 -0.20430753 -329.84462 0 683600 -329.84462 -329.84462 0.014048448 -2.7401279e-05 -0.065109402 0.10728215 -329.84462 0 683700 -329.84462 -329.84462 0.0027327996 0.0042493254 0.0056128746 -0.0016638011 -329.84462 0 683800 -329.84462 -329.84462 -0.00013332673 0.0026223665 0.0031414572 -0.006163804 -329.84462 0 683900 -329.84462 -329.84462 -1.1165323e-06 -9.7991395e-07 -1.3236855e-06 -1.0459974e-06 -329.84462 0 683913 -329.84462 -329.84462 3.0405747e-07 4.6169146e-09 4.9890255e-07 4.0865293e-07 -329.84462 0 Loop time of 1.35883 on 1 procs for 849 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 = -329.839516419 -329.844620221 -329.844620221 Force two-norm initial, final = 1.11492 8.38185e-10 Force max component initial, final = 1.07783 6.19278e-10 Final line search alpha, max atom move = 1 6.19278e-10 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0696 | 1.0696 | 1.0696 | 0.0 | 78.72 Neigh | 0.071302 | 0.071302 | 0.071302 | 0.0 | 5.25 Comm | 0.037046 | 0.037046 | 0.037046 | 0.0 | 2.73 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.01 Modify | 0.0008409 | 0.0008409 | 0.0008409 | 0.0 | 0.06 Other | | 0.1799 | | | 13.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 683913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 683913 -329.91283 -329.91283 -342.98689 12.654545 -46.136015 -995.4792 -329.91283 0 684000 -329.91969 -329.91969 -39.796222 -42.414393 -19.213258 -57.761014 -329.91969 0 684100 -329.91973 -329.91973 -0.66814732 -2.0160467 -0.28861198 0.30021675 -329.91973 0 684200 -329.91973 -329.91973 -0.82318436 -1.1719887 -1.2176906 -0.079873797 -329.91973 0 684300 -329.91973 -329.91973 0.05044021 0.031432035 -0.014594324 0.13448292 -329.91973 0 684400 -329.91973 -329.91973 0.019888797 0.018287049 0.025247087 0.016132254 -329.91973 0 684500 -329.91973 -329.91973 0.00025822357 0.00010465799 0.00034880294 0.00032120977 -329.91973 0 684544 -329.91973 -329.91973 9.2589482e-05 -0.00028720036 -0.000108633 0.00067360181 -329.91973 0 Loop time of 0.496958 on 1 procs for 631 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.912825408 -329.919731094 -329.919731094 Force two-norm initial, final = 1.27804 9.5004e-07 Force max component initial, final = 1.23564 8.36224e-07 Final line search alpha, max atom move = 1 8.36224e-07 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39825 | 0.39825 | 0.39825 | 0.0 | 80.14 Neigh | 0.036921 | 0.036921 | 0.036921 | 0.0 | 7.43 Comm | 0.015851 | 0.015851 | 0.015851 | 0.0 | 3.19 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.03 Modify | 0.00053549 | 0.00053549 | 0.00053549 | 0.0 | 0.11 Other | | 0.04527 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 100 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 684544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684544 -329.99673 -329.99673 -377.63945 -0.99179735 -47.430516 -1084.496 -329.99673 0 684600 -330.00506 -330.00506 134.6754 195.07413 73.818127 135.13395 -330.00506 0 684700 -330.00524 -330.00524 -11.099034 -14.101226 -7.7900829 -11.405793 -330.00524 0 684800 -330.00525 -330.00525 -1.6132345 -0.89130322 -1.8728201 -2.0755803 -330.00525 0 684900 -330.00525 -330.00525 0.37927949 0.3701734 0.37085629 0.3968088 -330.00525 0 685000 -330.00525 -330.00525 0.061013442 0.11620959 -0.033992903 0.10082363 -330.00525 0 685100 -330.00525 -330.00525 0.012019775 -0.017215454 0.061763348 -0.0084885697 -330.00525 0 685200 -330.00525 -330.00525 0.012041124 0.017409013 -0.01632824 0.035042601 -330.00525 0 685300 -330.00525 -330.00525 0.0045282591 0.0040931299 0.0061268439 0.0033648034 -330.00525 0 685400 -330.00525 -330.00525 -4.1608265e-08 -5.1718393e-07 -8.9841274e-08 4.8220041e-07 -330.00525 0 685500 -330.00525 -330.00525 -2.7108784e-09 -3.4271825e-09 -9.3681838e-09 4.6627312e-09 -330.00525 0 685503 -330.00525 -330.00525 2.9100656e-10 7.8486911e-10 -1.3441537e-09 1.4323043e-09 -330.00525 0 Loop time of 0.800985 on 1 procs for 959 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 = -329.996728984 -330.005250582 -330.005250582 Force two-norm initial, final = 1.39323 1.33314e-11 Force max component initial, final = 1.34569 2.93351e-12 Final line search alpha, max atom move = 1 2.93351e-12 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66043 | 0.66043 | 0.66043 | 0.0 | 82.45 Neigh | 0.044053 | 0.044053 | 0.044053 | 0.0 | 5.50 Comm | 0.023003 | 0.023003 | 0.023003 | 0.0 | 2.87 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.02 Modify | 0.0008595 | 0.0008595 | 0.0008595 | 0.0 | 0.11 Other | | 0.07246 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 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 : 685503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685503 -330.08858 -330.08858 -391.74059 -11.780358 -39.135471 -1124.3059 -330.08858 0 685600 -330.09818 -330.09818 -0.33532004 -14.073374 -6.9536657 20.02108 -330.09818 0 685700 -330.09824 -330.09824 0.99805802 1.1844951 1.7508281 0.058850916 -330.09824 0 685800 -330.09824 -330.09824 0.10894119 0.14565128 0.15884917 0.02232312 -330.09824 0 685900 -330.09824 -330.09824 -0.25957996 0.51341401 -0.63612122 -0.65603267 -330.09824 0 686000 -330.09824 -330.09824 -0.013719722 -0.013879493 0.05183208 -0.079111754 -330.09824 0 686100 -330.09824 -330.09824 0.15917804 0.18199927 0.16808364 0.1274512 -330.09824 0 686200 -330.09824 -330.09824 0.0094094021 -0.035867513 0.031653645 0.032442074 -330.09824 0 686300 -330.09824 -330.09824 0.0011441329 -0.04449383 0.0063644546 0.041561774 -330.09824 0 686400 -330.09824 -330.09824 0.00066736449 -0.0047991445 0.0041851657 0.0026160723 -330.09824 0 686427 -330.09824 -330.09824 -7.6532099e-05 0.00032070769 -7.6605414e-05 -0.00047369858 -330.09824 0 Loop time of 0.954434 on 1 procs for 924 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 = -330.08858215 -330.098242572 -330.098242572 Force two-norm initial, final = 1.44617 1.62044e-06 Force max component initial, final = 1.3946 5.87702e-07 Final line search alpha, max atom move = 1 5.87702e-07 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76184 | 0.76184 | 0.76184 | 0.0 | 79.82 Neigh | 0.029128 | 0.029128 | 0.029128 | 0.0 | 3.05 Comm | 0.066679 | 0.066679 | 0.066679 | 0.0 | 6.99 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.00091219 | 0.00091219 | 0.00091219 | 0.0 | 0.10 Other | | 0.09571 | | | 10.03 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: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 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 : 686427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 686427 -330.18376 -330.18376 -393.38526 -37.56111 -25.703611 -1116.8911 -330.18376 0 686500 -330.19387 -330.19387 -20.507517 0.80661699 -37.857574 -24.471594 -330.19387 0 686600 -330.19394 -330.19394 -5.5800966 -3.3520697 -4.4437228 -8.9444971 -330.19394 0 686700 -330.19394 -330.19394 -1.4866503 -2.1595022 -1.7451873 -0.55526122 -330.19394 0 686800 -330.19394 -330.19394 -0.049323492 -0.040090791 -0.029715905 -0.078163779 -330.19394 0 686900 -330.19394 -330.19394 -0.0015289597 -0.0044392214 0.022288778 -0.022436436 -330.19394 0 687000 -330.19394 -330.19394 -0.0037846836 -0.0051813554 -0.0032398238 -0.0029328715 -330.19394 0 687100 -330.19394 -330.19394 6.1817467e-06 -1.9937072e-05 1.0933988e-06 3.7388914e-05 -330.19394 0 687200 -330.19394 -330.19394 -2.240892e-08 -2.4823733e-08 -1.994949e-08 -2.2453537e-08 -330.19394 0 687279 -330.19394 -330.19394 -1.9706661e-08 -3.1167812e-08 -1.2503977e-08 -1.5448194e-08 -330.19394 0 Loop time of 0.977367 on 1 procs for 852 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 = -330.183760286 -330.193944074 -330.193944074 Force two-norm initial, final = 1.43943 4.65948e-11 Force max component initial, final = 1.38492 3.86254e-11 Final line search alpha, max atom move = 1 3.86254e-11 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80167 | 0.80167 | 0.80167 | 0.0 | 82.02 Neigh | 0.051563 | 0.051563 | 0.051563 | 0.0 | 5.28 Comm | 0.035922 | 0.035922 | 0.035922 | 0.0 | 3.68 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00080681 | 0.00080681 | 0.00080681 | 0.0 | 0.08 Other | | 0.08725 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14753 ave 14753 max 14753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14753 Ave neighs/atom = 127.181 Neighbor list builds = 70 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 687279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 687279 -330.27635 -330.27635 -380.52851 -78.616665 -5.7299278 -1057.2389 -330.27635 0 687300 -330.28547 -330.28547 -48.2185 -78.4431 8.9330264 -75.145425 -330.28547 0 687400 -330.28619 -330.28619 2.5896113 -3.7043626 14.085857 -2.6126603 -330.28619 0 687500 -330.2862 -330.2862 1.6846914 1.9388165 1.0637281 2.0515297 -330.2862 0 687600 -330.2862 -330.2862 -0.15353224 -0.24740846 0.31330616 -0.52649443 -330.2862 0 687700 -330.28621 -330.28621 0.0025680987 0.0053436726 -0.00049413283 0.0028547565 -330.28621 0 687800 -330.28621 -330.28621 2.8533636e-06 1.9485893e-06 1.2274078e-06 5.3840938e-06 -330.28621 0 687900 -330.28621 -330.28621 9.7921832e-08 -7.1079047e-07 1.1465964e-08 9.9309e-07 -330.28621 0 687971 -330.28621 -330.28621 -1.8642672e-08 -8.4561943e-09 -2.2985852e-08 -2.4485971e-08 -330.28621 0 Loop time of 0.571127 on 1 procs for 692 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 = -330.276354966 -330.286205059 -330.286205059 Force two-norm initial, final = 1.36729 4.76364e-11 Force max component initial, final = 1.31051 3.03594e-11 Final line search alpha, max atom move = 1 3.03594e-11 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46672 | 0.46672 | 0.46672 | 0.0 | 81.72 Neigh | 0.035405 | 0.035405 | 0.035405 | 0.0 | 6.20 Comm | 0.017349 | 0.017349 | 0.017349 | 0.0 | 3.04 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00066495 | 0.00066495 | 0.00066495 | 0.0 | 0.12 Other | | 0.05087 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 98 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 687971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 687971 -330.35915 -330.35915 -339.15038 -119.37485 26.311752 -924.38804 -330.35915 0 688000 -330.367 -330.367 66.294693 105.30763 65.81623 27.760223 -330.367 0 688100 -330.36742 -330.36742 5.2498672 7.42705 6.7779063 1.5446455 -330.36742 0 688200 -330.36742 -330.36742 -0.29220213 -0.85908017 -0.72193446 0.70440823 -330.36742 0 688300 -330.36742 -330.36742 0.76584344 0.1679192 1.4514653 0.67814582 -330.36742 0 688400 -330.36742 -330.36742 0.088860245 0.28806014 -0.41298137 0.39150196 -330.36742 0 688500 -330.36742 -330.36742 -0.26169482 -0.70493428 -0.13366512 0.053514934 -330.36742 0 688566 -330.36742 -330.36742 0.004499157 0.0087333555 -0.0040682681 0.0088323836 -330.36742 0 Loop time of 0.61039 on 1 procs for 595 steps with 116 atoms 73.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.359146238 -330.36742492 -330.36742492 Force two-norm initial, final = 1.20377 1.80449e-05 Force max component initial, final = 1.14547 1.09475e-05 Final line search alpha, max atom move = 1 1.09475e-05 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52464 | 0.52464 | 0.52464 | 0.0 | 85.95 Neigh | 0.029298 | 0.029298 | 0.029298 | 0.0 | 4.80 Comm | 0.014421 | 0.014421 | 0.014421 | 0.0 | 2.36 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.02 Modify | 0.00053859 | 0.00053859 | 0.00053859 | 0.0 | 0.09 Other | | 0.04139 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 74 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 688566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 688566 -330.42392 -330.42392 -254.63116 -144.56169 68.921855 -688.25363 -330.42392 0 688600 -330.42894 -330.42894 -3.4980112 -5.450777 -5.2333608 0.19010426 -330.42894 0 688700 -330.42918 -330.42918 -7.4911694 -12.719778 0.37889208 -10.132622 -330.42918 0 688800 -330.42919 -330.42919 0.72490686 6.9892511 0.85498305 -5.6695136 -330.42919 0 688900 -330.42919 -330.42919 0.069652195 0.034393271 0.018756477 0.15580684 -330.42919 0 689000 -330.42919 -330.42919 1.5426281e-05 -1.1894513e-05 -1.1626454e-05 6.9799809e-05 -330.42919 0 689100 -330.42919 -330.42919 -8.9887157e-07 -8.9626157e-07 -9.4001466e-07 -8.6033848e-07 -330.42919 0 689200 -330.42919 -330.42919 9.2403433e-09 -1.9552302e-08 9.4881849e-08 -4.7608517e-08 -330.42919 0 689238 -330.42919 -330.42919 -6.8847013e-09 -1.0119905e-08 -7.9861877e-09 -2.548011e-09 -330.42919 0 Loop time of 0.713722 on 1 procs for 672 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 = -330.423916742 -330.429194913 -330.429194913 Force two-norm initial, final = 0.912566 1.91913e-11 Force max component initial, final = 0.852614 1.2533e-11 Final line search alpha, max atom move = 1 1.2533e-11 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57784 | 0.57784 | 0.57784 | 0.0 | 80.96 Neigh | 0.075639 | 0.075639 | 0.075639 | 0.0 | 10.60 Comm | 0.015396 | 0.015396 | 0.015396 | 0.0 | 2.16 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00059533 | 0.00059533 | 0.00059533 | 0.0 | 0.08 Other | | 0.04413 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14798 ave 14798 max 14798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14798 Ave neighs/atom = 127.569 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 : 689238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689238 -330.46371 -330.46371 -126.62724 -143.29187 114.45444 -351.04428 -330.46371 0 689300 -330.46532 -330.46532 5.9059882 22.027158 20.876199 -25.185393 -330.46532 0 689400 -330.46539 -330.46539 0.33575598 -0.27090789 -0.50820359 1.7863794 -330.46539 0 689500 -330.46539 -330.46539 -0.1665238 -0.4424595 0.89446273 -0.95157462 -330.46539 0 689600 -330.46539 -330.46539 -0.0018913593 -0.0068350763 0.0050271639 -0.0038661655 -330.46539 0 689700 -330.46539 -330.46539 -0.00251915 -2.5053487e-05 -0.0037564983 -0.0037758983 -330.46539 0 689800 -330.46539 -330.46539 -6.9578391e-07 -1.3269682e-06 -2.5071282e-08 -7.353122e-07 -330.46539 0 689886 -330.46539 -330.46539 6.3929836e-07 1.0617955e-06 3.3898983e-07 5.1710971e-07 -330.46539 0 Loop time of 0.687009 on 1 procs for 648 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 = -330.463710856 -330.465393199 -330.465393199 Force two-norm initial, final = 0.50989 1.54142e-09 Force max component initial, final = 0.434775 1.31498e-09 Final line search alpha, max atom move = 1 1.31498e-09 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53437 | 0.53437 | 0.53437 | 0.0 | 77.78 Neigh | 0.052589 | 0.052589 | 0.052589 | 0.0 | 7.65 Comm | 0.034125 | 0.034125 | 0.034125 | 0.0 | 4.97 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00058842 | 0.00058842 | 0.00058842 | 0.0 | 0.09 Other | | 0.06523 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14822 ave 14822 max 14822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14822 Ave neighs/atom = 127.776 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 : 689886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689886 -330.47589 -330.47589 4.5264263 -139.53715 162.78881 -9.6723869 -330.47589 0 689900 -330.47601 -330.47601 -7.7167606 -14.4498 9.3572948 -18.057777 -330.47601 0 690000 -330.47602 -330.47602 -0.4798226 1.6720097 0.10091557 -3.2123931 -330.47602 0 690100 -330.47602 -330.47602 -0.0057215623 -0.007882843 0.016361888 -0.025643732 -330.47602 0 690200 -330.47602 -330.47602 -0.00010420762 -0.00012432462 1.5842013e-05 -0.00020414025 -330.47602 0 690300 -330.47602 -330.47602 -2.3375133e-05 -2.7120456e-05 -2.7264904e-05 -1.5740038e-05 -330.47602 0 690400 -330.47602 -330.47602 -2.1736274e-08 -1.0645298e-08 -2.7372828e-08 -2.7190697e-08 -330.47602 0 690430 -330.47602 -330.47602 -1.488199e-08 -1.063101e-08 -1.5296795e-08 -1.8718164e-08 -330.47602 0 Loop time of 0.57113 on 1 procs for 544 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 = -330.475892248 -330.476024486 -330.476024486 Force two-norm initial, final = 0.268151 3.3049e-11 Force max component initial, final = 0.201591 2.31802e-11 Final line search alpha, max atom move = 1 2.31802e-11 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46026 | 0.46026 | 0.46026 | 0.0 | 80.59 Neigh | 0.015834 | 0.015834 | 0.015834 | 0.0 | 2.77 Comm | 0.036607 | 0.036607 | 0.036607 | 0.0 | 6.41 Output | 0.00010943 | 0.00010943 | 0.00010943 | 0.0 | 0.02 Modify | 0.00050449 | 0.00050449 | 0.00050449 | 0.0 | 0.09 Other | | 0.05781 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 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 : 690430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690430 -330.46257 -330.46257 126.41877 -150.45913 217.50868 312.20676 -330.46257 0 690500 -330.4635 -330.4635 1.888564 1.8231097 1.2020992 2.6404832 -330.4635 0 690600 -330.46351 -330.46351 0.21505039 0.16740306 0.25529719 0.22245091 -330.46351 0 690700 -330.46351 -330.46351 0.098468674 0.019178829 0.12622391 0.15000328 -330.46351 0 690800 -330.46351 -330.46351 0.034475925 0.0093195401 0.075844208 0.018264028 -330.46351 0 690900 -330.46351 -330.46351 -0.00021583922 -0.0010579142 0.00101116 -0.00060076345 -330.46351 0 691000 -330.46351 -330.46351 2.641859e-07 -2.7804605e-06 2.8972983e-06 6.7571991e-07 -330.46351 0 691100 -330.46351 -330.46351 -6.3329889e-07 -2.9201072e-06 -1.748316e-06 2.7685265e-06 -330.46351 0 691187 -330.46351 -330.46351 -2.0409772e-09 -9.0510463e-09 5.5546774e-09 -2.6265628e-09 -330.46351 0 Loop time of 0.827857 on 1 procs for 757 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 = -330.462573827 -330.463514594 -330.463514594 Force two-norm initial, final = 0.520277 1.73452e-11 Force max component initial, final = 0.386626 1.12128e-11 Final line search alpha, max atom move = 1 1.12128e-11 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68438 | 0.68438 | 0.68438 | 0.0 | 82.67 Neigh | 0.030859 | 0.030859 | 0.030859 | 0.0 | 3.73 Comm | 0.02846 | 0.02846 | 0.02846 | 0.0 | 3.44 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00071883 | 0.00071883 | 0.00071883 | 0.0 | 0.09 Other | | 0.08332 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 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 : 691187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691187 -330.43088 -330.43088 190.33294 -168.84661 238.28392 501.56152 -330.43088 0 691200 -330.43277 -330.43277 11.417348 7.9672287 15.366183 10.918632 -330.43277 0 691300 -330.433 -330.433 -0.23285732 0.75767776 2.067789 -3.5240388 -330.433 0 691400 -330.433 -330.433 -0.1573708 0.027772933 -0.51005 0.010164651 -330.433 0 691500 -330.433 -330.433 -0.21443476 -0.020026417 -0.67384255 0.050564679 -330.433 0 691600 -330.433 -330.433 0.051770422 0.058155428 0.11150582 -0.014349988 -330.433 0 691700 -330.433 -330.433 -0.00050551597 0.0059266071 -0.00050315614 -0.0069399989 -330.433 0 691800 -330.433 -330.433 -0.0054860882 -0.025245543 0.00261198 0.0061752984 -330.433 0 691845 -330.433 -330.433 -0.0013840018 -0.0015132881 -0.0030123431 0.00037362584 -330.433 0 Loop time of 0.65234 on 1 procs for 658 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 = -330.430876157 -330.433000474 -330.433000474 Force two-norm initial, final = 0.742685 6.23755e-06 Force max component initial, final = 0.621173 3.73049e-06 Final line search alpha, max atom move = 1 3.73049e-06 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5778 | 0.5778 | 0.5778 | 0.0 | 88.57 Neigh | 0.016797 | 0.016797 | 0.016797 | 0.0 | 2.57 Comm | 0.014313 | 0.014313 | 0.014313 | 0.0 | 2.19 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00057173 | 0.00057173 | 0.00057173 | 0.0 | 0.09 Other | | 0.04274 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 691845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691845 -330.38872 -330.38872 210.68296 -177.9899 231.56021 578.47858 -330.38872 0 691900 -330.39134 -330.39134 -11.851248 -19.326065 12.514449 -28.742128 -330.39134 0 692000 -330.3914 -330.3914 5.3096575 5.5952615 3.9559711 6.3777398 -330.3914 0 692100 -330.3914 -330.3914 0.41958391 1.0354923 0.60964017 -0.38638073 -330.3914 0 692200 -330.3914 -330.3914 0.30823751 0.29605499 0.31804632 0.31061122 -330.3914 0 692300 -330.3914 -330.3914 -0.00048494472 0.0076585233 -0.01512298 0.0060096226 -330.3914 0 692365 -330.3914 -330.3914 -0.0043992232 -0.0053723225 0.0034543829 -0.01127973 -330.3914 0 Loop time of 0.562361 on 1 procs for 520 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 = -330.388724598 -330.391404553 -330.391404553 Force two-norm initial, final = 0.830885 1.66187e-05 Force max component initial, final = 0.716524 1.39693e-05 Final line search alpha, max atom move = 1 1.39693e-05 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4209 | 0.4209 | 0.4209 | 0.0 | 74.85 Neigh | 0.052854 | 0.052854 | 0.052854 | 0.0 | 9.40 Comm | 0.012134 | 0.012134 | 0.012134 | 0.0 | 2.16 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.01 Modify | 0.0004518 | 0.0004518 | 0.0004518 | 0.0 | 0.08 Other | | 0.07594 | | | 13.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 70 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 692365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692365 -330.34251 -330.34251 207.45839 -169.32837 209.5316 582.17194 -330.34251 0 692400 -330.34506 -330.34506 -15.291579 5.0452373 -53.261114 2.341141 -330.34506 0 692500 -330.34513 -330.34513 -9.806861 -19.046917 -12.931282 2.5576167 -330.34513 0 692600 -330.34513 -330.34513 -0.24378693 -0.18062312 -0.4770972 -0.07364047 -330.34513 0 692700 -330.34513 -330.34513 -0.30020287 -0.052651861 -0.56465068 -0.28330606 -330.34513 0 692800 -330.34513 -330.34513 -0.17421716 -0.14132806 -0.12176216 -0.25956127 -330.34513 0 692885 -330.34513 -330.34513 0.0075920791 0.022418811 -0.0067333602 0.0070907867 -330.34513 0 Loop time of 0.537604 on 1 procs for 520 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 = -330.342509722 -330.345134035 -330.345134035 Force two-norm initial, final = 0.823199 3.05888e-05 Force max component initial, final = 0.721198 2.77839e-05 Final line search alpha, max atom move = 1 2.77839e-05 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42448 | 0.42448 | 0.42448 | 0.0 | 78.96 Neigh | 0.036075 | 0.036075 | 0.036075 | 0.0 | 6.71 Comm | 0.031668 | 0.031668 | 0.031668 | 0.0 | 5.89 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.02 Modify | 0.00045061 | 0.00045061 | 0.00045061 | 0.0 | 0.08 Other | | 0.04484 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 78 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 692885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692885 -330.2973 -330.2973 192.41305 -138.22965 179.61706 535.85175 -330.2973 0 692900 -330.29928 -330.29928 143.25159 206.24432 108.18098 115.32946 -330.29928 0 693000 -330.29948 -330.29948 1.0905696 -0.10611638 0.78377309 2.5940521 -330.29948 0 693100 -330.29948 -330.29948 0.26333098 0.28835376 0.18931451 0.31232467 -330.29948 0 693200 -330.29948 -330.29948 0.0083493662 0.025208714 -0.0049340484 0.004773433 -330.29948 0 693300 -330.29948 -330.29948 -2.9913671e-05 -3.3257594e-05 -2.5909015e-05 -3.0574405e-05 -330.29948 0 693400 -330.29948 -330.29948 8.8372094e-11 -4.4185114e-10 8.5051794e-10 -1.4355052e-10 -330.29948 0 693427 -330.29948 -330.29948 -8.1398727e-09 3.4717169e-08 -5.4564721e-08 -4.5720659e-09 -330.29948 0 Loop time of 0.578993 on 1 procs for 542 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 = -330.29730337 -330.299481362 -330.299481362 Force two-norm initial, final = 0.747233 8.14195e-11 Force max component initial, final = 0.663906 6.76073e-11 Final line search alpha, max atom move = 1 6.76073e-11 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48365 | 0.48365 | 0.48365 | 0.0 | 83.53 Neigh | 0.020308 | 0.020308 | 0.020308 | 0.0 | 3.51 Comm | 0.022726 | 0.022726 | 0.022726 | 0.0 | 3.93 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.011729 | 0.011729 | 0.011729 | 0.0 | 2.03 Other | | 0.04049 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3427 ave 3427 max 3427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 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 : 693427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693427 -330.25714 -330.25714 171.67209 -86.062026 145.74999 455.3283 -330.25714 0 693500 -330.25869 -330.25869 3.0847844 4.9386996 0.99513917 3.3205144 -330.25869 0 693600 -330.2587 -330.2587 -1.3536635 -3.3541389 1.4136158 -2.1204675 -330.2587 0 693700 -330.2587 -330.2587 0.063264219 0.023845086 0.12301553 0.042932044 -330.2587 0 693800 -330.2587 -330.2587 0.012920499 0.086295036 0.026738811 -0.074272349 -330.2587 0 693900 -330.2587 -330.2587 -0.016426621 -0.004845262 -0.014003367 -0.030431233 -330.2587 0 694000 -330.2587 -330.2587 -0.00057949305 -0.00048782005 -0.00059538606 -0.00065527305 -330.2587 0 694100 -330.2587 -330.2587 -0.00014921477 -0.00019517431 -0.00016473813 -8.7731882e-05 -330.2587 0 694200 -330.2587 -330.2587 -4.5259019e-08 -9.8757268e-07 -1.3060707e-06 2.1578664e-06 -330.2587 0 694217 -330.2587 -330.2587 -5.334282e-08 -4.8578979e-08 -4.7762636e-08 -6.3686846e-08 -330.2587 0 Loop time of 0.802515 on 1 procs for 790 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 = -330.257136979 -330.258698139 -330.258698139 Force two-norm initial, final = 0.624691 1.19486e-10 Force max component initial, final = 0.564213 7.891e-11 Final line search alpha, max atom move = 1 7.891e-11 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67922 | 0.67922 | 0.67922 | 0.0 | 84.64 Neigh | 0.025266 | 0.025266 | 0.025266 | 0.0 | 3.15 Comm | 0.017175 | 0.017175 | 0.017175 | 0.0 | 2.14 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.0098996 | 0.0098996 | 0.0098996 | 0.0 | 1.23 Other | | 0.07082 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 694217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 694217 -330.22509 -330.22509 143.05588 -29.18399 108.29581 350.05583 -330.22509 0 694300 -330.22602 -330.22602 -0.027878154 1.3192559 -1.6095396 0.20664928 -330.22602 0 694400 -330.22602 -330.22602 -1.2550713 -3.6149398 -1.0541096 0.90383567 -330.22602 0 694500 -330.22602 -330.22602 -0.39219512 -0.52689602 -0.48438911 -0.16530022 -330.22602 0 694600 -330.22602 -330.22602 -0.24065498 -0.57026909 0.10311534 -0.25481121 -330.22602 0 694700 -330.22602 -330.22602 -0.070034114 -0.053046952 0.0066582866 -0.16371368 -330.22602 0 694800 -330.22602 -330.22602 -0.013418246 -0.00048507374 -0.028076198 -0.011693467 -330.22602 0 694900 -330.22602 -330.22602 -0.0053927711 -0.011236321 -0.0048927292 -4.9263204e-05 -330.22602 0 695000 -330.22602 -330.22602 -0.00092792799 -0.00065854897 -0.0012548262 -0.00087040879 -330.22602 0 695100 -330.22602 -330.22602 -1.8060342e-07 -1.3542947e-06 -3.2045803e-07 1.1329425e-06 -330.22602 0 695164 -330.22602 -330.22602 -1.3533525e-09 6.5822128e-10 6.071484e-09 -1.0789763e-08 -330.22602 0 Loop time of 1.00497 on 1 procs for 947 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 = -330.225093513 -330.226024566 -330.226024566 Force two-norm initial, final = 0.473476 1.99347e-11 Force max component initial, final = 0.43382 1.33711e-11 Final line search alpha, max atom move = 1 1.33711e-11 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84651 | 0.84651 | 0.84651 | 0.0 | 84.23 Neigh | 0.016821 | 0.016821 | 0.016821 | 0.0 | 1.67 Comm | 0.030795 | 0.030795 | 0.030795 | 0.0 | 3.06 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.00082326 | 0.00082326 | 0.00082326 | 0.0 | 0.08 Other | | 0.1098 | | | 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: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 Neighbor list builds = 42 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 695164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695164 -330.20318 -330.20318 99.84046 7.4530872 67.079925 224.98837 -330.20318 0 695200 -330.20357 -330.20357 -5.1227145 -2.361761 -12.660315 -0.34606723 -330.20357 0 695300 -330.20358 -330.20358 0.16892533 -0.14459571 -0.053343745 0.70471546 -330.20358 0 695400 -330.20358 -330.20358 0.31555181 0.69529245 0.11997838 0.13138458 -330.20358 0 695500 -330.20358 -330.20358 0.13265051 0.12695671 0.35456894 -0.083574107 -330.20358 0 695600 -330.20358 -330.20358 -0.0027928058 -0.018463111 -0.029739897 0.039824591 -330.20358 0 695700 -330.20358 -330.20358 0.0064808296 0.0070131469 -0.021462888 0.03389223 -330.20358 0 695800 -330.20358 -330.20358 0.023507622 0.018114703 0.014238571 0.038169592 -330.20358 0 695900 -330.20358 -330.20358 0.00050299876 0.00014659143 0.00082638491 0.00053601994 -330.20358 0 696000 -330.20358 -330.20358 -4.7894967e-08 3.644004e-07 2.5640439e-07 -7.6448968e-07 -330.20358 0 696087 -330.20358 -330.20358 -3.4653562e-09 -4.5068598e-09 -3.1308729e-09 -2.7583359e-09 -330.20358 0 Loop time of 0.927902 on 1 procs for 923 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 = -330.20318167 -330.203582349 -330.203582349 Force two-norm initial, final = 0.303172 1.9153e-11 Force max component initial, final = 0.278855 5.58636e-12 Final line search alpha, max atom move = 1 5.58636e-12 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77348 | 0.77348 | 0.77348 | 0.0 | 83.36 Neigh | 0.017432 | 0.017432 | 0.017432 | 0.0 | 1.88 Comm | 0.040594 | 0.040594 | 0.040594 | 0.0 | 4.37 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.02 Modify | 0.00080204 | 0.00080204 | 0.00080204 | 0.0 | 0.09 Other | | 0.09543 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14745 ave 14745 max 14745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14745 Ave neighs/atom = 127.112 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 : 696087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696087 -330.19238 -330.19238 39.382934 8.9548357 23.601302 85.592665 -330.19238 0 696100 -330.19244 -330.19244 -3.2367384 -8.9128747 12.336733 -13.134073 -330.19244 0 696200 -330.19245 -330.19245 -2.4566479 -4.3119232 -3.3600269 0.30200654 -330.19245 0 696300 -330.19245 -330.19245 -0.35322618 -0.7273188 0.12121507 -0.45357482 -330.19245 0 696400 -330.19245 -330.19245 -0.20630154 -0.17444385 -0.066774259 -0.37768651 -330.19245 0 696500 -330.19245 -330.19245 0.0052003035 0.0044835272 0.0061504684 0.0049669148 -330.19245 0 696562 -330.19245 -330.19245 -0.00066084661 0.00013492421 -0.0017728024 -0.0003446616 -330.19245 0 Loop time of 0.506204 on 1 procs for 475 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 = -330.192376505 -330.192450036 -330.192450036 Force two-norm initial, final = 0.116462 2.95302e-06 Force max component initial, final = 0.106094 2.1975e-06 Final line search alpha, max atom move = 1 2.1975e-06 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43864 | 0.43864 | 0.43864 | 0.0 | 86.65 Neigh | 0.015221 | 0.015221 | 0.015221 | 0.0 | 3.01 Comm | 0.010429 | 0.010429 | 0.010429 | 0.0 | 2.06 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00041819 | 0.00041819 | 0.00041819 | 0.0 | 0.08 Other | | 0.04141 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14761 ave 14761 max 14761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14761 Ave neighs/atom = 127.25 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 : 696562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696562 -330.19295 -330.19295 -31.124381 -14.116722 -20.198995 -59.057427 -330.19295 0 696600 -330.19298 -330.19298 3.7233291 6.8838256 5.2920147 -1.0058531 -330.19298 0 696700 -330.19299 -330.19299 1.0550867 0.99069406 1.9773884 0.19717766 -330.19299 0 696800 -330.19299 -330.19299 1.3875396 0.72756457 1.3917077 2.0433464 -330.19299 0 696900 -330.19299 -330.19299 -0.0013721634 0.010175972 -0.0085152432 -0.0057772188 -330.19299 0 697000 -330.19299 -330.19299 0.0046369643 0.0052505952 0.0033338887 0.0053264089 -330.19299 0 697100 -330.19299 -330.19299 2.5121045e-06 7.6268178e-06 2.6799371e-06 -2.7704414e-06 -330.19299 0 697200 -330.19299 -330.19299 -1.5399715e-09 7.9065957e-09 -3.6405502e-08 2.3878992e-08 -330.19299 0 697283 -330.19299 -330.19299 2.0887784e-08 2.8227564e-08 1.9492611e-08 1.4943176e-08 -330.19299 0 Loop time of 0.698989 on 1 procs for 721 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 = -330.192952806 -330.192986635 -330.192986635 Force two-norm initial, final = 0.0827014 4.64789e-11 Force max component initial, final = 0.073205 3.4989e-11 Final line search alpha, max atom move = 1 3.4989e-11 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59508 | 0.59508 | 0.59508 | 0.0 | 85.13 Neigh | 0.008064 | 0.008064 | 0.008064 | 0.0 | 1.15 Comm | 0.036356 | 0.036356 | 0.036356 | 0.0 | 5.20 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.0006237 | 0.0006237 | 0.0006237 | 0.0 | 0.09 Other | | 0.05876 | | | 8.41 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: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 697283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 697283 -330.20482 -330.20482 -94.458439 -24.89884 -62.303251 -196.17323 -330.20482 0 697300 -330.20509 -330.20509 1.2514764 1.9855223 -1.0970821 2.8659891 -330.20509 0 697400 -330.20511 -330.20511 0.10586632 -0.2311053 0.88924921 -0.34054496 -330.20511 0 697500 -330.20511 -330.20511 -0.058153356 0.043468396 -0.0018955981 -0.21603287 -330.20511 0 697600 -330.20511 -330.20511 -0.3049397 -0.15212025 -0.24822484 -0.51447401 -330.20511 0 697700 -330.20511 -330.20511 8.7683525e-05 0.0024719978 0.0016763861 -0.0038853333 -330.20511 0 697800 -330.20511 -330.20511 2.5142948e-05 9.4202109e-06 4.8944838e-05 1.7063794e-05 -330.20511 0 697900 -330.20511 -330.20511 8.5927574e-06 6.2810618e-06 1.6677235e-05 2.8199752e-06 -330.20511 0 698000 -330.20511 -330.20511 -2.4513568e-08 -6.4293897e-08 -3.5273254e-08 2.6026447e-08 -330.20511 0 698037 -330.20511 -330.20511 5.3099475e-09 2.7377883e-09 8.2687896e-09 4.9232646e-09 -330.20511 0 Loop time of 0.775832 on 1 procs for 754 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 = -330.204822379 -330.205114329 -330.205114329 Force two-norm initial, final = 0.266111 1.71401e-11 Force max component initial, final = 0.243161 1.02485e-11 Final line search alpha, max atom move = 1 1.02485e-11 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62499 | 0.62499 | 0.62499 | 0.0 | 80.56 Neigh | 0.023796 | 0.023796 | 0.023796 | 0.0 | 3.07 Comm | 0.03669 | 0.03669 | 0.03669 | 0.0 | 4.73 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.00069618 | 0.00069618 | 0.00069618 | 0.0 | 0.09 Other | | 0.08951 | | | 11.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 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 : 698037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698037 -330.22743 -330.22743 -140.486 -2.4385013 -101.17605 -317.84345 -330.22743 0 698100 -330.2282 -330.2282 3.1118173 1.797313 3.6452491 3.8928898 -330.2282 0 698200 -330.22821 -330.22821 -0.086751594 -0.15560358 0.23139341 -0.3360446 -330.22821 0 698300 -330.22821 -330.22821 0.0099202689 0.072718964 -0.039077557 -0.0038806014 -330.22821 0 698400 -330.22821 -330.22821 0.025206538 0.040053137 0.030032209 0.0055342684 -330.22821 0 698500 -330.22821 -330.22821 0.00017542506 0.00019315011 0.00024385338 8.9271702e-05 -330.22821 0 698600 -330.22821 -330.22821 2.3934448e-07 2.4765888e-07 2.0817131e-07 2.6220324e-07 -330.22821 0 698624 -330.22821 -330.22821 -2.9491138e-08 -2.0477672e-08 -3.5942999e-08 -3.2052744e-08 -330.22821 0 Loop time of 0.635756 on 1 procs for 587 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 = -330.227433097 -330.228208796 -330.228208796 Force two-norm initial, final = 0.428294 6.6628e-11 Force max component initial, final = 0.393943 4.45437e-11 Final line search alpha, max atom move = 1 4.45437e-11 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51078 | 0.51078 | 0.51078 | 0.0 | 80.34 Neigh | 0.022424 | 0.022424 | 0.022424 | 0.0 | 3.53 Comm | 0.013861 | 0.013861 | 0.013861 | 0.0 | 2.18 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.00057626 | 0.00057626 | 0.00057626 | 0.0 | 0.09 Other | | 0.08801 | | | 13.84 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: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 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 : 698624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698624 -330.25941 -330.25941 -171.10415 44.778158 -135.74671 -422.34389 -330.25941 0 698700 -330.26078 -330.26078 -31.623844 -46.452687 -29.132378 -19.286467 -330.26078 0 698800 -330.2608 -330.2608 -0.39607481 -0.17309205 0.23836235 -1.2534947 -330.2608 0 698900 -330.26081 -330.26081 -0.011083611 0.0076685473 -0.028001108 -0.012918271 -330.26081 0 699000 -330.26081 -330.26081 -0.0020808886 -0.0016643055 -0.0025549164 -0.0020234439 -330.26081 0 699100 -330.26081 -330.26081 -1.9028945e-07 -2.1812734e-06 -1.0924652e-06 2.7028702e-06 -330.26081 0 699200 -330.26081 -330.26081 -1.5412799e-07 -1.706646e-07 -1.7450982e-07 -1.1720955e-07 -330.26081 0 699242 -330.26081 -330.26081 -3.9341192e-08 -6.3260555e-08 -8.0665891e-08 2.590287e-08 -330.26081 0 Loop time of 0.676255 on 1 procs for 618 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 = -330.259408884 -330.260805179 -330.260805179 Force two-norm initial, final = 0.572052 1.31715e-10 Force max component initial, final = 0.523403 9.99569e-11 Final line search alpha, max atom move = 1 9.99569e-11 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53009 | 0.53009 | 0.53009 | 0.0 | 78.39 Neigh | 0.049527 | 0.049527 | 0.049527 | 0.0 | 7.32 Comm | 0.027194 | 0.027194 | 0.027194 | 0.0 | 4.02 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00059748 | 0.00059748 | 0.00059748 | 0.0 | 0.09 Other | | 0.06874 | | | 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: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 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 : 699242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699242 -330.29842 -330.29842 -193.14743 95.205265 -166.34694 -508.3006 -330.29842 0 699300 -330.30044 -330.30044 5.5891802 14.814774 8.9274641 -6.974698 -330.30044 0 699400 -330.30048 -330.30048 1.4632797 1.7294281 1.0196882 1.640723 -330.30048 0 699500 -330.30049 -330.30049 -0.98243326 -1.0983671 -1.0372939 -0.81163873 -330.30049 0 699600 -330.30049 -330.30049 -0.17061276 -0.22513949 -0.11682183 -0.16987696 -330.30049 0 699700 -330.30049 -330.30049 -0.0047605642 -0.017381951 0.00060845181 0.0024918072 -330.30049 0 699800 -330.30049 -330.30049 0.00015622136 0.00020141716 0.00011249676 0.00015475015 -330.30049 0 699900 -330.30049 -330.30049 1.2598668e-07 1.8683511e-06 3.8129603e-06 -5.3033514e-06 -330.30049 0 700000 -330.30049 -330.30049 -1.2533819e-09 -9.0305801e-10 3.9474273e-11 -2.896562e-09 -330.30049 0 700018 -330.30049 -330.30049 -2.5623394e-09 1.2237697e-10 3.2229445e-09 -1.103234e-08 -330.30049 0 Loop time of 0.82682 on 1 procs for 776 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 = -330.298420301 -330.300485728 -330.300485728 Force two-norm initial, final = 0.695926 1.51321e-11 Force max component initial, final = 0.629841 1.36719e-11 Final line search alpha, max atom move = 1 1.36719e-11 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71443 | 0.71443 | 0.71443 | 0.0 | 86.41 Neigh | 0.029483 | 0.029483 | 0.029483 | 0.0 | 3.57 Comm | 0.018368 | 0.018368 | 0.018368 | 0.0 | 2.22 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.02 Modify | 0.00074267 | 0.00074267 | 0.00074267 | 0.0 | 0.09 Other | | 0.06364 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 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 : 700018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 700018 -330.34126 -330.34126 -210.2458 130.71495 -193.97235 -567.48 -330.34126 0 700100 -330.34389 -330.34389 8.4660019 1.9453921 11.600611 11.852003 -330.34389 0 700200 -330.34391 -330.34391 -1.7616951 -2.2721776 -0.79898805 -2.2139197 -330.34391 0 700300 -330.34391 -330.34391 -0.01380225 -0.2351012 0.33659485 -0.1429004 -330.34391 0 700385 -330.34391 -330.34391 0.0015179132 0.0017918989 0.0036073627 -0.00084552193 -330.34391 0 Loop time of 0.391322 on 1 procs for 367 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 = -330.341261388 -330.343906724 -330.343906724 Force two-norm initial, final = 0.785244 1.70669e-05 Force max component initial, final = 0.70306 4.46886e-06 Final line search alpha, max atom move = 1 4.46886e-06 Iterations, force evaluations = 367 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27555 | 0.27555 | 0.27555 | 0.0 | 70.41 Neigh | 0.039596 | 0.039596 | 0.039596 | 0.0 | 10.12 Comm | 0.038857 | 0.038857 | 0.038857 | 0.0 | 9.93 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.02 Modify | 0.01091 | 0.01091 | 0.01091 | 0.0 | 2.79 Other | | 0.02635 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14788 ave 14788 max 14788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14788 Ave neighs/atom = 127.483 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 : 700385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 700385 -330.3837 -330.3837 -215.83 149.7235 -216.8883 -580.3252 -330.3837 0 700400 -330.38615 -330.38615 -133.96145 -133.98731 -93.01956 -174.87747 -330.38615 0 700500 -330.38657 -330.38657 -1.2475845 1.7233308 -4.3078208 -1.1582636 -330.38657 0 700600 -330.38659 -330.38659 -0.28396661 0.32156783 0.010371279 -1.1838389 -330.38659 0 700700 -330.38659 -330.38659 -0.0065049617 0.012161879 0.0094345746 -0.041111338 -330.38659 0 700800 -330.38659 -330.38659 0.00064282518 -3.6286135e-05 -0.00062823586 0.0025929975 -330.38659 0 700900 -330.38659 -330.38659 1.5948524e-06 8.3019634e-05 -1.1682696e-05 -6.6552381e-05 -330.38659 0 701000 -330.38659 -330.38659 2.1436986e-08 2.1106716e-08 1.621607e-08 2.6988172e-08 -330.38659 0 701030 -330.38659 -330.38659 -3.264641e-08 -2.9349922e-08 -1.3049018e-07 6.1900873e-08 -330.38659 0 Loop time of 0.683869 on 1 procs for 645 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 = -330.383695972 -330.386585755 -330.386585755 Force two-norm initial, final = 0.814567 1.86508e-10 Force max component initial, final = 0.718851 1.6163e-10 Final line search alpha, max atom move = 1 1.6163e-10 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55017 | 0.55017 | 0.55017 | 0.0 | 80.45 Neigh | 0.043101 | 0.043101 | 0.043101 | 0.0 | 6.30 Comm | 0.035415 | 0.035415 | 0.035415 | 0.0 | 5.18 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00055265 | 0.00055265 | 0.00055265 | 0.0 | 0.08 Other | | 0.05451 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 73 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 701030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701030 -330.41989 -330.41989 -197.4036 158.78672 -229.97139 -521.02613 -330.41989 0 701100 -330.42236 -330.42236 5.7321588 2.9172103 1.855307 12.423959 -330.42236 0 701200 -330.4224 -330.4224 1.1633853 2.5827281 -0.38243885 1.2898667 -330.4224 0 701300 -330.4224 -330.4224 1.465739 0.39403579 1.6921893 2.3109918 -330.4224 0 701400 -330.4224 -330.4224 -0.22590924 -3.0460654 2.6672333 -0.29889565 -330.4224 0 701500 -330.4224 -330.4224 0.00095994174 -0.0010233683 -0.0075724639 0.011475658 -330.4224 0 701600 -330.4224 -330.4224 0.0044234343 0.0070559056 0.0070966096 -0.0008822121 -330.4224 0 701700 -330.4224 -330.4224 0.00020118623 -0.0021280139 0.004395617 -0.0016640445 -330.4224 0 701800 -330.4224 -330.4224 1.4215022e-08 7.2049358e-08 1.0512938e-07 -1.3453367e-07 -330.4224 0 701862 -330.4224 -330.4224 -1.4988056e-09 -4.768743e-08 5.1531778e-08 -8.3407653e-09 -330.4224 0 Loop time of 0.851835 on 1 procs for 832 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 = -330.419888621 -330.422404641 -330.422404641 Force two-norm initial, final = 0.754753 9.78099e-11 Force max component initial, final = 0.645282 6.38215e-11 Final line search alpha, max atom move = 1 6.38215e-11 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71999 | 0.71999 | 0.71999 | 0.0 | 84.52 Neigh | 0.040313 | 0.040313 | 0.040313 | 0.0 | 4.73 Comm | 0.019946 | 0.019946 | 0.019946 | 0.0 | 2.34 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.00067544 | 0.00067544 | 0.00067544 | 0.0 | 0.08 Other | | 0.07075 | | | 8.31 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: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 701862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701862 -330.44224 -330.44224 -141.56116 162.94184 -225.27989 -362.34543 -330.44224 0 701900 -330.44354 -330.44354 -15.587963 -31.7065 8.8732511 -23.930639 -330.44354 0 702000 -330.44367 -330.44367 1.0232527 1.3053655 -0.49142389 2.2558166 -330.44367 0 702100 -330.44367 -330.44367 -0.32481677 -1.4160318 0.9387359 -0.49715437 -330.44367 0 702200 -330.44367 -330.44367 -0.39097578 -0.079638295 -0.78889971 -0.30438935 -330.44367 0 702300 -330.44367 -330.44367 -0.020321613 -0.02282163 -0.0053972161 -0.032745993 -330.44367 0 702400 -330.44367 -330.44367 9.119153e-07 0.0002600708 -0.00066910207 0.00041176702 -330.44367 0 702500 -330.44367 -330.44367 0.00013786903 -0.00087225384 0.0010356924 0.0002501685 -330.44367 0 702564 -330.44367 -330.44367 -0.00025548479 0.00027995567 -0.00077201352 -0.00027439652 -330.44367 0 Loop time of 0.755926 on 1 procs for 702 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 = -330.442238122 -330.443673877 -330.443673877 Force two-norm initial, final = 0.581085 1.11891e-06 Force max component initial, final = 0.448684 9.56052e-07 Final line search alpha, max atom move = 1 9.56052e-07 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57628 | 0.57628 | 0.57628 | 0.0 | 76.23 Neigh | 0.059578 | 0.059578 | 0.059578 | 0.0 | 7.88 Comm | 0.024566 | 0.024566 | 0.024566 | 0.0 | 3.25 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.02 Modify | 0.00061464 | 0.00061464 | 0.00061464 | 0.0 | 0.08 Other | | 0.09476 | | | 12.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14797 ave 14797 max 14797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14797 Ave neighs/atom = 127.56 Neighbor list builds = 97 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 : 702564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702564 -330.44279 -330.44279 -34.426178 168.82924 -193.86815 -78.239629 -330.44279 0 702600 -330.44304 -330.44304 -0.73422763 -2.5087683 -3.2609865 3.5670719 -330.44304 0 702700 -330.44305 -330.44305 1.6647686 0.30945886 3.8113112 0.87353589 -330.44305 0 702800 -330.44305 -330.44305 1.6539787 2.8875286 -0.57772507 2.6521326 -330.44305 0 702900 -330.44305 -330.44305 0.31839039 -0.0040942699 0.64651224 0.31275319 -330.44305 0 703000 -330.44305 -330.44305 -0.32502156 -1.8101475 -0.36178804 1.1968709 -330.44305 0 703100 -330.44305 -330.44305 -0.018895577 0.17938574 -0.076044094 -0.16002837 -330.44305 0 703200 -330.44305 -330.44305 0.25371241 0.33806014 0.226749 0.19632808 -330.44305 0 703300 -330.44305 -330.44305 -0.0011083561 0.0027164782 -0.00028955871 -0.0057519876 -330.44305 0 703351 -330.44305 -330.44305 0.0088200464 0.0084351388 0.0082164588 0.0098085415 -330.44305 0 Loop time of 0.695538 on 1 procs for 787 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 = -330.442788775 -330.443052442 -330.443052442 Force two-norm initial, final = 0.336487 2.11193e-05 Force max component initial, final = 0.240032 1.21444e-05 Final line search alpha, max atom move = 1 1.21444e-05 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59791 | 0.59791 | 0.59791 | 0.0 | 85.96 Neigh | 0.008559 | 0.008559 | 0.008559 | 0.0 | 1.23 Comm | 0.017075 | 0.017075 | 0.017075 | 0.0 | 2.45 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00071931 | 0.00071931 | 0.00071931 | 0.0 | 0.10 Other | | 0.07114 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14793 ave 14793 max 14793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14793 Ave neighs/atom = 127.526 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 : 703351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703351 -330.41502 -330.41502 170.88913 226.64571 -142.58172 428.60339 -330.41502 0 703400 -330.41666 -330.41666 3.6879408 3.4449288 3.54052 4.0783737 -330.41666 0 703500 -330.41672 -330.41672 1.0821863 -3.5183933 7.6308302 -0.86587815 -330.41672 0 703600 -330.41673 -330.41673 1.4944985 4.7884347 0.35896368 -0.66390284 -330.41673 0 703700 -330.41673 -330.41673 0.4347357 1.0187201 -0.080616833 0.36610382 -330.41673 0 703800 -330.41673 -330.41673 0.080645935 0.11971439 0.07275807 0.049465345 -330.41673 0 703900 -330.41673 -330.41673 -0.00062372598 0.0033538035 -0.0017908009 -0.0034341805 -330.41673 0 704000 -330.41673 -330.41673 8.3339243e-05 9.8437659e-05 9.0624103e-05 6.0955968e-05 -330.41673 0 704100 -330.41673 -330.41673 -1.8269714e-08 -6.470007e-07 1.163643e-06 -5.7145145e-07 -330.41673 0 704200 -330.41673 -330.41673 5.5351041e-09 9.8102665e-09 1.2289877e-08 -5.4948313e-09 -330.41673 0 704224 -330.41673 -330.41673 2.9493898e-09 1.1211708e-08 5.4432118e-10 -2.9078599e-09 -330.41673 0 Loop time of 0.857857 on 1 procs for 873 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 = -330.415016336 -330.416726078 -330.416726078 Force two-norm initial, final = 0.645066 1.72939e-11 Force max component initial, final = 0.530644 1.3881e-11 Final line search alpha, max atom move = 1 1.3881e-11 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72538 | 0.72538 | 0.72538 | 0.0 | 84.56 Neigh | 0.023043 | 0.023043 | 0.023043 | 0.0 | 2.69 Comm | 0.032705 | 0.032705 | 0.032705 | 0.0 | 3.81 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.02 Modify | 0.00084805 | 0.00084805 | 0.00084805 | 0.0 | 0.10 Other | | 0.07569 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14769 ave 14769 max 14769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14769 Ave neighs/atom = 127.319 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 : 704224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 704224 -330.35784 -330.35784 369.8712 263.44824 -93.553361 939.71871 -330.35784 0 704300 -330.36426 -330.36426 0.11778872 0.4134571 -0.0027180995 -0.057372835 -330.36426 0 704400 -330.3643 -330.3643 -0.49648851 -0.2350911 2.0237189 -3.2780934 -330.3643 0 704500 -330.3643 -330.3643 0.84436475 1.9185252 -0.019803679 0.63437269 -330.3643 0 704600 -330.3643 -330.3643 -0.032068184 -0.025615861 -0.013685586 -0.056903105 -330.3643 0 704700 -330.3643 -330.3643 0.0015497931 -0.00016026868 0.0048716261 -6.197814e-05 -330.3643 0 704800 -330.3643 -330.3643 1.0573461e-05 2.2082161e-05 3.591454e-06 6.0467675e-06 -330.3643 0 704900 -330.3643 -330.3643 6.751977e-07 2.4510476e-07 -2.2527454e-06 4.0332337e-06 -330.3643 0 705000 -330.3643 -330.3643 -1.0634099e-09 -2.1316191e-09 3.092001e-09 -4.1506116e-09 -330.3643 0 705036 -330.3643 -330.3643 -7.0882867e-09 2.9834292e-08 -1.7254201e-08 -3.3844952e-08 -330.3643 0 Loop time of 0.710163 on 1 procs for 812 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 = -330.357841339 -330.36430123 -330.36430123 Force two-norm initial, final = 1.25786 6.04023e-11 Force max component initial, final = 1.1636 4.18985e-11 Final line search alpha, max atom move = 1 4.18985e-11 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59194 | 0.59194 | 0.59194 | 0.0 | 83.35 Neigh | 0.023836 | 0.023836 | 0.023836 | 0.0 | 3.36 Comm | 0.018856 | 0.018856 | 0.018856 | 0.0 | 2.66 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.02 Modify | 0.00071621 | 0.00071621 | 0.00071621 | 0.0 | 0.10 Other | | 0.07468 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14763 ave 14763 max 14763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14763 Ave neighs/atom = 127.267 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 : 705036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705036 -330.28102 -330.28102 463.10388 217.68227 -45.440359 1217.0697 -330.28102 0 705100 -330.29099 -330.29099 -11.545805 -15.895052 -27.021915 8.2795529 -330.29099 0 705200 -330.29115 -330.29115 36.980555 22.678597 25.843569 62.419499 -330.29115 0 705300 -330.29116 -330.29116 -0.57142514 -0.79739794 -0.30501746 -0.61186002 -330.29116 0 705400 -330.29116 -330.29116 -0.086373612 -0.0093158777 -0.12291532 -0.12688964 -330.29116 0 705500 -330.29116 -330.29116 -0.0062696761 -0.017091383 -0.018001291 0.016283646 -330.29116 0 705600 -330.29116 -330.29116 -0.0028008816 -0.0020063818 -0.0037999254 -0.0025963375 -330.29116 0 705700 -330.29116 -330.29116 -2.5928953e-05 9.4391374e-05 -6.8408381e-05 -0.00010376985 -330.29116 0 705722 -330.29116 -330.29116 -6.8164171e-06 -1.7531334e-05 -2.1902439e-06 -7.276737e-07 -330.29116 0 Loop time of 1.00041 on 1 procs for 686 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 = -330.281024586 -330.291160912 -330.291160912 Force two-norm initial, final = 1.5907 2.51827e-08 Force max component initial, final = 1.50743 2.17236e-08 Final line search alpha, max atom move = 1 2.17236e-08 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7849 | 0.7849 | 0.7849 | 0.0 | 78.46 Neigh | 0.060578 | 0.060578 | 0.060578 | 0.0 | 6.06 Comm | 0.032145 | 0.032145 | 0.032145 | 0.0 | 3.21 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.01 Modify | 0.00061202 | 0.00061202 | 0.00061202 | 0.0 | 0.06 Other | | 0.1221 | | | 12.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3426 ave 3426 max 3426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 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 : 705722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705722 -330.19352 -330.19352 496.66583 147.90979 -4.906606 1346.9943 -330.19352 0 705800 -330.20535 -330.20535 5.9655931 72.078932 -34.719693 -19.46246 -330.20535 0 705900 -330.20545 -330.20545 0.70509245 0.53952348 0.24844084 1.3273131 -330.20545 0 706000 -330.20546 -330.20546 0.25594013 0.98137612 -0.86980284 0.6562471 -330.20546 0 706100 -330.20546 -330.20546 -0.12944218 -0.070374526 -0.1827173 -0.13523471 -330.20546 0 706200 -330.20546 -330.20546 -0.00059539487 -0.0012909296 -0.0012089952 0.00071374015 -330.20546 0 706300 -330.20546 -330.20546 -7.5948178e-07 -4.3417475e-06 2.5003113e-06 -4.3700917e-07 -330.20546 0 Loop time of 0.701689 on 1 procs for 578 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 = -330.193516783 -330.205455664 -330.205455664 Force two-norm initial, final = 1.74371 7.20542e-09 Force max component initial, final = 1.66888 5.38226e-09 Final line search alpha, max atom move = 1 5.38226e-09 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5539 | 0.5539 | 0.5539 | 0.0 | 78.94 Neigh | 0.058975 | 0.058975 | 0.058975 | 0.0 | 8.40 Comm | 0.015772 | 0.015772 | 0.015772 | 0.0 | 2.25 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.01 Modify | 0.00065923 | 0.00065923 | 0.00065923 | 0.0 | 0.09 Other | | 0.07229 | | | 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: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 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 : 706300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 706300 -330.10251 -330.10251 495.4684 78.913253 22.142622 1385.3493 -330.10251 0 706400 -330.11471 -330.11471 -6.3923881 -7.7724961 -5.7221844 -5.6824838 -330.11471 0 706500 -330.11472 -330.11472 0.47755359 -0.098793545 1.3571097 0.17434466 -330.11472 0 706600 -330.11472 -330.11472 0.29189631 0.41495126 0.2490748 0.21166288 -330.11472 0 706700 -330.11472 -330.11472 0.11893294 0.33977378 0.10091337 -0.083888331 -330.11472 0 706800 -330.11472 -330.11472 0.10915175 -0.08874011 0.18723891 0.22895644 -330.11472 0 706900 -330.11472 -330.11472 0.16679768 0.055476746 0.14389529 0.301021 -330.11472 0 707000 -330.11472 -330.11472 0.1396745 0.20582302 0.26182078 -0.048620281 -330.11472 0 707100 -330.11472 -330.11472 -0.004373843 -0.0047513858 -0.0044097596 -0.0039603834 -330.11472 0 707200 -330.11472 -330.11472 -0.00013174958 -0.00013489713 -0.00011984687 -0.00014050475 -330.11472 0 707300 -330.11472 -330.11472 -4.8557671e-07 -4.9646545e-07 -4.4227249e-07 -5.1799221e-07 -330.11472 0 707400 -330.11472 -330.11472 -3.2586612e-08 -2.9989538e-08 -1.2573644e-07 5.7966143e-08 -330.11472 0 707500 -330.11472 -330.11472 5.4619282e-09 -8.1380585e-09 9.9588775e-09 1.4564966e-08 -330.11472 0 707504 -330.11472 -330.11472 1.5632211e-08 2.3017795e-08 -6.6288122e-10 2.4541719e-08 -330.11472 0 Loop time of 1.24963 on 1 procs for 1204 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 = -330.102508568 -330.114721344 -330.114721344 Force two-norm initial, final = 1.78559 4.50895e-11 Force max component initial, final = 1.717 3.04095e-11 Final line search alpha, max atom move = 1 3.04095e-11 Iterations, force evaluations = 1204 2408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.036 | 1.036 | 1.036 | 0.0 | 82.90 Neigh | 0.03673 | 0.03673 | 0.03673 | 0.0 | 2.94 Comm | 0.063881 | 0.063881 | 0.063881 | 0.0 | 5.11 Output | 0.0002265 | 0.0002265 | 0.0002265 | 0.0 | 0.02 Modify | 0.001219 | 0.001219 | 0.001219 | 0.0 | 0.10 Other | | 0.1116 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 Neighbor list builds = 88 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 707504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707504 -330.01351 -330.01351 475.29118 25.792044 38.800294 1361.2812 -330.01351 0 707600 -330.02488 -330.02488 -1.5596991 -2.6273961 -2.7264732 0.67477183 -330.02488 0 707700 -330.02494 -330.02494 2.8842014 6.4579798 -0.39623789 2.5908623 -330.02494 0 707800 -330.02494 -330.02494 0.055637849 0.26836957 0.16232016 -0.26377619 -330.02494 0 707900 -330.02494 -330.02494 -0.29811173 -0.37948873 -0.30691587 -0.2079306 -330.02494 0 708000 -330.02494 -330.02494 -0.013212094 -0.042351856 0.031405182 -0.028689607 -330.02494 0 708100 -330.02494 -330.02494 -0.014849609 -0.0075101895 -0.012075083 -0.024963553 -330.02494 0 708200 -330.02494 -330.02494 -0.0052258021 -0.005304131 -0.01125904 0.00088576428 -330.02494 0 708300 -330.02494 -330.02494 6.7320417e-07 -2.8409473e-06 -1.4642509e-05 1.9503069e-05 -330.02494 0 708367 -330.02494 -330.02494 -5.7956894e-06 -5.9070505e-06 -5.1641206e-06 -6.315897e-06 -330.02494 0 Loop time of 0.751918 on 1 procs for 863 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 = -330.013511993 -330.024936972 -330.024936972 Force two-norm initial, final = 1.7514 1.2543e-08 Force max component initial, final = 1.68778 7.82906e-09 Final line search alpha, max atom move = 1 7.82906e-09 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61517 | 0.61517 | 0.61517 | 0.0 | 81.81 Neigh | 0.037869 | 0.037869 | 0.037869 | 0.0 | 5.04 Comm | 0.023463 | 0.023463 | 0.023463 | 0.0 | 3.12 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.00091028 | 0.00091028 | 0.00091028 | 0.0 | 0.12 Other | | 0.07435 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 92 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 708367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708367 -329.93065 -329.93065 445.42319 -3.7608835 49.972911 1290.0575 -329.93065 0 708400 -329.94018 -329.94018 -18.327158 10.553586 -34.404819 -31.130242 -329.94018 0 708500 -329.94061 -329.94061 5.5130332 3.1976288 8.5214269 4.8200438 -329.94061 0 708600 -329.94063 -329.94063 -0.1199767 -0.26895284 0.0030858239 -0.094063095 -329.94063 0 708700 -329.94063 -329.94063 -0.25956527 -0.54300166 -0.095867787 -0.13982635 -329.94063 0 708800 -329.94063 -329.94063 0.31048625 0.2009769 0.4919569 0.23852495 -329.94063 0 708900 -329.94063 -329.94063 0.00035874695 0.0016704013 0.00031527127 -0.00090943176 -329.94063 0 709000 -329.94063 -329.94063 0.0011367479 0.0013765255 0.00067063656 0.0013630815 -329.94063 0 709026 -329.94063 -329.94063 5.5185955e-06 2.3746559e-05 -1.8871355e-05 1.1680582e-05 -329.94063 0 Loop time of 0.829303 on 1 procs for 659 steps with 116 atoms 67.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.9306519 -329.940626441 -329.940626441 Force two-norm initial, final = 1.65871 5.99264e-08 Force max component initial, final = 1.60005 2.94695e-08 Final line search alpha, max atom move = 1 2.94695e-08 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64079 | 0.64079 | 0.64079 | 0.0 | 77.27 Neigh | 0.046729 | 0.046729 | 0.046729 | 0.0 | 5.63 Comm | 0.051115 | 0.051115 | 0.051115 | 0.0 | 6.16 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.02 Modify | 0.00065279 | 0.00065279 | 0.00065279 | 0.0 | 0.08 Other | | 0.08988 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 125 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 : 709026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709026 -329.92265 -329.92265 86.82391 31.493669 -36.603129 265.58119 -329.92265 0 709100 -329.92306 -329.92306 -5.4353304 -1.4165688 -6.2045593 -8.6848631 -329.92306 0 709200 -329.92307 -329.92307 0.00075625973 -0.0040099214 0.080753212 -0.074474512 -329.92307 0 709300 -329.92307 -329.92307 -0.0009979567 0.0074966022 -0.0089972101 -0.0014932622 -329.92307 0 709340 -329.92307 -329.92307 -0.00023263335 0.00071017642 -0.00063847796 -0.00076959852 -329.92307 0 Loop time of 0.355975 on 1 procs for 314 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 = -329.922650507 -329.923067143 -329.923067143 Force two-norm initial, final = 0.345147 4.85922e-06 Force max component initial, final = 0.329516 1.19667e-06 Final line search alpha, max atom move = 1 1.19667e-06 Iterations, force evaluations = 314 628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29362 | 0.29362 | 0.29362 | 0.0 | 82.48 Neigh | 0.015738 | 0.015738 | 0.015738 | 0.0 | 4.42 Comm | 0.0078986 | 0.0078986 | 0.0078986 | 0.0 | 2.22 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00029802 | 0.00029802 | 0.00029802 | 0.0 | 0.08 Other | | 0.03835 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 709340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709340 -329.83874 -329.83874 407.73754 -16.336205 49.884426 1189.6644 -329.83874 0 709400 -329.84682 -329.84682 64.703284 47.102928 63.21721 83.789715 -329.84682 0 709500 -329.84696 -329.84696 1.2506419 3.2937851 -2.0378929 2.4960334 -329.84696 0 709600 -329.84696 -329.84696 0.067743762 0.035704867 -0.046592554 0.21411897 -329.84696 0 709700 -329.84696 -329.84696 -0.028800617 -0.046541199 -0.045583885 0.005723234 -329.84696 0 709800 -329.84696 -329.84696 -0.0001904502 -0.00030678268 -9.3552691e-05 -0.00017101524 -329.84696 0 709818 -329.84696 -329.84696 -1.4141075e-05 7.3359261e-05 4.4025798e-05 -0.00015980828 -329.84696 0 Loop time of 0.398794 on 1 procs for 478 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.838743654 -329.846963931 -329.846963931 Force two-norm initial, final = 1.52883 2.98182e-07 Force max component initial, final = 1.47617 1.98268e-07 Final line search alpha, max atom move = 1 1.98268e-07 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31081 | 0.31081 | 0.31081 | 0.0 | 77.94 Neigh | 0.038313 | 0.038313 | 0.038313 | 0.0 | 9.61 Comm | 0.013327 | 0.013327 | 0.013327 | 0.0 | 3.34 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.0004487 | 0.0004487 | 0.0004487 | 0.0 | 0.11 Other | | 0.0358 | | | 8.98 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: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 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 : 709818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709818 -329.77467 -329.77467 345.90444 -41.932063 42.952924 1036.6925 -329.77467 0 709900 -329.78075 -329.78075 -12.620792 -21.377779 -9.862523 -6.6220742 -329.78075 0 710000 -329.78082 -329.78082 0.29723014 0.45345466 0.115869 0.32236676 -329.78082 0 710100 -329.78082 -329.78082 0.26096581 0.79721228 -0.56166508 0.54735022 -329.78082 0 710200 -329.78082 -329.78082 0.39865721 0.67140196 -0.61485466 1.1394243 -329.78082 0 710300 -329.78082 -329.78082 -0.018359108 -0.0091981133 -0.0099806807 -0.03589853 -329.78082 0 710400 -329.78082 -329.78082 -0.00080468448 -0.0019523599 0.00081272939 -0.0012744229 -329.78082 0 710500 -329.78082 -329.78082 -3.5061004e-07 8.8431541e-06 -3.1421009e-06 -6.7528833e-06 -329.78082 0 710600 -329.78082 -329.78082 -2.5041176e-07 -1.7405264e-07 -2.7888379e-07 -2.9829884e-07 -329.78082 0 710700 -329.78082 -329.78082 -2.2402533e-09 -2.2006045e-09 -1.5388728e-09 -2.9812825e-09 -329.78082 0 710706 -329.78082 -329.78082 -5.0772047e-09 -1.4623159e-08 -1.5514026e-09 9.4294775e-10 -329.78082 0 Loop time of 0.922206 on 1 procs for 888 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 = -329.774669264 -329.780818228 -329.780818228 Force two-norm initial, final = 1.33262 1.93173e-11 Force max component initial, final = 1.28679 1.81589e-11 Final line search alpha, max atom move = 1 1.81589e-11 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76007 | 0.76007 | 0.76007 | 0.0 | 82.42 Neigh | 0.03609 | 0.03609 | 0.03609 | 0.0 | 3.91 Comm | 0.029972 | 0.029972 | 0.029972 | 0.0 | 3.25 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00083637 | 0.00083637 | 0.00083637 | 0.0 | 0.09 Other | | 0.09507 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 96 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 710706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710706 -329.72044 -329.72044 279.3278 -60.362664 30.374721 867.97135 -329.72044 0 710800 -329.72468 -329.72468 3.1962035 -15.928116 22.551549 2.9651772 -329.72468 0 710900 -329.72471 -329.72471 -5.0029822 -8.4944272 -7.1488589 0.63433951 -329.72471 0 711000 -329.72471 -329.72471 -1.4502692 -2.9933993 -0.64457996 -0.7128284 -329.72471 0 711100 -329.72471 -329.72471 -0.60290494 -0.51815979 -0.12745698 -1.1630981 -329.72471 0 711200 -329.72472 -329.72472 -0.077412329 -0.001329716 0.14834777 -0.37925504 -329.72472 0 711300 -329.72472 -329.72472 -0.12786649 -0.087737787 -0.098548395 -0.19731329 -329.72472 0 711400 -329.72472 -329.72472 -0.048575662 -0.018682381 -0.079510322 -0.047534285 -329.72472 0 711500 -329.72472 -329.72472 -0.0010864705 -0.0036062164 -0.0018652731 0.0022120781 -329.72472 0 711600 -329.72472 -329.72472 9.6261869e-05 -2.3924143e-05 -0.00028464539 0.00059735514 -329.72472 0 711694 -329.72472 -329.72472 1.7654141e-07 -1.9065293e-06 4.720244e-06 -2.2840905e-06 -329.72472 0 Loop time of 0.731089 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 = -329.72043938 -329.7247156 -329.7247156 Force two-norm initial, final = 1.11692 6.96058e-09 Force max component initial, final = 1.07767 5.86184e-09 Final line search alpha, max atom move = 1 5.86184e-09 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60634 | 0.60634 | 0.60634 | 0.0 | 82.94 Neigh | 0.034271 | 0.034271 | 0.034271 | 0.0 | 4.69 Comm | 0.022529 | 0.022529 | 0.022529 | 0.0 | 3.08 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.02 Modify | 0.00085187 | 0.00085187 | 0.00085187 | 0.0 | 0.12 Other | | 0.06693 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 99 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 711694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711694 -329.67585 -329.67585 216.49371 -62.477579 17.020965 694.93775 -329.67585 0 711700 -329.67767 -329.67767 93.14437 128.25184 -12.166348 163.34762 -329.67767 0 711800 -329.67858 -329.67858 -6.8522707 -17.520442 1.4747736 -4.5111438 -329.67858 0 711900 -329.67859 -329.67859 0.98832093 0.85202183 0.86178076 1.2511602 -329.67859 0 712000 -329.67859 -329.67859 0.91456186 0.39288782 0.85283468 1.4979631 -329.67859 0 712100 -329.67859 -329.67859 -0.29176909 -0.73956404 -0.30029219 0.16454895 -329.67859 0 712200 -329.67859 -329.67859 -0.13935692 -0.29238377 -0.1630873 0.037400293 -329.67859 0 712300 -329.67859 -329.67859 -0.13246745 -0.11829642 -0.23038577 -0.048720158 -329.67859 0 712400 -329.67859 -329.67859 0.0097244991 0.015093263 0.0082499207 0.0058303133 -329.67859 0 712500 -329.67859 -329.67859 -0.00027273696 -0.0019065267 9.7578559e-05 0.00099073725 -329.67859 0 712600 -329.67859 -329.67859 -8.125226e-06 -3.5467938e-05 -3.9747177e-06 1.5066978e-05 -329.67859 0 712642 -329.67859 -329.67859 -1.3869963e-07 -1.0280476e-07 -1.5326441e-07 -1.6002972e-07 -329.67859 0 Loop time of 1.26344 on 1 procs for 948 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 = -329.675848293 -329.678587969 -329.678587969 Force two-norm initial, final = 0.895316 3.12854e-10 Force max component initial, final = 0.86304 1.98724e-10 Final line search alpha, max atom move = 1 1.98724e-10 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.066 | 1.066 | 1.066 | 0.0 | 84.37 Neigh | 0.05258 | 0.05258 | 0.05258 | 0.0 | 4.16 Comm | 0.022193 | 0.022193 | 0.022193 | 0.0 | 1.76 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.01 Modify | 0.00090289 | 0.00090289 | 0.00090289 | 0.0 | 0.07 Other | | 0.1216 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14669 ave 14669 max 14669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14669 Ave neighs/atom = 126.457 Neighbor list builds = 74 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 712642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712642 -329.64104 -329.64104 162.44224 -43.581198 6.1210975 524.78681 -329.64104 0 712700 -329.64259 -329.64259 -5.8378897 5.3989949 16.079729 -38.992393 -329.64259 0 712800 -329.64262 -329.64262 -0.8454208 -0.044055324 -0.87455974 -1.6176473 -329.64262 0 712900 -329.64262 -329.64262 -0.51531751 0.026070628 -1.1437676 -0.42825559 -329.64262 0 713000 -329.64262 -329.64262 -0.034670726 -0.089330309 -0.06688503 0.052203162 -329.64262 0 713100 -329.64262 -329.64262 0.033057658 0.039109489 0.026168079 0.033895405 -329.64262 0 713200 -329.64262 -329.64262 7.7464265e-05 -0.00020734424 0.00030492916 0.00013480787 -329.64262 0 713300 -329.64262 -329.64262 5.5382663e-06 3.3125614e-05 7.2245673e-06 -2.3735382e-05 -329.64262 0 713400 -329.64262 -329.64262 1.7301114e-09 1.7502568e-08 1.140643e-08 -2.3718664e-08 -329.64262 0 713451 -329.64262 -329.64262 1.9434647e-09 2.6763527e-08 -7.3531844e-09 -1.3579948e-08 -329.64262 0 Loop time of 0.841536 on 1 procs for 809 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 = -329.64104356 -329.642617707 -329.642617707 Force two-norm initial, final = 0.675682 3.87053e-11 Force max component initial, final = 0.651852 3.32506e-11 Final line search alpha, max atom move = 1 3.32506e-11 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6455 | 0.6455 | 0.6455 | 0.0 | 76.70 Neigh | 0.072695 | 0.072695 | 0.072695 | 0.0 | 8.64 Comm | 0.036126 | 0.036126 | 0.036126 | 0.0 | 4.29 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00080204 | 0.00080204 | 0.00080204 | 0.0 | 0.10 Other | | 0.08626 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14667 ave 14667 max 14667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14667 Ave neighs/atom = 126.44 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 : 713451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713451 -329.61662 -329.61662 115.7789 -11.053846 -0.62079877 359.01135 -329.61662 0 713500 -329.61735 -329.61735 -4.5885504 -6.8044433 -3.2247949 -3.7364129 -329.61735 0 713600 -329.61737 -329.61737 0.26660964 0.30093016 0.99382963 -0.49493086 -329.61737 0 713700 -329.61737 -329.61737 0.15226219 0.059655222 0.27156214 0.1255692 -329.61737 0 713800 -329.61737 -329.61737 0.070305072 -0.016342189 0.0815107 0.1457467 -329.61737 0 713900 -329.61737 -329.61737 -0.007069676 0.00011767616 0.032290264 -0.053616968 -329.61737 0 714000 -329.61737 -329.61737 0.00081845684 0.00083837224 0.00074738171 0.00086961655 -329.61737 0 714100 -329.61737 -329.61737 -0.00017272569 -3.7312412e-05 -0.00039193743 -8.8927246e-05 -329.61737 0 714200 -329.61737 -329.61737 1.8725422e-06 1.6598988e-06 2.2334205e-06 1.7243074e-06 -329.61737 0 714300 -329.61737 -329.61737 -6.3800402e-08 -2.0641807e-07 -5.8022696e-08 7.3039561e-08 -329.61737 0 714342 -329.61737 -329.61737 -3.7998057e-10 -3.9744556e-10 6.6167951e-10 -1.4041757e-09 -329.61737 0 Loop time of 0.84218 on 1 procs for 891 steps with 116 atoms 82.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.616616928 -329.617368378 -329.617368378 Force two-norm initial, final = 0.461138 4.36296e-12 Force max component initial, final = 0.446001 1.74436e-12 Final line search alpha, max atom move = 1 1.74436e-12 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67403 | 0.67403 | 0.67403 | 0.0 | 80.03 Neigh | 0.045569 | 0.045569 | 0.045569 | 0.0 | 5.41 Comm | 0.021217 | 0.021217 | 0.021217 | 0.0 | 2.52 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.02 Modify | 0.00088215 | 0.00088215 | 0.00088215 | 0.0 | 0.10 Other | | 0.1003 | | | 11.91 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: 14659 ave 14659 max 14659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14659 Ave neighs/atom = 126.371 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 : 714342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714342 -329.60337 -329.60337 66.872812 10.70931 -2.7338177 192.64294 -329.60337 0 714400 -329.6036 -329.6036 4.9010031 4.3804751 3.5499115 6.7726225 -329.6036 0 714500 -329.6036 -329.6036 1.1370973 2.4272269 1.5336889 -0.54962381 -329.6036 0 714600 -329.6036 -329.6036 0.36453488 0.073784003 0.46589373 0.5539269 -329.6036 0 714700 -329.6036 -329.6036 0.13402715 0.16975042 0.10056796 0.13176307 -329.6036 0 714800 -329.6036 -329.6036 0.0016342947 -0.0035367518 -0.0014077158 0.0098473516 -329.6036 0 714874 -329.6036 -329.6036 0.0016578023 0.0049420909 0.0045129448 -0.0044816287 -329.6036 0 Loop time of 0.74437 on 1 procs for 532 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 = -329.603373302 -329.60360342 -329.60360342 Force two-norm initial, final = 0.248148 1.00737e-05 Force max component initial, final = 0.239346 6.14054e-06 Final line search alpha, max atom move = 1 6.14054e-06 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63602 | 0.63602 | 0.63602 | 0.0 | 85.44 Neigh | 0.021316 | 0.021316 | 0.021316 | 0.0 | 2.86 Comm | 0.042663 | 0.042663 | 0.042663 | 0.0 | 5.73 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.01 Modify | 0.00055933 | 0.00055933 | 0.00055933 | 0.0 | 0.08 Other | | 0.04372 | | | 5.87 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: 14659 ave 14659 max 14659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14659 Ave neighs/atom = 126.371 Neighbor list builds = 50 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 714874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714874 -329.60183 -329.60183 7.9917213 3.3875092 -1.5118487 22.099503 -329.60183 0 714900 -329.60185 -329.60185 -0.64799859 -0.086267838 -1.2586609 -0.59906701 -329.60185 0 715000 -329.60185 -329.60185 -0.099851892 -0.032992956 -0.059980777 -0.20658194 -329.60185 0 715100 -329.60185 -329.60185 -0.0079580899 0.020422204 -0.024347643 -0.019948831 -329.60185 0 715200 -329.60185 -329.60185 -0.00039123721 -0.00068817535 0.0017846029 -0.0022701392 -329.60185 0 715254 -329.60185 -329.60185 -1.5147242e-06 0.00029855639 -7.7772357e-05 -0.00022532821 -329.60185 0 Loop time of 0.550133 on 1 procs for 380 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 = -329.601832675 -329.60184915 -329.60184915 Force two-norm initial, final = 0.0326893 4.81123e-07 Force max component initial, final = 0.0274588 3.7096e-07 Final line search alpha, max atom move = 1 3.7096e-07 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46181 | 0.46181 | 0.46181 | 0.0 | 83.94 Neigh | 0.02113 | 0.02113 | 0.02113 | 0.0 | 3.84 Comm | 0.024959 | 0.024959 | 0.024959 | 0.0 | 4.54 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.01 Modify | 0.00039339 | 0.00039339 | 0.00039339 | 0.0 | 0.07 Other | | 0.04177 | | | 7.59 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: 14655 ave 14655 max 14655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14655 Ave neighs/atom = 126.336 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 : 715254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715254 -329.61204 -329.61204 -51.510643 -10.328135 0.37022995 -144.57402 -329.61204 0 715300 -329.61218 -329.61218 -1.6373455 -0.35218811 -2.6106658 -1.9491825 -329.61218 0 715400 -329.61218 -329.61218 -0.18674841 -0.92756928 1.0769266 -0.70960255 -329.61218 0 715500 -329.61218 -329.61218 -0.58048642 -1.3115134 0.36494212 -0.79488798 -329.61218 0 715600 -329.61218 -329.61218 0.057212707 0.081798239 0.38103365 -0.29119377 -329.61218 0 715700 -329.61218 -329.61218 0.00015369624 0.00059151045 0.00026758104 -0.00039800276 -329.61218 0 715800 -329.61218 -329.61218 1.2334826e-05 5.1870252e-05 2.0217186e-05 -3.508296e-05 -329.61218 0 715900 -329.61218 -329.61218 5.4455766e-07 4.7927301e-07 4.9994125e-07 6.5445871e-07 -329.61218 0 715970 -329.61218 -329.61218 3.8999595e-08 2.5405923e-08 5.3081937e-08 3.8510924e-08 -329.61218 0 Loop time of 0.515525 on 1 procs for 716 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.612041888 -329.612178787 -329.612178787 Force two-norm initial, final = 0.186461 9.49256e-11 Force max component initial, final = 0.179636 6.59514e-11 Final line search alpha, max atom move = 1 6.59514e-11 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44112 | 0.44112 | 0.44112 | 0.0 | 85.57 Neigh | 0.0094159 | 0.0094159 | 0.0094159 | 0.0 | 1.83 Comm | 0.015327 | 0.015327 | 0.015327 | 0.0 | 2.97 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.03 Modify | 0.00064301 | 0.00064301 | 0.00064301 | 0.0 | 0.12 Other | | 0.04889 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14663 ave 14663 max 14663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14663 Ave neighs/atom = 126.405 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 : 715970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715970 -329.63365 -329.63365 -98.741747 1.7760681 0.013571032 -298.01488 -329.63365 0 716000 -329.63418 -329.63418 -16.669629 -6.4050007 -28.577178 -15.026709 -329.63418 0 716100 -329.6342 -329.6342 2.0906623 2.9587927 2.0473896 1.2658046 -329.6342 0 716200 -329.6342 -329.6342 0.1467954 -0.35139919 0.72558209 0.066203295 -329.6342 0 716300 -329.6342 -329.6342 0.037365027 0.090577506 0.15151827 -0.1300007 -329.6342 0 716400 -329.6342 -329.6342 -0.007034684 -0.0028500278 -0.018305352 5.1328078e-05 -329.6342 0 716500 -329.6342 -329.6342 -0.00018421215 -0.003580534 0.0017787837 0.0012491138 -329.6342 0 716600 -329.6342 -329.6342 0.00024777002 0.00022454774 -0.00014540814 0.00066417045 -329.6342 0 716700 -329.6342 -329.6342 -4.5005025e-07 3.0608025e-05 5.0212687e-06 -3.6979444e-05 -329.6342 0 716800 -329.6342 -329.6342 2.6715117e-09 1.6399417e-09 8.5168433e-09 -2.1422498e-09 -329.6342 0 716806 -329.6342 -329.6342 6.6003395e-09 1.389075e-08 -4.7809291e-10 6.3883614e-09 -329.6342 0 Loop time of 0.619633 on 1 procs for 836 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 = -329.633648979 -329.634204474 -329.634204474 Force two-norm initial, final = 0.3827 2.17754e-11 Force max component initial, final = 0.370271 1.72569e-11 Final line search alpha, max atom move = 1 1.72569e-11 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52186 | 0.52186 | 0.52186 | 0.0 | 84.22 Neigh | 0.020828 | 0.020828 | 0.020828 | 0.0 | 3.36 Comm | 0.018558 | 0.018558 | 0.018558 | 0.0 | 2.99 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.03 Modify | 0.00076199 | 0.00076199 | 0.00076199 | 0.0 | 0.12 Other | | 0.05747 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14675 ave 14675 max 14675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14675 Ave neighs/atom = 126.509 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 : 716806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716806 -329.66598 -329.66598 -138.08744 31.999388 -4.5196082 -441.74211 -329.66598 0 716900 -329.66721 -329.66721 -0.49867809 -1.0147721 1.3940974 -1.8753596 -329.66721 0 717000 -329.66722 -329.66722 0.10460792 -0.2643508 -0.31820385 0.8963784 -329.66722 0 717100 -329.66722 -329.66722 0.0093295679 -0.31061678 -0.04013227 0.37873775 -329.66722 0 717200 -329.66722 -329.66722 0.0017152694 -0.040708602 -0.024158219 0.070012628 -329.66722 0 717300 -329.66722 -329.66722 -0.00027272404 0.00063407274 -0.00042510169 -0.0010271432 -329.66722 0 717400 -329.66722 -329.66722 -0.00039132739 -0.00016737134 -0.00040888768 -0.00059772313 -329.66722 0 717469 -329.66722 -329.66722 -2.8404709e-05 -6.0139578e-05 -3.6699567e-05 1.1625018e-05 -329.66722 0 Loop time of 0.717697 on 1 procs for 663 steps with 116 atoms 69.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.665983841 -329.667221077 -329.667221077 Force two-norm initial, final = 0.568513 9.4375e-08 Force max component initial, final = 0.548795 7.47003e-08 Final line search alpha, max atom move = 1 7.47003e-08 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63241 | 0.63241 | 0.63241 | 0.0 | 88.12 Neigh | 0.022088 | 0.022088 | 0.022088 | 0.0 | 3.08 Comm | 0.015138 | 0.015138 | 0.015138 | 0.0 | 2.11 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.01 Modify | 0.00060773 | 0.00060773 | 0.00060773 | 0.0 | 0.08 Other | | 0.04736 | | | 6.60 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: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 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 : 717469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 717469 -329.70847 -329.70847 -181.60524 53.461621 -13.242713 -585.03462 -329.70847 0 717500 -329.71059 -329.71059 21.722453 26.249271 48.148502 -9.2304123 -329.71059 0 717600 -329.71068 -329.71068 -1.8911001 -2.0385666 -4.568335 0.93360141 -329.71068 0 717700 -329.71068 -329.71068 -0.91360788 0.10825398 -2.3850214 -0.46405619 -329.71068 0 717800 -329.71068 -329.71068 -0.31862932 0.25563274 -0.41402163 -0.79749906 -329.71068 0 717900 -329.71068 -329.71068 -0.020476812 -0.10688929 0.10011755 -0.054658695 -329.71068 0 718000 -329.71068 -329.71068 -0.00027085152 -0.00010192088 -0.00035158398 -0.00035904968 -329.71068 0 718100 -329.71068 -329.71068 4.6862844e-06 -2.4632346e-05 3.6519812e-06 3.5039217e-05 -329.71068 0 718200 -329.71068 -329.71068 -9.4739351e-06 5.7598119e-07 -1.2237653e-05 -1.6760134e-05 -329.71068 0 718300 -329.71068 -329.71068 4.1534662e-08 4.8926408e-08 7.6929823e-09 6.7984597e-08 -329.71068 0 718363 -329.71068 -329.71068 -3.6456163e-09 -2.3987821e-09 -4.2591765e-09 -4.2788903e-09 -329.71068 0 Loop time of 0.987815 on 1 procs for 894 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 = -329.708467901 -329.710681459 -329.710681459 Force two-norm initial, final = 0.753912 1.04443e-11 Force max component initial, final = 0.726719 5.31556e-12 Final line search alpha, max atom move = 1 5.31556e-12 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84661 | 0.84661 | 0.84661 | 0.0 | 85.71 Neigh | 0.045866 | 0.045866 | 0.045866 | 0.0 | 4.64 Comm | 0.021029 | 0.021029 | 0.021029 | 0.0 | 2.13 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.02 Modify | 0.00081658 | 0.00081658 | 0.00081658 | 0.0 | 0.08 Other | | 0.07333 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 718363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718363 -329.76101 -329.76101 -234.29195 53.468295 -24.754338 -731.58981 -329.76101 0 718400 -329.76439 -329.76439 2.2664974 1.4581397 -2.6523334 7.993686 -329.76439 0 718500 -329.76455 -329.76455 3.4826692 7.8307003 -4.7240342 7.3413416 -329.76455 0 718600 -329.76455 -329.76455 -0.45653663 -0.53198068 -0.55035745 -0.28727176 -329.76455 0 718700 -329.76455 -329.76455 -0.018064549 0.20038569 0.05912941 -0.31370874 -329.76455 0 718800 -329.76455 -329.76455 -0.0069472861 0.013478848 -0.22595501 0.1916343 -329.76455 0 718900 -329.76455 -329.76455 0.00053558275 0.00033141803 0.0003995947 0.00087573552 -329.76455 0 719000 -329.76455 -329.76455 2.1828083e-06 -6.5876331e-05 6.1407726e-05 1.1017031e-05 -329.76455 0 719100 -329.76455 -329.76455 9.8241589e-09 1.2640887e-08 -3.2442107e-09 2.0075801e-08 -329.76455 0 719111 -329.76455 -329.76455 1.185639e-06 1.4440302e-06 9.0687107e-07 1.2060158e-06 -329.76455 0 Loop time of 0.702368 on 1 procs for 748 steps with 116 atoms 82.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.76101406 -329.764548213 -329.764548213 Force two-norm initial, final = 0.941323 2.59585e-09 Force max component initial, final = 0.90861 1.79282e-09 Final line search alpha, max atom move = 1 1.79282e-09 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56308 | 0.56308 | 0.56308 | 0.0 | 80.17 Neigh | 0.038266 | 0.038266 | 0.038266 | 0.0 | 5.45 Comm | 0.037035 | 0.037035 | 0.037035 | 0.0 | 5.27 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.02 Modify | 0.00071359 | 0.00071359 | 0.00071359 | 0.0 | 0.10 Other | | 0.06313 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 86 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 719111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 719111 -329.82407 -329.82407 -292.56405 35.722883 -36.536457 -876.87857 -329.82407 0 719200 -329.82923 -329.82923 3.2345899 2.4225581 9.2570818 -1.9758703 -329.82923 0 719300 -329.82926 -329.82926 -0.67840509 -1.0143378 -0.69158319 -0.32929427 -329.82926 0 719400 -329.82926 -329.82926 -0.31969848 -0.44269543 -0.19008735 -0.32631266 -329.82926 0 719500 -329.82926 -329.82926 0.10862104 0.11021077 0.10813722 0.10751515 -329.82926 0 719600 -329.82926 -329.82926 -0.00084963699 0.00027648595 -0.00059986475 -0.0022255322 -329.82926 0 719700 -329.82926 -329.82926 1.600633e-07 -1.7058451e-06 1.7360048e-06 4.500302e-07 -329.82926 0 719800 -329.82926 -329.82926 -9.9153142e-09 -2.596161e-08 -1.5861153e-08 1.207682e-08 -329.82926 0 719900 -329.82926 -329.82926 -2.6152975e-09 -3.8888662e-09 -1.5589586e-09 -2.3980678e-09 -329.82926 0 719918 -329.82926 -329.82926 -1.424876e-08 -4.3001682e-08 -5.7670007e-09 6.0224018e-09 -329.82926 0 Loop time of 0.732873 on 1 procs for 807 steps with 116 atoms 83.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.824071389 -329.829264049 -329.829264049 Force two-norm initial, final = 1.12623 5.50953e-11 Force max component initial, final = 1.08881 5.33721e-11 Final line search alpha, max atom move = 1 5.33721e-11 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62115 | 0.62115 | 0.62115 | 0.0 | 84.76 Neigh | 0.03668 | 0.03668 | 0.03668 | 0.0 | 5.01 Comm | 0.019629 | 0.019629 | 0.019629 | 0.0 | 2.68 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00071669 | 0.00071669 | 0.00071669 | 0.0 | 0.10 Other | | 0.05456 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 719918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 719918 -329.89824 -329.89824 -347.00543 10.696003 -44.676927 -1007.0354 -329.89824 0 720000 -329.90521 -329.90521 -14.335245 -8.8490184 -23.573411 -10.583305 -329.90521 0 720100 -329.90528 -329.90528 -0.91306241 -0.51195461 -1.3067675 -0.92046511 -329.90528 0 720200 -329.90528 -329.90528 0.54647867 0.776005 0.50623309 0.35719791 -329.90528 0 720300 -329.90528 -329.90528 0.0065658044 0.14157452 -0.22467756 0.10280045 -329.90528 0 720400 -329.90528 -329.90528 0.089855338 0.019005288 0.15017968 0.10038105 -329.90528 0 720500 -329.90528 -329.90528 0.013463571 0.012683534 0.013271971 0.014435209 -329.90528 0 720592 -329.90528 -329.90528 0.021595189 0.0171109 0.023706712 0.023967954 -329.90528 0 Loop time of 0.584178 on 1 procs for 674 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 = -329.898241376 -329.90528252 -329.90528252 Force two-norm initial, final = 1.29269 4.73488e-05 Force max component initial, final = 1.25007 2.97562e-05 Final line search alpha, max atom move = 1 2.97562e-05 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48729 | 0.48729 | 0.48729 | 0.0 | 83.41 Neigh | 0.03501 | 0.03501 | 0.03501 | 0.0 | 5.99 Comm | 0.016151 | 0.016151 | 0.016151 | 0.0 | 2.76 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00060034 | 0.00060034 | 0.00060034 | 0.0 | 0.10 Other | | 0.04502 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 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 : 720592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 720592 -329.98332 -329.98332 -385.30242 -9.5775166 -44.584303 -1101.7454 -329.98332 0 720600 -329.99017 -329.99017 21.401694 65.129359 30.910598 -31.834875 -329.99017 0 720700 -329.99202 -329.99202 4.372508 5.2597193 5.6022317 2.255573 -329.99202 0 720800 -329.99207 -329.99207 2.7793268 3.8095378 1.886153 2.6422896 -329.99207 0 720900 -329.99207 -329.99207 0.29579947 0.32672072 0.63619078 -0.075513086 -329.99207 0 721000 -329.99207 -329.99207 -0.25791491 -0.30062601 -0.23514212 -0.23797659 -329.99207 0 721043 -329.99207 -329.99207 0.00014176548 -0.0011900165 -0.0012793055 0.0028946185 -329.99207 0 Loop time of 0.460902 on 1 procs for 451 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 = -329.983316738 -329.992072138 -329.992072138 Force two-norm initial, final = 1.41515 5.26624e-06 Force max component initial, final = 1.36718 3.59257e-06 Final line search alpha, max atom move = 1 3.59257e-06 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34019 | 0.34019 | 0.34019 | 0.0 | 73.81 Neigh | 0.067518 | 0.067518 | 0.067518 | 0.0 | 14.65 Comm | 0.01228 | 0.01228 | 0.01228 | 0.0 | 2.66 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00040412 | 0.00040412 | 0.00040412 | 0.0 | 0.09 Other | | 0.04041 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 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 : 721043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 721043 -330.07715 -330.07715 -402.97571 -25.141791 -35.02024 -1148.7651 -330.07715 0 721100 -330.08702 -330.08702 -8.3897058 -0.92139329 11.916679 -36.164403 -330.08702 0 721200 -330.08717 -330.08717 0.63233508 0.5252424 0.71877965 0.6529832 -330.08717 0 721300 -330.08717 -330.08717 2.2586965 2.5714459 1.3250637 2.8795799 -330.08717 0 721400 -330.08717 -330.08717 -4.8344749e-05 0.00047831674 0.001197192 -0.0018205429 -330.08717 0 721500 -330.08717 -330.08717 -9.0058613e-07 -1.4146017e-05 1.1111454e-05 3.3280492e-07 -330.08717 0 721600 -330.08717 -330.08717 -8.2522528e-11 1.4352026e-08 8.8336895e-09 -2.3433283e-08 -330.08717 0 721609 -330.08717 -330.08717 -7.1331457e-09 5.0294461e-09 -2.4364865e-08 -2.0640182e-09 -330.08717 0 Loop time of 0.510738 on 1 procs for 566 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 = -330.07714556 -330.087170286 -330.087170286 Force two-norm initial, final = 1.47753 6.23519e-11 Force max component initial, final = 1.42501 3.02135e-11 Final line search alpha, max atom move = 1 3.02135e-11 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42209 | 0.42209 | 0.42209 | 0.0 | 82.64 Neigh | 0.027336 | 0.027336 | 0.027336 | 0.0 | 5.35 Comm | 0.013103 | 0.013103 | 0.013103 | 0.0 | 2.57 Output | 9.5606e-05 | 9.5606e-05 | 9.5606e-05 | 0.0 | 0.02 Modify | 0.0004673 | 0.0004673 | 0.0004673 | 0.0 | 0.09 Other | | 0.04764 | | | 9.33 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: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 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 : 721609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 721609 -330.17548 -330.17548 -405.75471 -49.695265 -18.749959 -1148.8189 -330.17548 0 721700 -330.18608 -330.18608 35.524274 72.440668 -0.87602356 35.008179 -330.18608 0 721800 -330.18616 -330.18616 -2.0661726 -2.705711 -1.5705529 -1.922254 -330.18616 0 721900 -330.18616 -330.18616 -0.2264106 -0.15874809 -0.31903061 -0.2014531 -330.18616 0 722000 -330.18616 -330.18616 -0.86995543 -0.94086258 -1.1477938 -0.52120987 -330.18616 0 722100 -330.18616 -330.18616 -0.0059543982 -0.037241532 0.016366532 0.0030118056 -330.18616 0 722200 -330.18616 -330.18616 -0.095745225 -0.17710231 -0.02824554 -0.08188783 -330.18616 0 722300 -330.18616 -330.18616 -0.050201341 -0.06990958 -0.028837898 -0.051856543 -330.18616 0 722400 -330.18616 -330.18616 2.381951e-05 2.2855154e-05 2.9489136e-05 1.911424e-05 -330.18616 0 722486 -330.18616 -330.18616 -4.2998865e-07 -4.43608e-06 -2.3610954e-06 5.5072095e-06 -330.18616 0 Loop time of 0.811314 on 1 procs for 877 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 = -330.175478143 -330.186164445 -330.186164445 Force two-norm initial, final = 1.48069 9.26973e-09 Force max component initial, final = 1.42457 6.83068e-09 Final line search alpha, max atom move = 1 6.83068e-09 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65163 | 0.65163 | 0.65163 | 0.0 | 80.32 Neigh | 0.039111 | 0.039111 | 0.039111 | 0.0 | 4.82 Comm | 0.040681 | 0.040681 | 0.040681 | 0.0 | 5.01 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00075865 | 0.00075865 | 0.00075865 | 0.0 | 0.09 Other | | 0.079 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 102 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 722486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722486 -330.27252 -330.27252 -392.43729 -85.667168 5.674549 -1097.3193 -330.27252 0 722500 -330.28196 -330.28196 5.0910295 -3.5347778 14.701683 4.1061837 -330.28196 0 722600 -330.28299 -330.28299 6.6951965 -4.2749272 19.660781 4.6997359 -330.28299 0 722700 -330.28302 -330.28302 0.36168618 0.19267846 2.4375604 -1.5451803 -330.28302 0 722800 -330.28302 -330.28302 -0.38576162 -1.6026764 0.28641582 0.15897572 -330.28302 0 722900 -330.28302 -330.28302 -0.0043999958 -0.00098510297 -0.0037859623 -0.0084289222 -330.28302 0 722996 -330.28302 -330.28302 0.00023475321 0.00023808472 0.00032220714 0.00014396777 -330.28302 0 Loop time of 0.457639 on 1 procs for 510 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 = -330.272524286 -330.283021878 -330.283021878 Force two-norm initial, final = 1.41926 5.40964e-07 Force max component initial, final = 1.36023 3.99257e-07 Final line search alpha, max atom move = 1 3.99257e-07 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34008 | 0.34008 | 0.34008 | 0.0 | 74.31 Neigh | 0.04097 | 0.04097 | 0.04097 | 0.0 | 8.95 Comm | 0.033419 | 0.033419 | 0.033419 | 0.0 | 7.30 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00044823 | 0.00044823 | 0.00044823 | 0.0 | 0.10 Other | | 0.04262 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 Neighbor list builds = 116 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 722996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722996 -330.361 -330.361 -352.92202 -123.74992 41.081645 -976.09778 -330.361 0 723000 -330.36391 -330.36391 -945.56966 -1053.2052 -1685.2085 -98.295242 -330.36391 0 723100 -330.37006 -330.37006 -30.119346 -11.872293 -46.142246 -32.343498 -330.37006 0 723200 -330.3701 -330.3701 -0.41495984 0.46480648 0.6436156 -2.3533016 -330.3701 0 723300 -330.3701 -330.3701 0.37150994 0.70215546 -1.3861074 1.7984818 -330.3701 0 723400 -330.3701 -330.3701 0.0012567914 -0.021100968 -0.077947543 0.10281888 -330.3701 0 723500 -330.3701 -330.3701 0.0059433452 0.010950455 -0.065420298 0.072299878 -330.3701 0 723600 -330.3701 -330.3701 0.0010627163 -0.0010110385 -0.001730161 0.0059293483 -330.3701 0 723700 -330.3701 -330.3701 1.6151013e-05 -0.00066426692 0.00061840499 9.4314973e-05 -330.3701 0 723800 -330.3701 -330.3701 1.8305871e-05 1.5385875e-05 1.6150316e-05 2.3381423e-05 -330.3701 0 723837 -330.3701 -330.3701 3.7180958e-08 7.0369252e-07 -6.2090707e-07 2.8757428e-08 -330.3701 0 Loop time of 0.774386 on 1 procs for 841 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 = -330.361004257 -330.370101304 -330.370101304 Force two-norm initial, final = 1.27112 1.16772e-09 Force max component initial, final = 1.20957 8.7161e-10 Final line search alpha, max atom move = 1 8.7161e-10 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62833 | 0.62833 | 0.62833 | 0.0 | 81.14 Neigh | 0.045786 | 0.045786 | 0.045786 | 0.0 | 5.91 Comm | 0.029523 | 0.029523 | 0.029523 | 0.0 | 3.81 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.02 Modify | 0.00075102 | 0.00075102 | 0.00075102 | 0.0 | 0.10 Other | | 0.0698 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 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 : 723837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 723837 -330.43258 -330.43258 -275.94396 -153.41951 83.610199 -758.02258 -330.43258 0 723900 -330.43871 -330.43871 -16.121072 -11.415186 -20.244238 -16.703793 -330.43871 0 724000 -330.43884 -330.43884 1.0468947 -0.096777717 3.0464413 0.1910204 -330.43884 0 724100 -330.43884 -330.43884 -0.057365131 -2.173163 1.0598525 0.94121513 -330.43884 0 724200 -330.43884 -330.43884 -0.25549352 -0.17217479 -0.44319292 -0.15111286 -330.43884 0 724296 -330.43884 -330.43884 -9.9900358e-06 8.3272365e-05 -0.00066528508 0.00055204261 -330.43884 0 Loop time of 0.413136 on 1 procs for 459 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 = -330.432583252 -330.438841528 -330.438841528 Force two-norm initial, final = 1.00437 1.24767e-06 Force max component initial, final = 0.939057 8.23816e-07 Final line search alpha, max atom move = 1 8.23816e-07 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32268 | 0.32268 | 0.32268 | 0.0 | 78.10 Neigh | 0.029574 | 0.029574 | 0.029574 | 0.0 | 7.16 Comm | 0.031121 | 0.031121 | 0.031121 | 0.0 | 7.53 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.02 Modify | 0.0004034 | 0.0004034 | 0.0004034 | 0.0 | 0.10 Other | | 0.0293 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 724296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724296 -330.47994 -330.47994 -154.44332 -157.96751 126.97251 -432.33495 -330.47994 0 724300 -330.48042 -330.48042 -364.82378 -87.926788 -729.15147 -277.39308 -330.48042 0 724400 -330.48239 -330.48239 -0.4726902 -8.0404217 -3.3046541 9.9270051 -330.48239 0 724500 -330.48241 -330.48241 3.1107067 2.2436445 1.7375502 5.3509255 -330.48241 0 724600 -330.48241 -330.48241 -0.32998485 -0.012002301 -0.63466035 -0.3432919 -330.48241 0 724700 -330.48241 -330.48241 -0.74046934 -0.66476644 -0.8945746 -0.66206698 -330.48241 0 724800 -330.48241 -330.48241 0.007768727 0.010814836 0.011409046 0.0010822997 -330.48241 0 724900 -330.48241 -330.48241 0.002222615 0.024152621 -0.037787366 0.02030259 -330.48241 0 724988 -330.48241 -330.48241 -0.00081205958 0.0036665413 -0.0025192697 -0.0035834504 -330.48241 0 Loop time of 0.592857 on 1 procs for 692 steps with 116 atoms 85.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.479939255 -330.482412414 -330.482412414 Force two-norm initial, final = 0.614984 1.49807e-05 Force max component initial, final = 0.535456 4.54069e-06 Final line search alpha, max atom move = 1 4.54069e-06 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48542 | 0.48542 | 0.48542 | 0.0 | 81.88 Neigh | 0.0462 | 0.0462 | 0.0462 | 0.0 | 7.79 Comm | 0.015844 | 0.015844 | 0.015844 | 0.0 | 2.67 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.02 Modify | 0.0005753 | 0.0005753 | 0.0005753 | 0.0 | 0.10 Other | | 0.04469 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 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 : 724988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724988 -330.4998 -330.4998 -33.336079 -155.81934 166.5641 -110.753 -330.4998 0 725000 -330.50003 -330.50003 2.9912984 3.6719045 19.81964 -14.517649 -330.50003 0 725100 -330.50008 -330.50008 -1.2460774 1.3139866 -2.4486841 -2.6035346 -330.50008 0 725200 -330.50008 -330.50008 -1.8742661 0.69711969 -3.7333059 -2.586612 -330.50008 0 725300 -330.50008 -330.50008 -0.80984103 -1.4723144 -0.51020744 -0.44700123 -330.50008 0 725400 -330.50008 -330.50008 -0.19309868 -0.21045001 -0.17014993 -0.1986961 -330.50008 0 725500 -330.50008 -330.50008 0.0015714146 0.023664885 0.0012586235 -0.020209264 -330.50008 0 725600 -330.50008 -330.50008 9.8155511e-07 4.2525164e-06 1.4575684e-05 -1.5883535e-05 -330.50008 0 725655 -330.50008 -330.50008 -6.3041025e-06 -8.2059018e-06 1.0412752e-07 -1.0810533e-05 -330.50008 0 Loop time of 0.613653 on 1 procs for 667 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 = -330.499798876 -330.500079986 -330.500079986 Force two-norm initial, final = 0.318465 2.28722e-08 Force max component initial, final = 0.206261 1.33878e-08 Final line search alpha, max atom move = 1 1.33878e-08 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52485 | 0.52485 | 0.52485 | 0.0 | 85.53 Neigh | 0.027089 | 0.027089 | 0.027089 | 0.0 | 4.41 Comm | 0.015236 | 0.015236 | 0.015236 | 0.0 | 2.48 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.00059485 | 0.00059485 | 0.00059485 | 0.0 | 0.10 Other | | 0.04577 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 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 : 725655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725655 -330.49416 -330.49416 72.968109 -170.36386 215.12424 174.14394 -330.49416 0 725700 -330.49455 -330.49455 -2.0567434 -3.9275129 0.091334927 -2.3340522 -330.49455 0 725800 -330.49456 -330.49456 -0.38592698 2.1163229 -1.1270811 -2.1470228 -330.49456 0 725900 -330.49456 -330.49456 -0.05594917 -0.16525749 -0.12587475 0.12328473 -330.49456 0 726000 -330.49456 -330.49456 -0.1567126 -0.169012 -0.055166242 -0.24595954 -330.49456 0 726100 -330.49456 -330.49456 0.011735335 0.012336884 0.015366886 0.0075022349 -330.49456 0 726200 -330.49456 -330.49456 0.00018022492 0.00020203748 0.00020594051 0.00013269677 -330.49456 0 726244 -330.49456 -330.49456 8.9376102e-07 4.9365048e-07 -1.2481534e-06 3.4357859e-06 -330.49456 0 Loop time of 0.707005 on 1 procs for 589 steps with 116 atoms 62.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.494160305 -330.494558173 -330.494558173 Force two-norm initial, final = 0.408627 1.18661e-08 Force max component initial, final = 0.266386 4.2543e-09 Final line search alpha, max atom move = 1 4.2543e-09 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62505 | 0.62505 | 0.62505 | 0.0 | 88.41 Neigh | 0.01099 | 0.01099 | 0.01099 | 0.0 | 1.55 Comm | 0.013263 | 0.013263 | 0.013263 | 0.0 | 1.88 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.01 Modify | 0.00055933 | 0.00055933 | 0.00055933 | 0.0 | 0.08 Other | | 0.05704 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 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 : 726244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 726244 -330.46852 -330.46852 154.15528 -184.67719 246.90222 400.24079 -330.46852 0 726300 -330.46997 -330.46997 -3.6333402 12.976848 -7.9851618 -15.891707 -330.46997 0 726400 -330.46999 -330.46999 0.21935417 0.13008759 0.28201663 0.24595829 -330.46999 0 726500 -330.46999 -330.46999 0.11895549 0.13114689 -0.085077119 0.31079669 -330.46999 0 726600 -330.46999 -330.46999 0.25840296 0.7806096 0.37881586 -0.38421657 -330.46999 0 726700 -330.46999 -330.46999 -0.012621402 0.0083947471 0.033906692 -0.080165644 -330.46999 0 726800 -330.46999 -330.46999 -0.00092836457 -0.00095981717 -0.0011888533 -0.0006364232 -330.46999 0 726896 -330.46999 -330.46999 -0.00012615515 -8.9185788e-05 -0.00012913675 -0.00016014291 -330.46999 0 Loop time of 1.08843 on 1 procs for 652 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 = -330.468516569 -330.469988937 -330.469988937 Force two-norm initial, final = 0.64359 3.27902e-07 Force max component initial, final = 0.495641 1.98291e-07 Final line search alpha, max atom move = 1 1.98291e-07 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84647 | 0.84647 | 0.84647 | 0.0 | 77.77 Neigh | 0.080525 | 0.080525 | 0.080525 | 0.0 | 7.40 Comm | 0.032378 | 0.032378 | 0.032378 | 0.0 | 2.97 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00069737 | 0.00069737 | 0.00069737 | 0.0 | 0.06 Other | | 0.1282 | | | 11.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 61 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 : 726896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 726896 -330.43069 -330.43069 185.98137 -192.05288 245.19563 504.80136 -330.43069 0 726900 -330.43111 -330.43111 -163.26955 -279.82904 -360.04798 150.06837 -330.43111 0 727000 -330.43286 -330.43286 -0.24971202 -0.37778998 -0.389669 0.018322933 -330.43286 0 727100 -330.43286 -330.43286 0.14977605 0.046098802 0.26194288 0.14128648 -330.43286 0 727200 -330.43286 -330.43286 -0.097705085 -0.30748677 0.023490137 -0.0091186207 -330.43286 0 727300 -330.43286 -330.43286 -0.0014667576 -0.0036760908 0.0050402198 -0.0057644019 -330.43286 0 727400 -330.43286 -330.43286 -0.0035260005 -0.003934579 -0.0034926958 -0.0031507266 -330.43286 0 727500 -330.43286 -330.43286 -2.550432e-05 -2.170839e-05 -2.8681646e-05 -2.6122923e-05 -330.43286 0 727600 -330.43286 -330.43286 4.9217642e-08 -4.5708424e-07 -8.3181786e-07 1.436555e-06 -330.43286 0 727674 -330.43286 -330.43286 -7.6537322e-09 -2.2785374e-08 -1.282273e-08 1.2646907e-08 -330.43286 0 Loop time of 0.927452 on 1 procs for 778 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 = -330.430694946 -330.432862417 -330.432862417 Force two-norm initial, final = 0.75864 6.38068e-11 Force max component initial, final = 0.625191 2.82321e-11 Final line search alpha, max atom move = 1 2.82321e-11 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7803 | 0.7803 | 0.7803 | 0.0 | 84.13 Neigh | 0.019026 | 0.019026 | 0.019026 | 0.0 | 2.05 Comm | 0.033403 | 0.033403 | 0.033403 | 0.0 | 3.60 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.02 Modify | 0.00087023 | 0.00087023 | 0.00087023 | 0.0 | 0.09 Other | | 0.0937 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 Neighbor list builds = 49 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 727674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727674 -330.38743 -330.38743 189.08054 -183.27961 223.73798 526.78325 -330.38743 0 727700 -330.38956 -330.38956 7.2764719 3.5172347 14.101807 4.2103735 -330.38956 0 727800 -330.38969 -330.38969 1.8049288 0.24871769 2.6786315 2.4874373 -330.38969 0 727900 -330.38969 -330.38969 0.51315572 0.46061125 -0.61464262 1.6934985 -330.38969 0 728000 -330.38969 -330.38969 0.51885825 0.10741173 0.18360002 1.265563 -330.38969 0 728100 -330.38969 -330.38969 -0.21480819 -0.08204553 0.094849362 -0.6572284 -330.38969 0 728200 -330.38969 -330.38969 -0.075391434 -0.092252302 -0.095654059 -0.038267941 -330.38969 0 728300 -330.38969 -330.38969 -0.0038046536 -0.0045556935 -0.0044472161 -0.0024110513 -330.38969 0 728400 -330.38969 -330.38969 -0.00080416377 -0.00081087628 -0.00080817729 -0.00079343774 -330.38969 0 728500 -330.38969 -330.38969 -1.5630025e-08 -3.279261e-09 -6.1753808e-08 1.8142994e-08 -330.38969 0 728600 -330.38969 -330.38969 6.8428205e-09 2.1897794e-09 1.4716001e-08 3.6226816e-09 -330.38969 0 728636 -330.38969 -330.38969 1.3800578e-08 1.2586598e-08 1.3265166e-08 1.5549969e-08 -330.38969 0 Loop time of 0.914251 on 1 procs for 962 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 = -330.387430097 -330.389694095 -330.389694095 Force two-norm initial, final = 0.769935 2.97872e-11 Force max component initial, final = 0.652495 1.9258e-11 Final line search alpha, max atom move = 1 1.9258e-11 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76644 | 0.76644 | 0.76644 | 0.0 | 83.83 Neigh | 0.030962 | 0.030962 | 0.030962 | 0.0 | 3.39 Comm | 0.026981 | 0.026981 | 0.026981 | 0.0 | 2.95 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.02 Modify | 0.0011668 | 0.0011668 | 0.0011668 | 0.0 | 0.13 Other | | 0.0885 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 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 : 728636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 728636 -330.34406 -330.34406 177.53452 -152.67067 191.91809 493.35613 -330.34406 0 728700 -330.34598 -330.34598 1.8476254 3.2125433 3.0591411 -0.72880809 -330.34598 0 728800 -330.346 -330.346 0.84643119 2.1590724 0.77357292 -0.39335178 -330.346 0 728900 -330.346 -330.346 0.7792722 1.2964788 0.1907463 0.85059146 -330.346 0 729000 -330.346 -330.346 0.42973428 0.41392643 0.4117959 0.46348049 -330.346 0 729100 -330.346 -330.346 0.0035939085 0.012873014 -0.0028276741 0.0007363856 -330.346 0 729200 -330.346 -330.346 0.003696384 -0.011658858 0.010002994 0.012745015 -330.346 0 729300 -330.346 -330.346 9.5278898e-05 9.6985512e-05 5.5179836e-05 0.00013367135 -330.346 0 729400 -330.346 -330.346 -7.7415393e-09 -1.0492937e-06 -2.8847458e-07 1.3145437e-06 -330.346 0 729485 -330.346 -330.346 -4.4207477e-08 -4.5269225e-08 -5.3561339e-08 -3.3791866e-08 -330.346 0 Loop time of 0.864452 on 1 procs for 849 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 = -330.344064815 -330.346003916 -330.346003916 Force two-norm initial, final = 0.706781 9.90313e-11 Force max component initial, final = 0.611166 6.63526e-11 Final line search alpha, max atom move = 1 6.63526e-11 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70185 | 0.70185 | 0.70185 | 0.0 | 81.19 Neigh | 0.05972 | 0.05972 | 0.05972 | 0.0 | 6.91 Comm | 0.024233 | 0.024233 | 0.024233 | 0.0 | 2.80 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.02 Modify | 0.00098014 | 0.00098014 | 0.00098014 | 0.0 | 0.11 Other | | 0.0775 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3427 ave 3427 max 3427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 Neighbor list builds = 72 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 729485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729485 -330.30488 -330.30488 160.01662 -98.042583 155.19729 422.89515 -330.30488 0 729500 -330.30615 -330.30615 30.550906 55.116057 26.086848 10.449812 -330.30615 0 729600 -330.3063 -330.3063 -4.9254547 0.18296171 -9.5182274 -5.4410985 -330.3063 0 729700 -330.3063 -330.3063 0.13336124 -0.31252549 0.087944381 0.62466482 -330.3063 0 729800 -330.3063 -330.3063 0.96310835 0.60122234 0.78086928 1.5072334 -330.3063 0 729900 -330.3063 -330.3063 0.00011498658 -0.0036674444 0.0048620117 -0.00084960755 -330.3063 0 730000 -330.3063 -330.3063 -0.0020064386 -0.0011001127 -0.0037230804 -0.0011961227 -330.3063 0 730100 -330.3063 -330.3063 4.7719323e-06 1.8912034e-05 -1.3724289e-05 9.1280515e-06 -330.3063 0 730157 -330.3063 -330.3063 -1.2290719e-08 2.3018364e-07 -2.0937592e-07 -5.7679884e-08 -330.3063 0 Loop time of 0.700287 on 1 procs for 672 steps with 116 atoms 85.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.30488441 -330.306298149 -330.306298149 Force two-norm initial, final = 0.592517 1.60941e-09 Force max component initial, final = 0.523942 5.06487e-10 Final line search alpha, max atom move = 1 5.06487e-10 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57965 | 0.57965 | 0.57965 | 0.0 | 82.77 Neigh | 0.040305 | 0.040305 | 0.040305 | 0.0 | 5.76 Comm | 0.018931 | 0.018931 | 0.018931 | 0.0 | 2.70 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.03 Modify | 0.00074267 | 0.00074267 | 0.00074267 | 0.0 | 0.11 Other | | 0.06047 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 730157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730157 -330.2733 -330.2733 136.08388 -33.239878 115.07839 326.41312 -330.2733 0 730200 -330.27413 -330.27413 3.6275514 8.8348122 6.9920284 -4.9441865 -330.27413 0 730300 -330.27415 -330.27415 -0.35043164 -0.67456764 -0.26294199 -0.11378531 -330.27415 0 730400 -330.27415 -330.27415 -0.23009648 -0.69799584 0.29567451 -0.28796812 -330.27415 0 730500 -330.27415 -330.27415 -0.09016185 -0.037664803 -0.10678856 -0.12603219 -330.27415 0 730600 -330.27415 -330.27415 -0.0027433917 -0.008840579 -0.0050608609 0.0056712648 -330.27415 0 730700 -330.27415 -330.27415 -6.3132175e-05 -0.00041898373 -0.00014849658 0.00037808379 -330.27415 0 730800 -330.27415 -330.27415 -2.3292688e-05 -1.6983949e-05 -0.0001422269 8.9332785e-05 -330.27415 0 730888 -330.27415 -330.27415 -1.1766929e-06 -1.478863e-06 -1.2359753e-06 -8.1524039e-07 -330.27415 0 Loop time of 0.655309 on 1 procs for 731 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.273296771 -330.274149683 -330.274149683 Force two-norm initial, final = 0.447972 6.04519e-09 Force max component initial, final = 0.404452 1.83273e-09 Final line search alpha, max atom move = 1 1.83273e-09 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54837 | 0.54837 | 0.54837 | 0.0 | 83.68 Neigh | 0.017839 | 0.017839 | 0.017839 | 0.0 | 2.72 Comm | 0.020499 | 0.020499 | 0.020499 | 0.0 | 3.13 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.0008328 | 0.0008328 | 0.0008328 | 0.0 | 0.13 Other | | 0.06762 | | | 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: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 730888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730888 -330.25164 -330.25164 96.393023 10.228427 70.926253 208.02439 -330.25164 0 730900 -330.25197 -330.25197 -1.0195732 -0.80522064 -0.48087736 -1.7726215 -330.25197 0 731000 -330.25201 -330.25201 -0.021812573 0.099226176 -0.030465133 -0.13419876 -330.25201 0 731100 -330.25201 -330.25201 -0.12813131 0.032926539 -0.31847099 -0.098849475 -330.25201 0 731200 -330.25201 -330.25201 -0.11259943 -0.16324691 -0.060555944 -0.11399545 -330.25201 0 731300 -330.25201 -330.25201 0.019342749 0.053196949 0.0052640003 -0.00043270115 -330.25201 0 731400 -330.25201 -330.25201 -0.028990201 -0.019896928 -0.02965998 -0.037413694 -330.25201 0 731500 -330.25201 -330.25201 0.0019474283 0.002280764 0.0016379797 0.0019235413 -330.25201 0 731600 -330.25201 -330.25201 1.7612063e-05 0.00081457973 0.00040892596 -0.0011706695 -330.25201 0 731624 -330.25201 -330.25201 6.0516558e-05 0.00021373936 0.00014883441 -0.0001810241 -330.25201 0 Loop time of 0.977108 on 1 procs for 736 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 = -330.251642683 -330.252009404 -330.252009404 Force two-norm initial, final = 0.284334 5.39699e-07 Force max component initial, final = 0.257785 2.64888e-07 Final line search alpha, max atom move = 1 2.64888e-07 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86838 | 0.86838 | 0.86838 | 0.0 | 88.87 Neigh | 0.030225 | 0.030225 | 0.030225 | 0.0 | 3.09 Comm | 0.018685 | 0.018685 | 0.018685 | 0.0 | 1.91 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.00076246 | 0.00076246 | 0.00076246 | 0.0 | 0.08 Other | | 0.05891 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14753 ave 14753 max 14753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14753 Ave neighs/atom = 127.181 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 : 731624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731624 -330.24104 -330.24104 35.411801 10.50257 23.38754 72.345293 -330.24104 0 731700 -330.2411 -330.2411 -0.35182088 -0.041204494 -0.85343316 -0.160825 -330.2411 0 731800 -330.2411 -330.2411 -1.4671688 -1.495226 -2.205037 -0.7012435 -330.2411 0 731900 -330.2411 -330.2411 -0.1648193 -0.13676114 -0.14689124 -0.2108055 -330.2411 0 732000 -330.2411 -330.2411 -0.036039788 -0.041845729 -0.046909845 -0.019363789 -330.2411 0 732100 -330.2411 -330.2411 -2.209799e-06 -3.3013182e-06 -1.3529272e-06 -1.9751514e-06 -330.2411 0 732200 -330.2411 -330.2411 3.9531402e-07 7.4757118e-07 5.0925385e-07 -7.0882962e-08 -330.2411 0 732255 -330.2411 -330.2411 -4.0169809e-09 -5.1022174e-09 -4.3500794e-09 -2.5986461e-09 -330.2411 0 Loop time of 0.468142 on 1 procs for 631 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.241040456 -330.241103722 -330.241103722 Force two-norm initial, final = 0.101015 1.4702e-11 Force max component initial, final = 0.0896575 6.3233e-12 Final line search alpha, max atom move = 1 6.3233e-12 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40248 | 0.40248 | 0.40248 | 0.0 | 85.97 Neigh | 0.00597 | 0.00597 | 0.00597 | 0.0 | 1.28 Comm | 0.013694 | 0.013694 | 0.013694 | 0.0 | 2.93 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.03 Modify | 0.0006249 | 0.0006249 | 0.0006249 | 0.0 | 0.13 Other | | 0.04524 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14761 ave 14761 max 14761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14761 Ave neighs/atom = 127.25 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 : 732255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732255 -330.24177 -330.24177 -37.393189 -17.399122 -25.046719 -69.733726 -330.24177 0 732300 -330.2418 -330.2418 2.1420139 3.9138182 2.8390806 -0.32685711 -330.2418 0 732400 -330.24181 -330.24181 -0.2491192 1.3057193 -1.4117477 -0.6413292 -330.24181 0 732500 -330.24181 -330.24181 -0.19091087 -0.27940228 0.23840061 -0.53173093 -330.24181 0 732600 -330.24181 -330.24181 0.2926116 0.4442128 0.074073339 0.35954866 -330.24181 0 732700 -330.24181 -330.24181 0.070449272 0.047165929 0.079119271 0.085062616 -330.24181 0 732800 -330.24181 -330.24181 2.3943732e-05 -0.00060328219 0.0018121331 -0.0011370197 -330.24181 0 732900 -330.24181 -330.24181 -8.3617445e-06 -1.1156186e-05 -5.9905946e-06 -7.9384531e-06 -330.24181 0 733000 -330.24181 -330.24181 1.1902586e-08 2.7238622e-09 1.0796446e-08 2.2187448e-08 -330.24181 0 733041 -330.24181 -330.24181 1.0692831e-08 5.0497258e-09 1.7349784e-08 9.6789841e-09 -330.24181 0 Loop time of 0.779196 on 1 procs for 786 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 = -330.241765365 -330.241805803 -330.241805803 Force two-norm initial, final = 0.0974981 2.61054e-11 Force max component initial, final = 0.0864234 2.15014e-11 Final line search alpha, max atom move = 1 2.15014e-11 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68935 | 0.68935 | 0.68935 | 0.0 | 88.47 Neigh | 0.009063 | 0.009063 | 0.009063 | 0.0 | 1.16 Comm | 0.018502 | 0.018502 | 0.018502 | 0.0 | 2.37 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.02 Modify | 0.00080681 | 0.00080681 | 0.00080681 | 0.0 | 0.10 Other | | 0.06133 | | | 7.87 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: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 733041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 733041 -330.25372 -330.25372 -101.44247 -29.72551 -71.284632 -203.31728 -330.25372 0 733100 -330.25402 -330.25402 -1.7212934 6.261332 -4.8546608 -6.5705513 -330.25402 0 733200 -330.25402 -330.25402 0.66767545 0.82235617 0.70665845 0.47401174 -330.25402 0 733300 -330.25402 -330.25402 -0.064698231 -0.44119947 -0.044747328 0.2918521 -330.25402 0 733400 -330.25402 -330.25402 0.069038289 0.10736142 0.049298739 0.050454707 -330.25402 0 733500 -330.25402 -330.25402 -0.02740701 -0.084746786 0.005689059 -0.0031633032 -330.25402 0 733600 -330.25402 -330.25402 -0.00048952615 -0.0004420184 -0.00029372125 -0.00073283879 -330.25402 0 733700 -330.25402 -330.25402 -6.3059099e-05 -7.6201168e-05 -5.6792322e-05 -5.6183808e-05 -330.25402 0 733800 -330.25402 -330.25402 -1.8254254e-08 -8.5638636e-07 -5.7735946e-07 1.3789831e-06 -330.25402 0 733806 -330.25402 -330.25402 -4.7478157e-07 7.7163429e-07 7.123875e-07 -2.9083665e-06 -330.25402 0 Loop time of 0.633527 on 1 procs for 765 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 = -330.253715677 -330.25402354 -330.25402354 Force two-norm initial, final = 0.278341 3.89712e-09 Force max component initial, final = 0.25197 3.60433e-09 Final line search alpha, max atom move = 1 3.60433e-09 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5414 | 0.5414 | 0.5414 | 0.0 | 85.46 Neigh | 0.018056 | 0.018056 | 0.018056 | 0.0 | 2.85 Comm | 0.017692 | 0.017692 | 0.017692 | 0.0 | 2.79 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.02 Modify | 0.00073981 | 0.00073981 | 0.00073981 | 0.0 | 0.12 Other | | 0.0555 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 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 : 733806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 733806 -330.27623 -330.27623 -144.41121 -1.1298852 -113.0911 -319.01264 -330.27623 0 733900 -330.277 -330.277 -0.796823 -0.71496813 1.0799369 -2.7554378 -330.277 0 734000 -330.27701 -330.27701 -2.3832538 -1.2860092 -2.7061891 -3.1575631 -330.27701 0 734100 -330.27701 -330.27701 -0.080138737 -0.0017930017 -0.2066737 -0.03194951 -330.27701 0 734200 -330.27701 -330.27701 0.0032061633 0.013346194 7.2332686e-05 -0.0038000369 -330.27701 0 734300 -330.27701 -330.27701 0.011460782 0.0055209346 0.012443211 0.0164182 -330.27701 0 734400 -330.27701 -330.27701 1.1947772e-05 7.1357608e-05 0.00012106892 -0.00015658322 -330.27701 0 734424 -330.27701 -330.27701 6.9707706e-05 -1.084686e-05 0.00021539861 4.571368e-06 -330.27701 0 Loop time of 0.500626 on 1 procs for 618 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.276227019 -330.27700639 -330.27700639 Force two-norm initial, final = 0.433636 2.6809e-07 Force max component initial, final = 0.395317 2.6689e-07 Final line search alpha, max atom move = 1 2.6689e-07 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4141 | 0.4141 | 0.4141 | 0.0 | 82.72 Neigh | 0.022719 | 0.022719 | 0.022719 | 0.0 | 4.54 Comm | 0.015712 | 0.015712 | 0.015712 | 0.0 | 3.14 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00060892 | 0.00060892 | 0.00060892 | 0.0 | 0.12 Other | | 0.04736 | | | 9.46 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: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 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 : 734424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734424 -330.30761 -330.30761 -170.24747 55.061723 -150.05745 -415.74668 -330.30761 0 734500 -330.30895 -330.30895 3.3850312 3.8979249 4.01051 2.2466587 -330.30895 0 734600 -330.30897 -330.30897 0.9816411 2.124574 2.8023797 -1.9820304 -330.30897 0 734700 -330.30897 -330.30897 0.17269686 0.60065425 -0.30559536 0.22303168 -330.30897 0 734800 -330.30897 -330.30897 0.0025071064 -0.054197364 -0.024411327 0.086130011 -330.30897 0 734900 -330.30897 -330.30897 -0.00048091954 -0.00036506744 -0.00035348355 -0.00072420764 -330.30897 0 735000 -330.30897 -330.30897 -1.0887041e-05 -3.29483e-05 1.9011021e-05 -1.8723844e-05 -330.30897 0 735100 -330.30897 -330.30897 3.8144781e-07 3.4944581e-07 3.8424232e-07 4.1065531e-07 -330.30897 0 735114 -330.30897 -330.30897 7.7130882e-09 -1.6779075e-08 1.3806721e-08 2.6111619e-08 -330.30897 0 Loop time of 0.624868 on 1 procs for 690 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 = -330.307610614 -330.308970487 -330.308970487 Force two-norm initial, final = 0.570209 6.71466e-11 Force max component initial, final = 0.515128 3.23559e-11 Final line search alpha, max atom move = 1 3.23559e-11 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51731 | 0.51731 | 0.51731 | 0.0 | 82.79 Neigh | 0.033653 | 0.033653 | 0.033653 | 0.0 | 5.39 Comm | 0.018287 | 0.018287 | 0.018287 | 0.0 | 2.93 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.02 Modify | 0.00071812 | 0.00071812 | 0.00071812 | 0.0 | 0.11 Other | | 0.05475 | | | 8.76 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: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 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 : 735114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735114 -330.34518 -330.34518 -189.28229 108.76452 -183.47013 -493.14126 -330.34518 0 735200 -330.34712 -330.34712 -2.5542323 -0.38881322 1.2403359 -8.5142195 -330.34712 0 735300 -330.34714 -330.34714 -2.9740017 1.1377158 -5.0363946 -5.0233262 -330.34714 0 735400 -330.34714 -330.34714 0.087006591 -0.19740759 0.25589346 0.2025339 -330.34714 0 735500 -330.34714 -330.34714 0.0055237941 0.03453169 -0.023228961 0.0052686524 -330.34714 0 735569 -330.34714 -330.34714 -0.00022410466 -1.8933714e-05 -7.1761311e-05 -0.00058161897 -330.34714 0 Loop time of 0.532956 on 1 procs for 455 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 = -330.34517705 -330.347141991 -330.347141991 Force two-norm initial, final = 0.686699 1.84575e-06 Force max component initial, final = 0.610939 7.20643e-07 Final line search alpha, max atom move = 1 7.20643e-07 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4037 | 0.4037 | 0.4037 | 0.0 | 75.75 Neigh | 0.033686 | 0.033686 | 0.033686 | 0.0 | 6.32 Comm | 0.013533 | 0.013533 | 0.013533 | 0.0 | 2.54 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.01 Modify | 0.00052285 | 0.00052285 | 0.00052285 | 0.0 | 0.10 Other | | 0.08144 | | | 15.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 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 : 735569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735569 -330.38545 -330.38545 -203.59157 143.38937 -213.59213 -540.57197 -330.38545 0 735600 -330.38772 -330.38772 -5.147387 -8.1284135 -8.1979598 0.88421223 -330.38772 0 735700 -330.38789 -330.38789 4.3566521 11.587507 -0.4802751 1.9627247 -330.38789 0 735800 -330.38789 -330.38789 -0.0053864256 -0.059941183 -0.13070124 0.17448315 -330.38789 0 735900 -330.38789 -330.38789 0.017970442 0.057028384 0.0020145811 -0.0051316379 -330.38789 0 736000 -330.38789 -330.38789 4.6325365e-05 -0.00028429784 -0.00024770567 0.0006709796 -330.38789 0 736100 -330.38789 -330.38789 -1.3097095e-07 7.2530129e-07 4.6657217e-07 -1.5847863e-06 -330.38789 0 736200 -330.38789 -330.38789 9.0078088e-10 -6.9358738e-09 7.4198137e-09 2.2184028e-09 -330.38789 0 736300 -330.38789 -330.38789 1.6240223e-08 2.742965e-08 2.612743e-09 1.8678275e-08 -330.38789 0 736303 -330.38789 -330.38789 4.5770981e-09 3.7036934e-09 6.9019042e-09 3.1256969e-09 -330.38789 0 Loop time of 1.08174 on 1 procs for 734 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 = -330.385450518 -330.387891705 -330.387891705 Force two-norm initial, final = 0.763998 1.1698e-11 Force max component initial, final = 0.669597 8.54876e-12 Final line search alpha, max atom move = 1 8.54876e-12 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88179 | 0.88179 | 0.88179 | 0.0 | 81.52 Neigh | 0.041911 | 0.041911 | 0.041911 | 0.0 | 3.87 Comm | 0.029099 | 0.029099 | 0.029099 | 0.0 | 2.69 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.00067163 | 0.00067163 | 0.00067163 | 0.0 | 0.06 Other | | 0.1281 | | | 11.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 Neighbor list builds = 59 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 736303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 736303 -330.42387 -330.42387 -202.87511 162.87864 -237.10981 -534.39415 -330.42387 0 736400 -330.42638 -330.42638 0.33862198 0.78005591 0.19704445 0.038765591 -330.42638 0 736500 -330.42639 -330.42639 -0.069450928 0.11605538 0.058299949 -0.38270811 -330.42639 0 736600 -330.42639 -330.42639 0.28538604 0.13077255 0.4714166 0.25396897 -330.42639 0 736700 -330.42639 -330.42639 -0.039487413 -0.29432681 0.0054891609 0.17037541 -330.42639 0 736800 -330.42639 -330.42639 -0.084959489 -0.10042412 -0.06019292 -0.094261432 -330.42639 0 736900 -330.42639 -330.42639 -0.0039466993 -0.017101277 0.017910098 -0.012648919 -330.42639 0 737000 -330.42639 -330.42639 -0.058341306 -0.030269253 -0.062197452 -0.082557213 -330.42639 0 737100 -330.42639 -330.42639 0.00021120067 -0.0094516769 0.0088401092 0.0012451697 -330.42639 0 737200 -330.42639 -330.42639 1.7137608e-05 -9.4586552e-05 4.987519e-05 9.6124186e-05 -330.42639 0 737300 -330.42639 -330.42639 4.0884357e-07 -7.5884437e-07 -6.2530763e-07 2.6106827e-06 -330.42639 0 737400 -330.42639 -330.42639 -2.1673842e-08 -7.335394e-08 2.5319565e-08 -1.6987152e-08 -330.42639 0 737460 -330.42639 -330.42639 3.4302979e-10 -3.047871e-11 5.4972633e-11 1.0045954e-09 -330.42639 0 Loop time of 1.70904 on 1 procs for 1157 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 = -330.423872796 -330.426391462 -330.426391462 Force two-norm initial, final = 0.77344 2.56013e-12 Force max component initial, final = 0.661833 1.24438e-12 Final line search alpha, max atom move = 1 1.24438e-12 Iterations, force evaluations = 1157 2314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3625 | 1.3625 | 1.3625 | 0.0 | 79.72 Neigh | 0.12132 | 0.12132 | 0.12132 | 0.0 | 7.10 Comm | 0.03721 | 0.03721 | 0.03721 | 0.0 | 2.18 Output | 0.024143 | 0.024143 | 0.024143 | 0.0 | 1.41 Modify | 0.0012417 | 0.0012417 | 0.0012417 | 0.0 | 0.07 Other | | 0.1627 | | | 9.52 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: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 108 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 737460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737460 -330.45415 -330.45415 -172.37571 175.46078 -247.4403 -445.1476 -330.45415 0 737500 -330.45596 -330.45596 -41.133578 -14.763495 -65.05427 -43.582969 -330.45596 0 737600 -330.45608 -330.45608 1.7737525 5.7307559 -2.0108287 1.6013301 -330.45608 0 737700 -330.45609 -330.45609 0.28693232 0.58601211 1.2370085 -0.96222362 -330.45609 0 737800 -330.45609 -330.45609 -0.68028912 -0.49108667 -0.3979124 -1.1518683 -330.45609 0 737900 -330.45609 -330.45609 0.00038578233 -0.0032748337 -0.0039914934 0.0084236741 -330.45609 0 737961 -330.45609 -330.45609 0.00015081069 0.0019309614 -0.0001589294 -0.0013196 -330.45609 0 Loop time of 0.695235 on 1 procs for 501 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 = -330.454147542 -330.456088029 -330.456088029 Force two-norm initial, final = 0.684942 3.77659e-06 Force max component initial, final = 0.55121 2.38982e-06 Final line search alpha, max atom move = 1 2.38982e-06 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57608 | 0.57608 | 0.57608 | 0.0 | 82.86 Neigh | 0.055399 | 0.055399 | 0.055399 | 0.0 | 7.97 Comm | 0.016484 | 0.016484 | 0.016484 | 0.0 | 2.37 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00058937 | 0.00058937 | 0.00058937 | 0.0 | 0.08 Other | | 0.04659 | | | 6.70 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: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 102 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 737961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737961 -330.46838 -330.46838 -98.226655 185.34581 -235.33034 -244.69543 -330.46838 0 738000 -330.4691 -330.4691 5.7272173 36.698424 -4.2026878 -15.314084 -330.4691 0 738100 -330.46917 -330.46917 0.14459502 -0.8559498 0.61073869 0.67899618 -330.46917 0 738200 -330.46917 -330.46917 -0.9196762 -0.49793119 -1.804327 -0.45677037 -330.46917 0 738300 -330.46917 -330.46917 -0.29279799 -0.8523531 -0.069175063 0.043134188 -330.46917 0 738400 -330.46917 -330.46917 0.30543497 -0.072090016 0.47008735 0.51830759 -330.46917 0 738500 -330.46917 -330.46917 0.011214854 0.012991827 0.010998779 0.0096539566 -330.46917 0 738600 -330.46917 -330.46917 -1.4382521e-05 -1.3444326e-05 -1.5689618e-05 -1.4013619e-05 -330.46917 0 738649 -330.46917 -330.46917 -1.8618256e-07 -4.6041016e-07 -5.9050189e-07 4.9236436e-07 -330.46917 0 Loop time of 0.982348 on 1 procs for 688 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 = -330.468377815 -330.469172891 -330.469172891 Force two-norm initial, final = 0.488072 1.9683e-09 Force max component initial, final = 0.302952 7.31205e-10 Final line search alpha, max atom move = 1 7.31205e-10 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8361 | 0.8361 | 0.8361 | 0.0 | 85.11 Neigh | 0.042464 | 0.042464 | 0.042464 | 0.0 | 4.32 Comm | 0.035161 | 0.035161 | 0.035161 | 0.0 | 3.58 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.02 Modify | 0.00068927 | 0.00068927 | 0.00068927 | 0.0 | 0.07 Other | | 0.06778 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 Neighbor list builds = 97 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 : 738649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738649 -330.45911 -330.45911 30.703552 202.5635 -196.75805 86.305207 -330.45911 0 738700 -330.45936 -330.45936 5.7047079 -4.3111073 7.7997922 13.625439 -330.45936 0 738800 -330.45936 -330.45936 -6.1871659 -5.4511227 -9.3863451 -3.7240297 -330.45936 0 738900 -330.45937 -330.45937 -1.5133254 0.99473541 -2.6613228 -2.8733888 -330.45937 0 739000 -330.45937 -330.45937 -0.96954448 -0.61691505 -1.0961354 -1.195583 -330.45937 0 739100 -330.45937 -330.45937 -0.11141436 -0.16189451 -0.22201214 0.049663579 -330.45937 0 739200 -330.45937 -330.45937 -0.012385099 0.0060830514 -0.028293116 -0.014945231 -330.45937 0 739300 -330.45937 -330.45937 -0.010926355 -0.0053424605 -0.017530632 -0.0099059714 -330.45937 0 739400 -330.45937 -330.45937 0.022498729 0.045647985 0.012107136 0.0097410663 -330.45937 0 739500 -330.45937 -330.45937 0.00034985977 2.5557777e-05 -0.00049276231 0.0015167838 -330.45937 0 739600 -330.45937 -330.45937 7.3969507e-07 4.0973703e-05 -1.403034e-05 -2.4724278e-05 -330.45937 0 739643 -330.45937 -330.45937 -9.9069217e-08 -1.8405742e-06 2.3316716e-06 -7.8830506e-07 -330.45937 0 Loop time of 1.27606 on 1 procs for 994 steps with 116 atoms 57.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.459110095 -330.459369832 -330.459369832 Force two-norm initial, final = 0.368635 3.93536e-09 Force max component initial, final = 0.250766 2.88742e-09 Final line search alpha, max atom move = 1 2.88742e-09 Iterations, force evaluations = 994 1988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0887 | 1.0887 | 1.0887 | 0.0 | 85.32 Neigh | 0.069272 | 0.069272 | 0.069272 | 0.0 | 5.43 Comm | 0.046934 | 0.046934 | 0.046934 | 0.0 | 3.68 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.01 Modify | 0.00090885 | 0.00090885 | 0.00090885 | 0.0 | 0.07 Other | | 0.07008 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14797 ave 14797 max 14797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14797 Ave neighs/atom = 127.56 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 : 739643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739643 -330.42037 -330.42037 250.28638 274.22872 -151.15443 627.78485 -330.42037 0 739700 -330.42347 -330.42347 -19.577865 -6.4724165 -41.713163 -10.548015 -330.42347 0 739800 -330.4236 -330.4236 0.34645448 0.22651359 0.11254404 0.70030582 -330.4236 0 739900 -330.42361 -330.42361 -0.49188964 -0.3220374 -0.57248279 -0.58114872 -330.42361 0 740000 -330.42361 -330.42361 -0.73813926 -0.78810378 -1.2435003 -0.18281367 -330.42361 0 740100 -330.42361 -330.42361 -0.004500533 -0.0094473004 0.0019959991 -0.0060502978 -330.42361 0 740200 -330.42361 -330.42361 -7.6481705e-06 -8.9567256e-06 -1.8296031e-06 -1.2158183e-05 -330.42361 0 740300 -330.42361 -330.42361 -1.3266649e-06 -1.4170398e-06 -3.2190986e-06 6.5614355e-07 -330.42361 0 740328 -330.42361 -330.42361 -5.071957e-08 9.5356772e-07 -6.5689226e-07 -4.4883417e-07 -330.42361 0 Loop time of 0.613323 on 1 procs for 685 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 = -330.420373721 -330.423606861 -330.423606861 Force two-norm initial, final = 0.896135 1.63346e-09 Force max component initial, final = 0.777194 1.1806e-09 Final line search alpha, max atom move = 1 1.1806e-09 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50764 | 0.50764 | 0.50764 | 0.0 | 82.77 Neigh | 0.031619 | 0.031619 | 0.031619 | 0.0 | 5.16 Comm | 0.026733 | 0.026733 | 0.026733 | 0.0 | 4.36 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.02 Modify | 0.00060534 | 0.00060534 | 0.00060534 | 0.0 | 0.10 Other | | 0.0466 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14789 ave 14789 max 14789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14789 Ave neighs/atom = 127.491 Neighbor list builds = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 740328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 740328 -330.35422 -330.35422 416.48115 282.36726 -105.53397 1072.6102 -330.35422 0 740400 -330.36227 -330.36227 -2.1180102 2.7932828 -5.0304878 -4.1168255 -330.36227 0 740500 -330.36242 -330.36242 -0.56442805 -1.2933074 -0.32539145 -0.074585314 -330.36242 0 740600 -330.36242 -330.36242 -0.73837639 -1.7290383 -0.034620088 -0.45147076 -330.36242 0 740700 -330.36242 -330.36242 -0.53180874 -0.63729208 -0.6602416 -0.29789255 -330.36242 0 740800 -330.36242 -330.36242 0.08499845 0.099273236 0.17728952 -0.021567406 -330.36242 0 740900 -330.36242 -330.36242 0.22958903 0.14372335 0.24479517 0.30024856 -330.36242 0 741000 -330.36242 -330.36242 0.030689794 0.021713906 0.013134372 0.057221104 -330.36242 0 741100 -330.36242 -330.36242 -0.0014619401 -0.0011716618 -0.0016609452 -0.0015532132 -330.36242 0 741200 -330.36242 -330.36242 -8.477649e-05 -0.00021142801 -0.00018244098 0.00013953952 -330.36242 0 741300 -330.36242 -330.36242 -2.4711395e-05 -7.4861056e-05 5.2145051e-06 -4.4876343e-06 -330.36242 0 741400 -330.36242 -330.36242 -0.00016882704 -0.00023762264 -0.00010320081 -0.00016565766 -330.36242 0 741487 -330.36242 -330.36242 7.6856604e-09 -1.3698161e-08 -1.7383686e-08 5.4138828e-08 -330.36242 0 Loop time of 1.06261 on 1 procs for 1159 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 = -330.354224989 -330.362421624 -330.362421624 Force two-norm initial, final = 1.42943 7.75268e-11 Force max component initial, final = 1.32814 6.70179e-11 Final line search alpha, max atom move = 1 6.70179e-11 Iterations, force evaluations = 1159 2318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85991 | 0.85991 | 0.85991 | 0.0 | 80.92 Neigh | 0.037247 | 0.037247 | 0.037247 | 0.0 | 3.51 Comm | 0.055075 | 0.055075 | 0.055075 | 0.0 | 5.18 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.02 Modify | 0.0010457 | 0.0010457 | 0.0010457 | 0.0 | 0.10 Other | | 0.1091 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 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 : 741487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741487 -330.27085 -330.27085 488.59921 221.396 -58.330859 1302.7325 -330.27085 0 741500 -330.28089 -330.28089 -7.0045235 -46.897146 -7.3566373 33.240213 -330.28089 0 741600 -330.28223 -330.28223 10.861271 -6.9427095 26.518872 13.00765 -330.28223 0 741700 -330.28231 -330.28231 0.28740585 0.30559347 -0.84167513 1.3982992 -330.28231 0 741800 -330.28231 -330.28231 0.17339989 0.3767101 0.16260078 -0.019111216 -330.28231 0 741900 -330.28231 -330.28231 -0.13012393 -0.072299275 -0.13186195 -0.18621058 -330.28231 0 742000 -330.28231 -330.28231 -0.064306461 -0.078973915 -0.075010551 -0.038934918 -330.28231 0 742009 -330.28231 -330.28231 0.0032319003 0.0078577841 0.011010436 -0.0091725194 -330.28231 0 Loop time of 0.488239 on 1 procs for 522 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 = -330.270848603 -330.28230747 -330.28230747 Force two-norm initial, final = 1.70044 2.65098e-05 Force max component initial, final = 1.61355 1.3644e-05 Final line search alpha, max atom move = 1 1.3644e-05 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37521 | 0.37521 | 0.37521 | 0.0 | 76.85 Neigh | 0.061551 | 0.061551 | 0.061551 | 0.0 | 12.61 Comm | 0.013439 | 0.013439 | 0.013439 | 0.0 | 2.75 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.03 Modify | 0.00048852 | 0.00048852 | 0.00048852 | 0.0 | 0.10 Other | | 0.03742 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3426 ave 3426 max 3426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14763 ave 14763 max 14763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14763 Ave neighs/atom = 127.267 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 : 742009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742009 -330.17863 -330.17863 513.26959 149.8721 -16.191399 1406.1281 -330.17863 0 742100 -330.19147 -330.19147 -6.1277873 -13.693618 21.599659 -26.289402 -330.19147 0 742200 -330.19151 -330.19151 0.45397088 0.084634173 0.86744968 0.40982878 -330.19151 0 742300 -330.19151 -330.19151 0.27428603 -0.078566615 1.21244 -0.31101528 -330.19151 0 742400 -330.19151 -330.19151 0.054245969 0.043031359 0.079402436 0.040304112 -330.19151 0 742496 -330.19151 -330.19151 0.00056257297 0.00043776681 0.00052805358 0.00072189851 -330.19151 0 Loop time of 0.459743 on 1 procs for 487 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 = -330.178628842 -330.191508888 -330.191508888 Force two-norm initial, final = 1.81941 1.69076e-06 Force max component initial, final = 1.7422 8.94187e-07 Final line search alpha, max atom move = 1 8.94187e-07 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37528 | 0.37528 | 0.37528 | 0.0 | 81.63 Neigh | 0.03555 | 0.03555 | 0.03555 | 0.0 | 7.73 Comm | 0.013127 | 0.013127 | 0.013127 | 0.0 | 2.86 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.00043344 | 0.00043344 | 0.00043344 | 0.0 | 0.09 Other | | 0.03529 | | | 7.68 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: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 Neighbor list builds = 106 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 742496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742496 -330.08459 -330.08459 510.24664 86.677624 14.77319 1429.2891 -330.08459 0 742500 -330.0882 -330.0882 -409.69059 -964.4769 -1079.4028 814.80794 -330.0882 0 742600 -330.09745 -330.09745 -2.8696459 -4.2809605 -9.1669923 4.8390151 -330.09745 0 742700 -330.09746 -330.09746 -0.14956171 -0.16873792 -0.02454352 -0.2554037 -330.09746 0 742800 -330.09746 -330.09746 0.10249119 0.15316308 0.068220994 0.086089497 -330.09746 0 742900 -330.09746 -330.09746 -0.95628573 -1.1709344 -0.64262399 -1.0552987 -330.09746 0 743000 -330.09746 -330.09746 0.00041002777 0.014634107 -0.007784978 -0.0056190456 -330.09746 0 743100 -330.09746 -330.09746 0.00052496833 0.00047635054 0.00087891576 0.00021963869 -330.09746 0 743109 -330.09746 -330.09746 7.4201254e-06 1.1209347e-05 6.7498197e-05 -5.6447168e-05 -330.09746 0 Loop time of 0.562365 on 1 procs for 613 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 = -330.084592388 -330.097463366 -330.097463366 Force two-norm initial, final = 1.84199 1.91173e-07 Force max component initial, final = 1.77154 8.36931e-08 Final line search alpha, max atom move = 1 8.36931e-08 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45682 | 0.45682 | 0.45682 | 0.0 | 81.23 Neigh | 0.038202 | 0.038202 | 0.038202 | 0.0 | 6.79 Comm | 0.014819 | 0.014819 | 0.014819 | 0.0 | 2.64 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.00056505 | 0.00056505 | 0.00056505 | 0.0 | 0.10 Other | | 0.05185 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 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 : 743109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743109 -329.9941 -329.9941 488.94481 38.786318 34.670074 1393.378 -329.9941 0 743200 -330.0059 -330.0059 11.077842 2.3588244 5.9595119 24.915189 -330.0059 0 743300 -330.00594 -330.00594 1.1194474 1.0695444 1.41494 0.87385767 -330.00594 0 743400 -330.00594 -330.00594 0.68552903 0.99273281 0.50016876 0.56368553 -330.00594 0 743500 -330.00595 -330.00595 -0.090151862 1.5547114 -0.73468182 -1.0904851 -330.00595 0 743600 -330.00595 -330.00595 0.002028668 -0.010981889 0.044610519 -0.027542626 -330.00595 0 743700 -330.00595 -330.00595 0.0038363622 0.049352006 0.059020198 -0.096863117 -330.00595 0 743800 -330.00595 -330.00595 -0.073799682 -0.045756381 -0.05224946 -0.12339321 -330.00595 0 743900 -330.00595 -330.00595 3.5205211e-05 0.00011392446 0.00014680823 -0.00015511706 -330.00595 0 743910 -330.00595 -330.00595 1.5739596e-05 -0.00013404628 -0.00020249485 0.00038375992 -330.00595 0 Loop time of 0.695793 on 1 procs for 801 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 = -329.994099901 -330.005945952 -330.005945952 Force two-norm initial, final = 1.7924 5.82117e-07 Force max component initial, final = 1.72768 4.75733e-07 Final line search alpha, max atom move = 1 4.75733e-07 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58403 | 0.58403 | 0.58403 | 0.0 | 83.94 Neigh | 0.031801 | 0.031801 | 0.031801 | 0.0 | 4.57 Comm | 0.018303 | 0.018303 | 0.018303 | 0.0 | 2.63 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00071001 | 0.00071001 | 0.00071001 | 0.0 | 0.10 Other | | 0.0608 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 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 : 743910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743910 -329.91086 -329.91086 454.99948 8.0320547 46.954083 1310.0123 -329.91086 0 744000 -329.92098 -329.92098 -19.894074 -40.480778 -0.19667145 -19.004771 -329.92098 0 744100 -329.92104 -329.92104 0.26172742 0.38221635 0.68820223 -0.28523633 -329.92104 0 744200 -329.92104 -329.92104 0.14807643 1.2969911 -0.45304093 -0.3997209 -329.92104 0 744300 -329.92104 -329.92104 -0.00042900702 -0.0010296334 -0.0015030086 0.001245621 -329.92104 0 744400 -329.92104 -329.92104 3.8205033e-06 -0.00018330447 1.7090272e-05 0.00017767571 -329.92104 0 744500 -329.92104 -329.92104 4.3321019e-07 -2.7257804e-08 -3.097302e-06 4.4241903e-06 -329.92104 0 744600 -329.92104 -329.92104 2.3561895e-08 2.7453024e-08 3.0832298e-08 1.2400362e-08 -329.92104 0 744672 -329.92104 -329.92104 2.9748981e-09 -1.5605011e-09 4.7698253e-09 5.7153703e-09 -329.92104 0 Loop time of 0.699163 on 1 procs for 762 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 = -329.910859099 -329.921041305 -329.921041305 Force two-norm initial, final = 1.6839 1.5175e-11 Force max component initial, final = 1.62492 7.08809e-12 Final line search alpha, max atom move = 1 7.08809e-12 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5582 | 0.5582 | 0.5582 | 0.0 | 79.84 Neigh | 0.029421 | 0.029421 | 0.029421 | 0.0 | 4.21 Comm | 0.0429 | 0.0429 | 0.0429 | 0.0 | 6.14 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00071263 | 0.00071263 | 0.00071263 | 0.0 | 0.10 Other | | 0.06781 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 70 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 744672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744672 -329.90697 -329.90697 70.181037 25.977196 -30.011782 214.5777 -329.90697 0 744700 -329.90722 -329.90722 -6.7193648 -8.4849393 -2.3613578 -9.3117973 -329.90722 0 744800 -329.90724 -329.90724 -0.086670909 -0.13420841 -0.00048740561 -0.12531691 -329.90724 0 744900 -329.90724 -329.90724 0.26865469 0.21273953 0.32197964 0.2712449 -329.90724 0 745000 -329.90724 -329.90724 0.044622986 -0.007239638 -0.046299984 0.18740858 -329.90724 0 745075 -329.90724 -329.90724 -0.0041590245 -0.021321338 0.0081262595 0.00071800484 -329.90724 0 Loop time of 0.363508 on 1 procs for 403 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 = -329.90697179 -329.907240407 -329.907240407 Force two-norm initial, final = 0.278872 2.87359e-05 Force max component initial, final = 0.266256 2.64577e-05 Final line search alpha, max atom move = 1 2.64577e-05 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29987 | 0.29987 | 0.29987 | 0.0 | 82.49 Neigh | 0.026939 | 0.026939 | 0.026939 | 0.0 | 7.41 Comm | 0.0093842 | 0.0093842 | 0.0093842 | 0.0 | 2.58 Output | 7.1287e-05 | 7.1287e-05 | 7.1287e-05 | 0.0 | 0.02 Modify | 0.00035262 | 0.00035262 | 0.00035262 | 0.0 | 0.10 Other | | 0.02689 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 745075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745075 -329.82297 -329.82297 407.79122 -14.584624 44.532696 1193.4256 -329.82297 0 745100 -329.83078 -329.83078 19.488009 34.134305 30.078126 -5.7484038 -329.83078 0 745200 -329.83117 -329.83117 2.6575267 -3.8510586 -21.106069 32.929708 -329.83117 0 745300 -329.83118 -329.83118 -1.4536124 -1.2692905 -3.2749592 0.1834126 -329.83118 0 745400 -329.83118 -329.83118 -1.6884724 -3.7921259 -0.12939105 -1.1439003 -329.83118 0 745500 -329.83118 -329.83118 -0.47359039 -0.62789177 -0.44943501 -0.3434444 -329.83118 0 745600 -329.83118 -329.83118 -0.27418066 -0.23448919 -0.30081258 -0.28724022 -329.83118 0 745700 -329.83118 -329.83118 -0.2472468 -0.18684539 -0.27400265 -0.28089236 -329.83118 0 745800 -329.83118 -329.83118 0.019332676 0.015748128 0.018670787 0.023579113 -329.83118 0 745900 -329.83118 -329.83118 1.7457949e-05 0.00015420712 0.00013546334 -0.00023729661 -329.83118 0 746000 -329.83118 -329.83118 -1.5014966e-05 9.9371191e-07 -1.5441184e-05 -3.0597427e-05 -329.83118 0 746100 -329.83118 -329.83118 -2.1946104e-06 -2.5581692e-06 -1.7407637e-06 -2.2848984e-06 -329.83118 0 746186 -329.83118 -329.83118 -9.3997974e-09 4.7340749e-08 -6.543716e-08 -1.0102981e-08 -329.83118 0 Loop time of 0.940057 on 1 procs for 1111 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 = -329.82296996 -329.831180675 -329.831180675 Force two-norm initial, final = 1.5333 1.03289e-10 Force max component initial, final = 1.48093 8.12254e-11 Final line search alpha, max atom move = 1 8.12254e-11 Iterations, force evaluations = 1111 2222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74259 | 0.74259 | 0.74259 | 0.0 | 78.99 Neigh | 0.050735 | 0.050735 | 0.050735 | 0.0 | 5.40 Comm | 0.04006 | 0.04006 | 0.04006 | 0.0 | 4.26 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.02 Modify | 0.0011141 | 0.0011141 | 0.0011141 | 0.0 | 0.12 Other | | 0.1053 | | | 11.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 120 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 746186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746186 -329.75888 -329.75888 344.09342 -43.390938 39.482565 1036.1886 -329.75888 0 746200 -329.76428 -329.76428 49.196036 56.818729 30.627413 60.141967 -329.76428 0 746300 -329.76497 -329.76497 2.4397827 3.9428987 -4.5899146 7.9663641 -329.76497 0 746400 -329.76499 -329.76499 3.3652168 3.2097978 3.9586093 2.9272433 -329.76499 0 746500 -329.76499 -329.76499 0.47981209 0.54820698 0.50026358 0.39096571 -329.76499 0 746600 -329.76499 -329.76499 -0.098184216 -0.35986439 -0.0066188489 0.071930593 -329.76499 0 746700 -329.76499 -329.76499 -0.069505867 -0.047129452 0.0010365997 -0.16242475 -329.76499 0 746800 -329.76499 -329.76499 -0.0054283767 -0.0044574383 -0.0057194324 -0.0061082595 -329.76499 0 746806 -329.76499 -329.76499 -0.00061390164 -0.00066613328 -0.00060077022 -0.00057480142 -329.76499 0 Loop time of 0.65756 on 1 procs for 620 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 = -329.758880464 -329.764985805 -329.764985805 Force two-norm initial, final = 1.33191 1.51456e-06 Force max component initial, final = 1.28625 8.27251e-07 Final line search alpha, max atom move = 1 8.27251e-07 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51711 | 0.51711 | 0.51711 | 0.0 | 78.64 Neigh | 0.06945 | 0.06945 | 0.06945 | 0.0 | 10.56 Comm | 0.027433 | 0.027433 | 0.027433 | 0.0 | 4.17 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00056005 | 0.00056005 | 0.00056005 | 0.0 | 0.09 Other | | 0.04289 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 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 : 746806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746806 -329.70444 -329.70444 279.60733 -59.885166 31.410385 867.29676 -329.70444 0 746900 -329.70868 -329.70868 4.0158085 1.3955779 6.8695811 3.7822664 -329.70868 0 747000 -329.70869 -329.70869 -0.11342039 -0.20964097 0.022072708 -0.15269291 -329.70869 0 747100 -329.70869 -329.70869 -0.08275303 -0.036490624 -0.16137964 -0.050388823 -329.70869 0 747200 -329.70869 -329.70869 0.0080864122 0.0031454135 -0.0030225162 0.024136339 -329.70869 0 747259 -329.70869 -329.70869 0.0010056345 0.014160783 0.010901384 -0.022045264 -329.70869 0 Loop time of 0.721297 on 1 procs for 453 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 = -329.704437947 -329.708687885 -329.708687885 Force two-norm initial, final = 1.11613 3.85433e-05 Force max component initial, final = 1.0769 2.73706e-05 Final line search alpha, max atom move = 1 2.73706e-05 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5739 | 0.5739 | 0.5739 | 0.0 | 79.57 Neigh | 0.038495 | 0.038495 | 0.038495 | 0.0 | 5.34 Comm | 0.011876 | 0.011876 | 0.011876 | 0.0 | 1.65 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.01 Modify | 0.00045633 | 0.00045633 | 0.00045633 | 0.0 | 0.06 Other | | 0.09649 | | | 13.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 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 : 747259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 747259 -329.65959 -329.65959 219.14575 -59.461179 21.942435 694.956 -329.65959 0 747300 -329.66226 -329.66226 -28.044789 -57.381914 -13.883021 -12.869433 -329.66226 0 747400 -329.66232 -329.66232 -0.1773157 -2.9349364 0.61467395 1.7883153 -329.66232 0 747500 -329.66232 -329.66232 -0.32514815 -0.52787586 -0.42958179 -0.017986818 -329.66232 0 747600 -329.66232 -329.66232 -0.20194763 -0.25764054 -0.10306747 -0.24513488 -329.66232 0 747700 -329.66232 -329.66232 0.025675817 0.090534206 -0.01606972 0.002562964 -329.66232 0 747765 -329.66232 -329.66232 -0.019577962 -0.0067968341 -0.023199869 -0.028737183 -329.66232 0 Loop time of 0.918491 on 1 procs for 506 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 = -329.659587608 -329.662319115 -329.662319115 Force two-norm initial, final = 0.895257 4.77935e-05 Force max component initial, final = 0.863117 3.56882e-05 Final line search alpha, max atom move = 1 3.56882e-05 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72413 | 0.72413 | 0.72413 | 0.0 | 78.84 Neigh | 0.0852 | 0.0852 | 0.0852 | 0.0 | 9.28 Comm | 0.014811 | 0.014811 | 0.014811 | 0.0 | 1.61 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.01 Modify | 0.00056028 | 0.00056028 | 0.00056028 | 0.0 | 0.06 Other | | 0.09368 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14665 ave 14665 max 14665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14665 Ave neighs/atom = 126.422 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 : 747765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 747765 -329.62459 -329.62459 165.88481 -39.689681 12.523248 524.82088 -329.62459 0 747800 -329.62608 -329.62608 -11.376599 -13.39755 -9.1711001 -11.561147 -329.62608 0 747900 -329.62616 -329.62616 -0.11170339 -0.4603125 -0.16502451 0.29022683 -329.62616 0 748000 -329.62616 -329.62616 -0.086299892 -0.045449949 0.0023955917 -0.21584532 -329.62616 0 748100 -329.62616 -329.62616 -0.015710437 0.0068661963 -0.0077860032 -0.046211504 -329.62616 0 748200 -329.62616 -329.62616 -0.00061017953 -0.00030591569 -0.00018390068 -0.0013407222 -329.62616 0 748275 -329.62616 -329.62616 2.5001428e-06 1.5649808e-06 3.4127035e-06 2.522744e-06 -329.62616 0 Loop time of 0.810846 on 1 procs for 510 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 = -329.624589331 -329.626160937 -329.626160937 Force two-norm initial, final = 0.675544 5.62674e-09 Force max component initial, final = 0.651937 4.23985e-09 Final line search alpha, max atom move = 1 4.23985e-09 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60994 | 0.60994 | 0.60994 | 0.0 | 75.22 Neigh | 0.080156 | 0.080156 | 0.080156 | 0.0 | 9.89 Comm | 0.013065 | 0.013065 | 0.013065 | 0.0 | 1.61 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.01 Modify | 0.00053287 | 0.00053287 | 0.00053287 | 0.0 | 0.07 Other | | 0.1071 | | | 13.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14667 ave 14667 max 14667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14667 Ave neighs/atom = 126.44 Neighbor list builds = 65 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 748275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748275 -329.6001 -329.6001 118.40095 -7.966611 4.9248528 358.24462 -329.6001 0 748300 -329.6008 -329.6008 -1.9103946 -8.2903365 3.4090578 -0.84990523 -329.6008 0 748400 -329.60084 -329.60084 2.874115 2.2675695 6.2526573 0.10211825 -329.60084 0 748500 -329.60084 -329.60084 0.31811853 -0.13159064 0.56448599 0.52146024 -329.60084 0 748600 -329.60084 -329.60084 0.35930269 0.37054474 0.068072892 0.63929044 -329.60084 0 748700 -329.60084 -329.60084 -2.0585284e-05 0.00015949673 -0.00031566674 9.4414158e-05 -329.60084 0 748800 -329.60084 -329.60084 -1.956596e-06 -5.5800526e-07 -2.7523178e-06 -2.5594649e-06 -329.60084 0 748900 -329.60084 -329.60084 3.7114274e-09 4.1359066e-08 6.1088989e-08 -9.1313773e-08 -329.60084 0 749000 -329.60084 -329.60084 7.9886646e-10 1.2862083e-09 4.3037385e-09 -3.1933475e-09 -329.60084 0 Loop time of 1.16531 on 1 procs for 725 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 = -329.600096515 -329.600844224 -329.600844224 Force two-norm initial, final = 0.460119 7.47855e-12 Force max component initial, final = 0.44508 5.34751e-12 Final line search alpha, max atom move = 1 5.34751e-12 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0018 | 1.0018 | 1.0018 | 0.0 | 85.97 Neigh | 0.046438 | 0.046438 | 0.046438 | 0.0 | 3.99 Comm | 0.017623 | 0.017623 | 0.017623 | 0.0 | 1.51 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.00076318 | 0.00076318 | 0.00076318 | 0.0 | 0.07 Other | | 0.09851 | | | 8.45 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: 14675 ave 14675 max 14675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14675 Ave neighs/atom = 126.509 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 : 749000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749000 -329.58696 -329.58696 67.732635 12.083488 0.54117843 190.57324 -329.58696 0 749100 -329.58718 -329.58718 -0.88514381 -0.68053273 -0.54909591 -1.4258028 -329.58718 0 749200 -329.58718 -329.58718 0.5950187 0.91282546 0.61688157 0.25534907 -329.58718 0 749300 -329.58718 -329.58718 0.12845208 -0.11972572 0.35363832 0.15144364 -329.58718 0 749400 -329.58718 -329.58718 0.012074559 -0.21041307 -0.31860673 0.56524347 -329.58718 0 749500 -329.58718 -329.58718 -0.021131162 -0.021269208 -0.020233247 -0.021891032 -329.58718 0 749600 -329.58718 -329.58718 -0.00096931051 -0.0016574046 -0.0011967905 -5.3736439e-05 -329.58718 0 749700 -329.58718 -329.58718 -5.0712784e-05 -7.6163773e-05 -1.4677348e-06 -7.4506844e-05 -329.58718 0 749800 -329.58718 -329.58718 2.6017984e-08 2.1397108e-08 2.9202279e-08 2.7454565e-08 -329.58718 0 749831 -329.58718 -329.58718 -3.9457354e-09 -8.6002775e-09 -2.0900843e-09 -1.1468442e-09 -329.58718 0 Loop time of 1.10874 on 1 procs for 831 steps with 116 atoms 61.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.586956692 -329.587182032 -329.587182032 Force two-norm initial, final = 0.245574 1.14334e-11 Force max component initial, final = 0.236792 1.06866e-11 Final line search alpha, max atom move = 1 1.06866e-11 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95907 | 0.95907 | 0.95907 | 0.0 | 86.50 Neigh | 0.020748 | 0.020748 | 0.020748 | 0.0 | 1.87 Comm | 0.04899 | 0.04899 | 0.04899 | 0.0 | 4.42 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.02 Modify | 0.00087357 | 0.00087357 | 0.00087357 | 0.0 | 0.08 Other | | 0.07889 | | | 7.12 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: 14671 ave 14671 max 14671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14671 Ave neighs/atom = 126.474 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 : 749831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749831 -329.58571 -329.58571 6.8940272 3.0968782 -1.090825 18.676028 -329.58571 0 749900 -329.58572 -329.58572 -0.10941295 -0.005640981 -0.017760416 -0.30483746 -329.58572 0 750000 -329.58573 -329.58573 -0.070938993 -0.048740975 -0.24571852 0.081642514 -329.58573 0 750100 -329.58573 -329.58573 -0.073071447 -0.032249733 -0.06650466 -0.12045995 -329.58573 0 750200 -329.58573 -329.58573 0.043502879 0.020902681 0.027495884 0.082110073 -329.58573 0 750299 -329.58573 -329.58573 0.0013026418 -0.0022962679 0.0033360078 0.0028681856 -329.58573 0 Loop time of 0.554598 on 1 procs for 468 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 = -329.585709318 -329.585725049 -329.585725049 Force two-norm initial, final = 0.0288857 1.03176e-05 Force max component initial, final = 0.0232069 4.14537e-06 Final line search alpha, max atom move = 1 4.14537e-06 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44576 | 0.44576 | 0.44576 | 0.0 | 80.38 Neigh | 0.0087636 | 0.0087636 | 0.0087636 | 0.0 | 1.58 Comm | 0.012036 | 0.012036 | 0.012036 | 0.0 | 2.17 Output | 7.8678e-05 | 7.8678e-05 | 7.8678e-05 | 0.0 | 0.01 Modify | 0.00051522 | 0.00051522 | 0.00051522 | 0.0 | 0.09 Other | | 0.08744 | | | 15.77 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: 14659 ave 14659 max 14659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14659 Ave neighs/atom = 126.371 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 : 750299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750299 -329.5964 -329.5964 -54.285511 -11.333732 -2.327689 -149.19511 -329.5964 0 750300 -329.5964 -329.5964 40.867865 58.965388 64.305765 -0.66755868 -329.5964 0 750400 -329.59654 -329.59654 0.54929497 0.73954182 0.37579256 0.53255052 -329.59654 0 750500 -329.59654 -329.59654 -0.059204005 0.10659753 -0.11997199 -0.16423756 -329.59654 0 750600 -329.59654 -329.59654 0.29274955 0.46195632 0.24580406 0.17048825 -329.59654 0 750700 -329.59654 -329.59654 0.26224422 0.32719314 0.2081495 0.25139002 -329.59654 0 750800 -329.59654 -329.59654 -6.2538428e-06 -9.211628e-05 -0.0011056422 0.0011789969 -329.59654 0 750900 -329.59654 -329.59654 -3.1378132e-06 -1.0648715e-06 2.3257122e-06 -1.067428e-05 -329.59654 0 750985 -329.59654 -329.59654 2.1889969e-07 4.2511645e-07 1.4896234e-07 8.2620266e-08 -329.59654 0 Loop time of 0.671512 on 1 procs for 686 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 = -329.596395819 -329.596541886 -329.596541886 Force two-norm initial, final = 0.19253 6.30022e-10 Force max component initial, final = 0.185391 5.28231e-10 Final line search alpha, max atom move = 1 5.28231e-10 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54928 | 0.54928 | 0.54928 | 0.0 | 81.80 Neigh | 0.02213 | 0.02213 | 0.02213 | 0.0 | 3.30 Comm | 0.014924 | 0.014924 | 0.014924 | 0.0 | 2.22 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00063396 | 0.00063396 | 0.00063396 | 0.0 | 0.09 Other | | 0.08442 | | | 12.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14659 ave 14659 max 14659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14659 Ave neighs/atom = 126.371 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 : 750985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750985 -329.61863 -329.61863 -103.07354 0.33378719 -5.712498 -303.84191 -329.61863 0 751000 -329.61916 -329.61916 -8.1190018 -1.9218574 -15.83388 -6.6012679 -329.61916 0 751100 -329.61921 -329.61921 -0.42860251 -1.2053524 -0.42809032 0.34763517 -329.61921 0 751200 -329.61921 -329.61921 0.37750065 0.27927928 0.44727722 0.40594546 -329.61921 0 751300 -329.61921 -329.61921 -0.045431666 0.11554825 -0.17521459 -0.076628661 -329.61921 0 751400 -329.61921 -329.61921 -0.19793099 -0.35910322 0.0086030618 -0.2432928 -329.61921 0 751500 -329.61921 -329.61921 -0.0003561948 0.00045718011 -0.00077367312 -0.00075209138 -329.61921 0 751600 -329.61921 -329.61921 -1.532841e-06 -3.51583e-05 4.9385486e-05 -1.8825709e-05 -329.61921 0 751700 -329.61921 -329.61921 -2.6987979e-08 -7.584932e-07 6.4998942e-07 2.753984e-08 -329.61921 0 751800 -329.61921 -329.61921 -1.9787111e-07 -7.5026402e-08 7.5280227e-09 -5.2611496e-07 -329.61921 0 Loop time of 0.625078 on 1 procs for 815 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.618632834 -329.619211733 -329.619211733 Force two-norm initial, final = 0.390293 6.62595e-10 Force max component initial, final = 0.377538 6.53733e-10 Final line search alpha, max atom move = 1 6.53733e-10 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52751 | 0.52751 | 0.52751 | 0.0 | 84.39 Neigh | 0.017794 | 0.017794 | 0.017794 | 0.0 | 2.85 Comm | 0.019068 | 0.019068 | 0.019068 | 0.0 | 3.05 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.03 Modify | 0.00073266 | 0.00073266 | 0.00073266 | 0.0 | 0.12 Other | | 0.05981 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14659 ave 14659 max 14659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14659 Ave neighs/atom = 126.371 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 : 751800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 751800 -329.65171 -329.65171 -143.77792 29.662633 -12.193151 -448.80324 -329.65171 0 751900 -329.65298 -329.65298 13.794521 18.644354 12.803304 9.9359058 -329.65298 0 752000 -329.65299 -329.65299 -0.9809895 -1.1635412 -0.67102265 -1.1084047 -329.65299 0 752100 -329.65299 -329.65299 0.12292145 0.40293766 -0.7042213 0.67004798 -329.65299 0 752200 -329.65299 -329.65299 -0.24828916 -0.31335359 0.023769229 -0.4552831 -329.65299 0 752300 -329.65299 -329.65299 0.0022274456 0.0015155422 0.0025851879 0.0025816069 -329.65299 0 752400 -329.65299 -329.65299 5.9786985e-05 4.1207741e-06 6.3726516e-05 0.00011151366 -329.65299 0 752416 -329.65299 -329.65299 -1.9228079e-05 0.00027035178 -8.4460607e-05 -0.00024357541 -329.65299 0 Loop time of 0.572495 on 1 procs for 616 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 = -329.651708301 -329.652986593 -329.652986593 Force two-norm initial, final = 0.577582 4.71677e-07 Force max component initial, final = 0.557604 3.35827e-07 Final line search alpha, max atom move = 1 3.35827e-07 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46194 | 0.46194 | 0.46194 | 0.0 | 80.69 Neigh | 0.027952 | 0.027952 | 0.027952 | 0.0 | 4.88 Comm | 0.01456 | 0.01456 | 0.01456 | 0.0 | 2.54 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00054574 | 0.00054574 | 0.00054574 | 0.0 | 0.10 Other | | 0.06739 | | | 11.77 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: 14666 ave 14666 max 14666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14666 Ave neighs/atom = 126.431 Neighbor list builds = 82 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 752416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752416 -329.69501 -329.69501 -187.6072 50.689762 -20.605703 -592.90565 -329.69501 0 752500 -329.69726 -329.69726 -13.703209 -29.791941 -18.695789 7.3781031 -329.69726 0 752600 -329.69728 -329.69728 -0.11391539 -0.4959372 0.8246243 -0.67043326 -329.69728 0 752700 -329.69728 -329.69728 -0.29946397 -0.75276265 -1.0331763 0.88754702 -329.69728 0 752800 -329.69728 -329.69728 -0.001556437 -0.04751243 -0.068076724 0.11091984 -329.69728 0 752900 -329.69728 -329.69728 -0.0033118749 0.024162333 -0.033571923 -0.00052603466 -329.69728 0 753000 -329.69728 -329.69728 0.00020440087 0.00028484967 8.1125519e-05 0.00024722742 -329.69728 0 753100 -329.69728 -329.69728 -0.00010290186 -7.6603322e-05 -0.00010862704 -0.00012347522 -329.69728 0 753200 -329.69728 -329.69728 1.464535e-08 1.804737e-08 7.0445484e-09 1.8844132e-08 -329.69728 0 753204 -329.69728 -329.69728 -4.7625976e-08 -8.0533491e-09 -7.5849803e-08 -5.8974777e-08 -329.69728 0 Loop time of 1.31162 on 1 procs for 788 steps with 116 atoms 47.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.695012615 -329.697284717 -329.697284717 Force two-norm initial, final = 0.763969 1.21731e-10 Force max component initial, final = 0.73654 9.42104e-11 Final line search alpha, max atom move = 1 9.42104e-11 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0945 | 1.0945 | 1.0945 | 0.0 | 83.44 Neigh | 0.050035 | 0.050035 | 0.050035 | 0.0 | 3.81 Comm | 0.064899 | 0.064899 | 0.064899 | 0.0 | 4.95 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.01 Modify | 0.00082803 | 0.00082803 | 0.00082803 | 0.0 | 0.06 Other | | 0.1012 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14674 ave 14674 max 14674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14674 Ave neighs/atom = 126.5 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 : 753204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753204 -329.74841 -329.74841 -238.86345 52.053481 -29.151141 -739.49268 -329.74841 0 753300 -329.752 -329.752 -2.8543117 -15.072196 5.1274757 1.3817854 -329.752 0 753400 -329.75201 -329.75201 -0.0066663917 0.043690475 0.038978024 -0.10266767 -329.75201 0 753500 -329.75202 -329.75202 0.010519028 0.008660083 -0.081634765 0.10453177 -329.75202 0 753600 -329.75202 -329.75202 -0.039606112 -0.023691525 -0.055904842 -0.039221969 -329.75202 0 753700 -329.75202 -329.75202 -8.765302e-05 -6.5032751e-05 2.7112431e-05 -0.00022503874 -329.75202 0 753800 -329.75202 -329.75202 -2.4018161e-07 1.2131965e-07 2.1971055e-08 -8.6383555e-07 -329.75202 0 753807 -329.75202 -329.75202 1.468866e-06 1.6566052e-06 1.3650664e-06 1.3849264e-06 -329.75202 0 Loop time of 1.03831 on 1 procs for 603 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 = -329.748411949 -329.752015521 -329.752015521 Force two-norm initial, final = 0.951519 3.17971e-09 Force max component initial, final = 0.918474 2.05683e-09 Final line search alpha, max atom move = 1 2.05683e-09 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84772 | 0.84772 | 0.84772 | 0.0 | 81.64 Neigh | 0.094009 | 0.094009 | 0.094009 | 0.0 | 9.05 Comm | 0.016808 | 0.016808 | 0.016808 | 0.0 | 1.62 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.01 Modify | 0.00063062 | 0.00063062 | 0.00063062 | 0.0 | 0.06 Other | | 0.07901 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 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 : 753807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753807 -329.81228 -329.81228 -294.76204 36.494271 -36.259974 -884.52043 -329.81228 0 753900 -329.81752 -329.81752 -3.4472903 4.5497002 -4.7754136 -10.116157 -329.81752 0 754000 -329.81755 -329.81755 -2.7376004 -1.8440613 -4.7216294 -1.6471106 -329.81755 0 754100 -329.81755 -329.81755 0.1208135 -0.025031983 0.29891385 0.088558621 -329.81755 0 754200 -329.81755 -329.81755 0.2645463 0.33035432 0.13240099 0.33088359 -329.81755 0 754211 -329.81755 -329.81755 0.019440451 0.0071416197 0.022050758 0.029128976 -329.81755 0 Loop time of 0.466014 on 1 procs for 404 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 = -329.812280023 -329.817547246 -329.817547246 Force two-norm initial, final = 1.13603 5.0211e-05 Force max component initial, final = 1.09835 3.61748e-05 Final line search alpha, max atom move = 1 3.61748e-05 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33399 | 0.33399 | 0.33399 | 0.0 | 71.67 Neigh | 0.087887 | 0.087887 | 0.087887 | 0.0 | 18.86 Comm | 0.011455 | 0.011455 | 0.011455 | 0.0 | 2.46 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00046158 | 0.00046158 | 0.00046158 | 0.0 | 0.10 Other | | 0.03215 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 754211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754211 -329.88719 -329.88719 -348.61929 10.67582 -40.650977 -1015.8827 -329.88719 0 754300 -329.89427 -329.89427 -38.406026 -59.311163 -69.417861 13.510945 -329.89427 0 754400 -329.89433 -329.89433 -1.460527 -2.2302382 -1.4122321 -0.73911082 -329.89433 0 754500 -329.89433 -329.89433 0.14943734 -0.63994472 0.3593848 0.72887194 -329.89433 0 754600 -329.89433 -329.89433 -0.0481377 -0.12151176 0.062874457 -0.085775797 -329.89433 0 754700 -329.89433 -329.89433 -0.15265531 -0.065978258 -0.20983947 -0.1821482 -329.89433 0 754724 -329.89433 -329.89433 -0.059603071 -0.063421872 -0.078117121 -0.037270221 -329.89433 0 Loop time of 0.751223 on 1 procs for 513 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 = -329.887194736 -329.894334874 -329.894334874 Force two-norm initial, final = 1.30378 0.0001334 Force max component initial, final = 1.26111 9.69436e-05 Final line search alpha, max atom move = 1 9.69436e-05 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57497 | 0.57497 | 0.57497 | 0.0 | 76.54 Neigh | 0.053984 | 0.053984 | 0.053984 | 0.0 | 7.19 Comm | 0.031276 | 0.031276 | 0.031276 | 0.0 | 4.16 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.01 Modify | 0.00054073 | 0.00054073 | 0.00054073 | 0.0 | 0.07 Other | | 0.09035 | | | 12.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 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 : 754724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754724 -329.97317 -329.97317 -390.31523 -15.843851 -40.016552 -1115.0853 -329.97317 0 754800 -329.98201 -329.98201 -7.6406128 -0.85831151 -9.0628062 -13.000721 -329.98201 0 754900 -329.9821 -329.9821 -16.884602 -41.987015 -22.285894 13.619103 -329.9821 0 755000 -329.9821 -329.9821 -0.4385054 -0.74096887 -0.27056957 -0.30397777 -329.9821 0 755100 -329.9821 -329.9821 -0.36733126 -1.7764422 -0.25627443 0.93072289 -329.9821 0 755200 -329.9821 -329.9821 -0.0076890847 -0.0043183034 -0.011021574 -0.0077273764 -329.9821 0 755238 -329.9821 -329.9821 -0.00095220966 -0.001004868 0.001016307 -0.0028680681 -329.9821 0 Loop time of 0.881665 on 1 procs for 514 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 = -329.973168439 -329.982103761 -329.982103761 Force two-norm initial, final = 1.43205 7.66924e-06 Force max component initial, final = 1.38379 3.55977e-06 Final line search alpha, max atom move = 1 3.55977e-06 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73021 | 0.73021 | 0.73021 | 0.0 | 82.82 Neigh | 0.049591 | 0.049591 | 0.049591 | 0.0 | 5.62 Comm | 0.022653 | 0.022653 | 0.022653 | 0.0 | 2.57 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.00052714 | 0.00052714 | 0.00052714 | 0.0 | 0.06 Other | | 0.07859 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 116 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 755238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755238 -330.06853 -330.06853 -412.10458 -37.10001 -30.820099 -1168.3936 -330.06853 0 755300 -330.0787 -330.0787 35.564644 78.93475 -29.028478 56.787658 -330.0787 0 755400 -330.07885 -330.07885 -2.9801509 1.110763 -8.5344894 -1.5167262 -330.07885 0 755500 -330.07885 -330.07885 -0.50155438 -0.2212134 -0.47635157 -0.80709818 -330.07885 0 755600 -330.07885 -330.07885 0.14735107 0.33980778 -0.094536794 0.19678222 -330.07885 0 755700 -330.07885 -330.07885 0.010902047 0.015969056 0.01189045 0.0048466344 -330.07885 0 755800 -330.07885 -330.07885 -0.00010518227 -0.001666187 0.0026638808 -0.0013132406 -330.07885 0 755900 -330.07885 -330.07885 -4.6835742e-05 -7.1855061e-05 -4.3331341e-05 -2.5320825e-05 -330.07885 0 756000 -330.07885 -330.07885 2.8740336e-09 -4.3908923e-07 -6.7320398e-07 1.1209153e-06 -330.07885 0 756100 -330.07885 -330.07885 5.3277503e-09 5.9929399e-10 2.8966165e-08 -1.3582208e-08 -330.07885 0 756109 -330.07885 -330.07885 -2.321105e-08 -2.1983762e-08 -4.5304502e-08 -2.3448851e-09 -330.07885 0 Loop time of 1.09801 on 1 procs for 871 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 = -330.068529002 -330.078853382 -330.078853382 Force two-norm initial, final = 1.50286 6.7958e-11 Force max component initial, final = 1.44942 5.61808e-11 Final line search alpha, max atom move = 1 5.61808e-11 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90334 | 0.90334 | 0.90334 | 0.0 | 82.27 Neigh | 0.080294 | 0.080294 | 0.080294 | 0.0 | 7.31 Comm | 0.032914 | 0.032914 | 0.032914 | 0.0 | 3.00 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.01 Modify | 0.00083327 | 0.00083327 | 0.00083327 | 0.0 | 0.08 Other | | 0.08048 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14727 Ave neighs/atom = 126.957 Neighbor list builds = 106 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 756109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 756109 -330.1694 -330.1694 -415.7299 -60.209394 -12.59916 -1174.3812 -330.1694 0 756200 -330.18036 -330.18036 12.265322 14.597013 2.6389991 19.559955 -330.18036 0 756300 -330.1805 -330.1805 1.1395198 1.2277718 0.77986258 1.4109251 -330.1805 0 756400 -330.1805 -330.1805 -1.3630178 -2.3838247 -1.6609738 -0.044254766 -330.1805 0 756500 -330.1805 -330.1805 -0.057896789 -0.039053405 -0.092110414 -0.042526549 -330.1805 0 756560 -330.1805 -330.1805 -3.5830019e-05 0.0010712208 -0.0011062713 -7.2439599e-05 -330.1805 0 Loop time of 0.447021 on 1 procs for 451 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 = -330.169401868 -330.180501203 -330.180501203 Force two-norm initial, final = 1.5139 4.60146e-06 Force max component initial, final = 1.45631 1.37134e-06 Final line search alpha, max atom move = 1 1.37134e-06 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34862 | 0.34862 | 0.34862 | 0.0 | 77.99 Neigh | 0.045824 | 0.045824 | 0.045824 | 0.0 | 10.25 Comm | 0.012515 | 0.012515 | 0.012515 | 0.0 | 2.80 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.01 Modify | 0.0003922 | 0.0003922 | 0.0003922 | 0.0 | 0.09 Other | | 0.03961 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14753 ave 14753 max 14753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14753 Ave neighs/atom = 127.181 Neighbor list builds = 139 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 : 756560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 756560 -330.27003 -330.27003 -401.10718 -90.322393 15.815801 -1128.815 -330.27003 0 756600 -330.28066 -330.28066 -60.911881 -51.090017 -128.11479 -3.53083 -330.28066 0 756700 -330.28105 -330.28105 -6.7091162 -11.921891 -2.2044984 -6.0009597 -330.28105 0 756800 -330.28105 -330.28105 -0.2187018 -0.3526369 -0.094714655 -0.20875385 -330.28105 0 756900 -330.28105 -330.28105 -0.28889681 -0.44454546 0.022463953 -0.44460893 -330.28105 0 757000 -330.28105 -330.28105 -0.13599149 -0.43553619 0.045858136 -0.018296423 -330.28105 0 757100 -330.28105 -330.28105 0.13430822 0.22689792 0.26765688 -0.091630146 -330.28105 0 757200 -330.28105 -330.28105 0.05655893 0.048231427 0.03844394 0.083001422 -330.28105 0 757239 -330.28105 -330.28105 -0.047439912 -0.024086232 -0.0072473614 -0.11098614 -330.28105 0 Loop time of 0.672704 on 1 procs for 679 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 = -330.270030285 -330.281049496 -330.281049496 Force two-norm initial, final = 1.46013 0.000145472 Force max component initial, final = 1.3993 0.000137618 Final line search alpha, max atom move = 1 0.000137618 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52972 | 0.52972 | 0.52972 | 0.0 | 78.74 Neigh | 0.063208 | 0.063208 | 0.063208 | 0.0 | 9.40 Comm | 0.024612 | 0.024612 | 0.024612 | 0.0 | 3.66 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.02 Modify | 0.00058317 | 0.00058317 | 0.00058317 | 0.0 | 0.09 Other | | 0.05446 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 110 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 : 757239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757239 -330.36303 -330.36303 -363.13912 -126.3167 53.518294 -1016.619 -330.36303 0 757300 -330.37262 -330.37262 -10.60831 -14.612737 -9.1776033 -8.0345893 -330.37262 0 757400 -330.37279 -330.37279 -0.18172541 -0.38352607 -0.5160331 0.35438293 -330.37279 0 757500 -330.37279 -330.37279 0.28661082 0.83764794 -0.54466914 0.56685367 -330.37279 0 757600 -330.37279 -330.37279 -1.142073 -2.5770241 -2.3425342 1.4933391 -330.37279 0 757700 -330.37279 -330.37279 -0.35280075 -0.73712866 -0.35728997 0.036016391 -330.37279 0 757800 -330.37279 -330.37279 -0.1244793 0.034143787 -0.18812487 -0.21945682 -330.37279 0 757900 -330.37279 -330.37279 -0.22620983 -0.30962927 0.031391299 -0.40039152 -330.37279 0 758000 -330.37279 -330.37279 -0.04490192 -0.052612282 -0.036720355 -0.045373122 -330.37279 0 758047 -330.37279 -330.37279 -0.0036908697 -0.0036472787 -0.0052267101 -0.0021986203 -330.37279 0 Loop time of 0.712893 on 1 procs for 808 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 = -330.363030078 -330.372790913 -330.372790913 Force two-norm initial, final = 1.32393 9.89365e-06 Force max component initial, final = 1.2598 6.47425e-06 Final line search alpha, max atom move = 1 6.47425e-06 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56185 | 0.56185 | 0.56185 | 0.0 | 78.81 Neigh | 0.046171 | 0.046171 | 0.046171 | 0.0 | 6.48 Comm | 0.027269 | 0.027269 | 0.027269 | 0.0 | 3.83 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.02 Modify | 0.00072765 | 0.00072765 | 0.00072765 | 0.0 | 0.10 Other | | 0.07675 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 758047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 758047 -330.44004 -330.44004 -292.59732 -160.46622 95.460197 -812.78595 -330.44004 0 758100 -330.4469 -330.4469 23.061777 60.769433 -23.848291 32.264189 -330.4469 0 758200 -330.44711 -330.44711 1.5294908 1.6999426 1.6810602 1.2074694 -330.44711 0 758300 -330.44712 -330.44712 -0.53341461 -1.154075 0.38284946 -0.82901829 -330.44712 0 758400 -330.44712 -330.44712 0.019358296 -0.048818164 -0.22532231 0.33221537 -330.44712 0 758500 -330.44712 -330.44712 0.00012172251 9.579265e-05 0.00010248117 0.00016689372 -330.44712 0 758600 -330.44712 -330.44712 6.8380632e-06 2.3701835e-06 5.6254404e-06 1.2518566e-05 -330.44712 0 758700 -330.44712 -330.44712 -6.5612189e-10 -9.4894056e-09 2.3773181e-09 5.1437219e-09 -330.44712 0 758748 -330.44712 -330.44712 -1.3451158e-10 -5.3023805e-09 -1.1937237e-09 6.0925695e-09 -330.44712 0 Loop time of 1.14414 on 1 procs for 701 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 = -330.440039957 -330.447117048 -330.447117048 Force two-norm initial, final = 1.07659 1.399e-11 Force max component initial, final = 1.00691 7.54978e-12 Final line search alpha, max atom move = 1 7.54978e-12 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96267 | 0.96267 | 0.96267 | 0.0 | 84.14 Neigh | 0.063574 | 0.063574 | 0.063574 | 0.0 | 5.56 Comm | 0.018237 | 0.018237 | 0.018237 | 0.0 | 1.59 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.01 Modify | 0.00073504 | 0.00073504 | 0.00073504 | 0.0 | 0.06 Other | | 0.0988 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14822 ave 14822 max 14822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14822 Ave neighs/atom = 127.776 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 : 758748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 758748 -330.49353 -330.49353 -177.6296 -171.28302 137.38311 -498.9889 -330.49353 0 758800 -330.49668 -330.49668 -3.0929681 -9.6363903 -5.7760312 6.1335173 -330.49668 0 758900 -330.49676 -330.49676 -0.78611947 -2.2665721 -0.62190164 0.53011535 -330.49676 0 759000 -330.49676 -330.49676 -4.3654931 -5.818444 -3.6457564 -3.6322789 -330.49676 0 759100 -330.49676 -330.49676 -0.42122722 -2.6813022 -0.34175696 1.7593775 -330.49676 0 759200 -330.49676 -330.49676 -0.077590582 0.53280947 0.59332434 -1.3589056 -330.49676 0 759300 -330.49676 -330.49676 -0.00022912292 -0.005233804 -0.0047712737 0.009317709 -330.49676 0 759400 -330.49676 -330.49676 -4.0598673e-06 -0.00011255509 -0.00011048631 0.0002108618 -330.49676 0 759500 -330.49676 -330.49676 6.089966e-06 4.8829924e-06 7.3898824e-06 5.9970232e-06 -330.49676 0 759547 -330.49676 -330.49676 8.4029749e-08 6.6301581e-08 2.4565597e-08 1.6122207e-07 -330.49676 0 Loop time of 1.33043 on 1 procs for 799 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 = -330.493534289 -330.496764881 -330.496764881 Force two-norm initial, final = 0.702311 2.18721e-10 Force max component initial, final = 0.61801 1.99718e-10 Final line search alpha, max atom move = 1 1.99718e-10 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0636 | 1.0636 | 1.0636 | 0.0 | 79.95 Neigh | 0.095875 | 0.095875 | 0.095875 | 0.0 | 7.21 Comm | 0.047024 | 0.047024 | 0.047024 | 0.0 | 3.53 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.01 Modify | 0.00078845 | 0.00078845 | 0.00078845 | 0.0 | 0.06 Other | | 0.1229 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 Neighbor list builds = 101 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 759547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759547 -330.51964 -330.51964 -57.647682 -168.8951 173.63876 -177.68671 -330.51964 0 759600 -330.52015 -330.52015 4.7695022 6.4999967 1.0937489 6.7147608 -330.52015 0 759700 -330.52017 -330.52017 0.10810102 0.35037972 -0.045138525 0.019061875 -330.52017 0 759800 -330.52017 -330.52017 0.1950299 0.30380391 0.23736273 0.043923056 -330.52017 0 759900 -330.52017 -330.52017 0.20022027 -0.43484101 0.14810853 0.88739328 -330.52017 0 760000 -330.52017 -330.52017 -0.17784533 -0.093169152 -0.18592742 -0.25443942 -330.52017 0 760100 -330.52017 -330.52017 -0.028839326 -0.030994241 -0.022056351 -0.033467386 -330.52017 0 760200 -330.52017 -330.52017 -0.044131497 -0.070152458 -0.017910968 -0.044331066 -330.52017 0 760300 -330.52017 -330.52017 0.00020624627 0.0032179177 -0.0032281858 0.00062900693 -330.52017 0 760306 -330.52017 -330.52017 6.67426e-05 -0.0030410193 0.0021315452 0.0011097018 -330.52017 0 Loop time of 0.563315 on 1 procs for 759 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 = -330.519635716 -330.520168303 -330.520168303 Force two-norm initial, final = 0.379574 4.99663e-06 Force max component initial, final = 0.220031 3.7662e-06 Final line search alpha, max atom move = 1 3.7662e-06 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4703 | 0.4703 | 0.4703 | 0.0 | 83.49 Neigh | 0.022291 | 0.022291 | 0.022291 | 0.0 | 3.96 Comm | 0.017051 | 0.017051 | 0.017051 | 0.0 | 3.03 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.0006721 | 0.0006721 | 0.0006721 | 0.0 | 0.12 Other | | 0.05286 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 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 : 760306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760306 -330.52022 -330.52022 23.553804 -188.73081 207.78707 51.605146 -330.52022 0 760400 -330.52035 -330.52035 -3.8403783 -3.3534378 -5.2878964 -2.8798008 -330.52035 0 760500 -330.52036 -330.52036 0.39578652 0.60650087 0.25054744 0.33031124 -330.52036 0 760600 -330.52036 -330.52036 0.47836887 0.3758991 0.62770613 0.43150136 -330.52036 0 760700 -330.52036 -330.52036 0.0085397384 -0.0021384299 -0.010297429 0.038055074 -330.52036 0 760800 -330.52036 -330.52036 -0.015723459 -0.014519117 -0.02613943 -0.0065118289 -330.52036 0 760840 -330.52036 -330.52036 -0.00031634656 -0.00061164167 -0.00040256925 6.517124e-05 -330.52036 0 Loop time of 0.716768 on 1 procs for 534 steps with 116 atoms 53.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.520217222 -330.520355357 -330.520355357 Force two-norm initial, final = 0.35482 1.19406e-06 Force max component initial, final = 0.25729 7.57584e-07 Final line search alpha, max atom move = 1 7.57584e-07 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64053 | 0.64053 | 0.64053 | 0.0 | 89.36 Neigh | 0.0032191 | 0.0032191 | 0.0032191 | 0.0 | 0.45 Comm | 0.036052 | 0.036052 | 0.036052 | 0.0 | 5.03 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.01 Modify | 0.00047565 | 0.00047565 | 0.00047565 | 0.0 | 0.07 Other | | 0.0364 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 760840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760840 -330.50026 -330.50026 109.09857 -201.38681 244.62963 284.0529 -330.50026 0 760900 -330.50111 -330.50111 4.1704615 15.376038 -2.2140222 -0.65063139 -330.50111 0 761000 -330.50112 -330.50112 0.017985931 0.095277283 -0.00023678153 -0.041082707 -330.50112 0 761100 -330.50112 -330.50112 0.16247043 0.13947406 0.15675453 0.19118271 -330.50112 0 761200 -330.50112 -330.50112 -0.77796584 -0.56173186 -0.93775619 -0.83440948 -330.50112 0 761300 -330.50112 -330.50112 0.01436326 0.014933076 0.016648461 0.011508244 -330.50112 0 761400 -330.50112 -330.50112 0.0022220848 0.0036404656 0.0029283293 9.7459584e-05 -330.50112 0 761401 -330.50112 -330.50112 -0.00062808803 -0.0047155085 -0.0030084726 0.005839717 -330.50112 0 Loop time of 0.609643 on 1 procs for 561 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 = -330.500256552 -330.501118007 -330.501118007 Force two-norm initial, final = 0.538216 1.18008e-05 Force max component initial, final = 0.351732 7.23044e-06 Final line search alpha, max atom move = 1 7.23044e-06 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51403 | 0.51403 | 0.51403 | 0.0 | 84.32 Neigh | 0.027828 | 0.027828 | 0.027828 | 0.0 | 4.56 Comm | 0.012743 | 0.012743 | 0.012743 | 0.0 | 2.09 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00054979 | 0.00054979 | 0.00054979 | 0.0 | 0.09 Other | | 0.05437 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 761401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761401 -330.46658 -330.46658 155.73609 -205.95533 251.75479 421.40882 -330.46658 0 761500 -330.46822 -330.46822 -2.004365 -5.4474578 -0.0097719519 -0.55586537 -330.46822 0 761600 -330.46822 -330.46822 -0.6638809 -0.13217913 -1.3151019 -0.54436165 -330.46822 0 761700 -330.46822 -330.46822 -0.30053753 -0.25930003 -0.057252181 -0.58506037 -330.46822 0 761800 -330.46822 -330.46822 -0.0053349159 0.047557878 0.026609357 -0.090171983 -330.46822 0 761900 -330.46822 -330.46822 -0.00040111885 0.0016484022 -0.0010439539 -0.0018078049 -330.46822 0 762000 -330.46822 -330.46822 -1.5502623e-05 -1.0386036e-05 -1.8865609e-05 -1.7256222e-05 -330.46822 0 762075 -330.46822 -330.46822 1.9624117e-07 1.6752083e-06 -2.8066314e-06 1.7201466e-06 -330.46822 0 Loop time of 0.722269 on 1 procs for 674 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 = -330.466578248 -330.46822087 -330.46822087 Force two-norm initial, final = 0.678436 4.67882e-09 Force max component initial, final = 0.521856 3.47527e-09 Final line search alpha, max atom move = 1 3.47527e-09 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62577 | 0.62577 | 0.62577 | 0.0 | 86.64 Neigh | 0.017933 | 0.017933 | 0.017933 | 0.0 | 2.48 Comm | 0.015188 | 0.015188 | 0.015188 | 0.0 | 2.10 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.01 Modify | 0.00061321 | 0.00061321 | 0.00061321 | 0.0 | 0.08 Other | | 0.06266 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 Neighbor list builds = 50 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 762075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762075 -330.42621 -330.42621 167.187 -196.34147 233.1833 464.71916 -330.42621 0 762100 -330.42799 -330.42799 2.0321817 7.3332423 -1.1057611 -0.13093595 -330.42799 0 762200 -330.42809 -330.42809 -1.5648112 -14.634111 5.4942544 4.4454232 -330.42809 0 762300 -330.42809 -330.42809 -0.058982463 -0.62066623 0.17753265 0.26618619 -330.42809 0 762400 -330.42809 -330.42809 0.034953282 -0.085542985 0.43543684 -0.24503401 -330.42809 0 762500 -330.42809 -330.42809 0.14183073 0.02315484 0.17435527 0.22798208 -330.42809 0 762600 -330.42809 -330.42809 0.13142671 0.11827952 0.16608666 0.10991396 -330.42809 0 762700 -330.42809 -330.42809 0.1453214 0.23035009 0.13111441 0.07449971 -330.42809 0 762800 -330.42809 -330.42809 0.001440602 0.055427723 0.09722599 -0.14833191 -330.42809 0 762896 -330.42809 -330.42809 -0.00038235747 0.0027820873 0.0001956599 -0.0041248196 -330.42809 0 Loop time of 0.893513 on 1 procs for 821 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 = -330.426206312 -330.428092453 -330.428092453 Force two-norm initial, final = 0.710473 6.95365e-06 Force max component initial, final = 0.57555 5.10783e-06 Final line search alpha, max atom move = 1 5.10783e-06 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74885 | 0.74885 | 0.74885 | 0.0 | 83.81 Neigh | 0.023892 | 0.023892 | 0.023892 | 0.0 | 2.67 Comm | 0.028382 | 0.028382 | 0.028382 | 0.0 | 3.18 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.00076079 | 0.00076079 | 0.00076079 | 0.0 | 0.09 Other | | 0.09149 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14812 ave 14812 max 14812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14812 Ave neighs/atom = 127.69 Neighbor list builds = 68 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 762896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762896 -330.38472 -330.38472 160.35335 -165.88209 200.9019 446.04024 -330.38472 0 762900 -330.38504 -330.38504 -148.20106 -249.34437 -330.64371 135.38491 -330.38504 0 763000 -330.38639 -330.38639 2.2852618 0.63834307 2.1402664 4.077176 -330.38639 0 763100 -330.3864 -330.3864 -0.023465747 -0.11943143 0.029059817 0.019974367 -330.3864 0 763200 -330.3864 -330.3864 -0.0023441911 0.0028221182 0.0083273193 -0.018182011 -330.3864 0 763300 -330.3864 -330.3864 -0.0018958479 -0.0015118047 -0.0020124389 -0.0021633 -330.3864 0 763400 -330.3864 -330.3864 -1.5349909e-07 -2.1547228e-06 2.5674376e-06 -8.7321216e-07 -330.3864 0 763467 -330.3864 -330.3864 1.3385423e-09 7.5488933e-09 7.2251218e-09 -1.0758388e-08 -330.3864 0 Loop time of 0.677492 on 1 procs for 571 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 = -330.384717376 -330.386404254 -330.386404254 Force two-norm initial, final = 0.661653 2.97462e-11 Force max component initial, final = 0.552477 1.3324e-11 Final line search alpha, max atom move = 1 1.3324e-11 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56069 | 0.56069 | 0.56069 | 0.0 | 82.76 Neigh | 0.029159 | 0.029159 | 0.029159 | 0.0 | 4.30 Comm | 0.013931 | 0.013931 | 0.013931 | 0.0 | 2.06 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00054288 | 0.00054288 | 0.00054288 | 0.0 | 0.08 Other | | 0.07305 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3427 ave 3427 max 3427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 86 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 763467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763467 -330.34661 -330.34661 146.41029 -109.71794 162.16866 386.78014 -330.34661 0 763500 -330.34783 -330.34783 -6.3545404 -0.54208563 -10.682043 -7.8394923 -330.34783 0 763600 -330.34786 -330.34786 -0.18546416 -0.84343384 0.13998443 0.14705694 -330.34786 0 763700 -330.34786 -330.34786 -0.14653436 -0.19856431 0.3528549 -0.59389367 -330.34786 0 763800 -330.34786 -330.34786 -0.077190085 0.082461578 -0.17909495 -0.13493688 -330.34786 0 763886 -330.34786 -330.34786 0.067668683 0.12501042 0.059442009 0.018553623 -330.34786 0 Loop time of 0.310818 on 1 procs for 419 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 = -330.346608136 -330.347864962 -330.347864962 Force two-norm initial, final = 0.556689 0.000175492 Force max component initial, final = 0.479128 0.000154898 Final line search alpha, max atom move = 1 0.000154898 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2547 | 0.2547 | 0.2547 | 0.0 | 81.95 Neigh | 0.018028 | 0.018028 | 0.018028 | 0.0 | 5.80 Comm | 0.0097241 | 0.0097241 | 0.0097241 | 0.0 | 3.13 Output | 7.534e-05 | 7.534e-05 | 7.534e-05 | 0.0 | 0.02 Modify | 0.00034451 | 0.00034451 | 0.00034451 | 0.0 | 0.11 Other | | 0.02794 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 763886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763886 -330.31555 -330.31555 127.27847 -38.130518 119.93199 300.03395 -330.31555 0 763900 -330.31624 -330.31624 -2.4060829 -0.57467027 4.6759457 -11.319524 -330.31624 0 764000 -330.31632 -330.31632 -0.016988789 -0.10519079 -0.098419746 0.15264417 -330.31632 0 764100 -330.31632 -330.31632 -0.41930805 -0.4278405 -0.73571838 -0.094365272 -330.31632 0 764200 -330.31632 -330.31632 -0.098900534 -0.31702313 0.13197785 -0.11165632 -330.31632 0 764300 -330.31632 -330.31632 0.030839494 0.037584857 0.031378829 0.023554795 -330.31632 0 764376 -330.31632 -330.31632 0.0012227535 0.00022416187 0.0020215596 0.0014225389 -330.31632 0 Loop time of 0.358067 on 1 procs for 490 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.315552356 -330.316320558 -330.316320558 Force two-norm initial, final = 0.419257 1.47126e-05 Force max component initial, final = 0.371708 2.92286e-06 Final line search alpha, max atom move = 1 2.92286e-06 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29505 | 0.29505 | 0.29505 | 0.0 | 82.40 Neigh | 0.019022 | 0.019022 | 0.019022 | 0.0 | 5.31 Comm | 0.011081 | 0.011081 | 0.011081 | 0.0 | 3.09 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00042272 | 0.00042272 | 0.00042272 | 0.0 | 0.12 Other | | 0.03241 | | | 9.05 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: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 764376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 764376 -330.2942 -330.2942 91.705424 12.158298 73.349757 189.60822 -330.2942 0 764400 -330.29451 -330.29451 -2.9908223 -3.7521048 -12.998966 7.7786041 -330.29451 0 764500 -330.29453 -330.29453 0.017900162 1.7309353 -0.95663973 -0.72059507 -330.29453 0 764600 -330.29453 -330.29453 0.036407941 0.16473081 -0.19459058 0.13908359 -330.29453 0 764700 -330.29453 -330.29453 0.067973856 -0.012447572 0.10450946 0.11185968 -330.29453 0 764800 -330.29453 -330.29453 -0.04446396 0.034028912 0.075099956 -0.24252075 -330.29453 0 764900 -330.29453 -330.29453 -0.0084779396 -0.038867873 -0.013604551 0.027038605 -330.29453 0 764976 -330.29453 -330.29453 -0.0025892322 -0.0013768851 -0.0045884151 -0.0018023964 -330.29453 0 Loop time of 0.554329 on 1 procs for 600 steps with 116 atoms 85.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.294200972 -330.294531715 -330.294531715 Force two-norm initial, final = 0.263558 9.40558e-06 Force max component initial, final = 0.234926 5.6855e-06 Final line search alpha, max atom move = 1 5.6855e-06 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46781 | 0.46781 | 0.46781 | 0.0 | 84.39 Neigh | 0.0089018 | 0.0089018 | 0.0089018 | 0.0 | 1.61 Comm | 0.014213 | 0.014213 | 0.014213 | 0.0 | 2.56 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00059867 | 0.00059867 | 0.00059867 | 0.0 | 0.11 Other | | 0.06269 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14763 ave 14763 max 14763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14763 Ave neighs/atom = 127.267 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 : 764976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 764976 -330.28385 -330.28385 31.149204 11.884191 22.44325 59.12017 -330.28385 0 765000 -330.2839 -330.2839 -0.41038396 -0.6318193 0.55482944 -1.154162 -330.2839 0 765100 -330.28391 -330.28391 0.31193875 0.32131459 0.74409845 -0.12959679 -330.28391 0 765200 -330.28391 -330.28391 0.04508992 -0.02076479 -0.02209534 0.17812989 -330.28391 0 765300 -330.28391 -330.28391 0.29242598 0.2956865 0.21317943 0.36841202 -330.28391 0 765371 -330.28391 -330.28391 0.0027452832 0.025985944 0.011087851 -0.028837945 -330.28391 0 Loop time of 0.292222 on 1 procs for 395 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 = -330.283852484 -330.283906217 -330.283906217 Force two-norm initial, final = 0.0856799 5.47626e-05 Force max component initial, final = 0.0732555 3.57331e-05 Final line search alpha, max atom move = 1 3.57331e-05 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24808 | 0.24808 | 0.24808 | 0.0 | 84.89 Neigh | 0.0067301 | 0.0067301 | 0.0067301 | 0.0 | 2.30 Comm | 0.0088713 | 0.0088713 | 0.0088713 | 0.0 | 3.04 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.03 Modify | 0.00035191 | 0.00035191 | 0.00035191 | 0.0 | 0.12 Other | | 0.02812 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14761 ave 14761 max 14761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14761 Ave neighs/atom = 127.25 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 : 765371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 765371 -330.28481 -330.28481 -43.109228 -20.393051 -29.890437 -79.044194 -330.28481 0 765400 -330.28485 -330.28485 -15.797109 -14.139156 -20.619374 -12.632798 -330.28485 0 765500 -330.28485 -330.28485 0.30748939 0.58081008 0.19095864 0.15069946 -330.28485 0 765600 -330.28485 -330.28485 -0.0041923654 0.013233446 0.014544793 -0.040355335 -330.28485 0 765678 -330.28485 -330.28485 -0.035200091 -0.010209333 -0.040699601 -0.054691337 -330.28485 0 Loop time of 0.303651 on 1 procs for 307 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 = -330.284805012 -330.284852398 -330.284852398 Force two-norm initial, final = 0.110741 0.000107098 Force max component initial, final = 0.0979457 6.77693e-05 Final line search alpha, max atom move = 1 6.77693e-05 Iterations, force evaluations = 307 614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23675 | 0.23675 | 0.23675 | 0.0 | 77.97 Neigh | 0.0085471 | 0.0085471 | 0.0085471 | 0.0 | 2.81 Comm | 0.026401 | 0.026401 | 0.026401 | 0.0 | 8.69 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.03 Modify | 0.00026965 | 0.00026965 | 0.00026965 | 0.0 | 0.09 Other | | 0.0316 | | | 10.41 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: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 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 : 765678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 765678 -330.29692 -330.29692 -106.83712 -33.15859 -79.553951 -207.79882 -330.29692 0 765700 -330.29722 -330.29722 -36.412069 -34.40131 -63.216185 -11.618711 -330.29722 0 765800 -330.29724 -330.29724 1.637832 1.3563053 2.1880262 1.3691647 -330.29724 0 765900 -330.29724 -330.29724 -0.11536436 -0.22138931 -0.057332481 -0.067371295 -330.29724 0 766000 -330.29724 -330.29724 -0.013627444 -0.10933849 0.16960839 -0.10115223 -330.29724 0 766100 -330.29724 -330.29724 -0.00055276816 -1.5366956e-05 -0.0022249639 0.00058202638 -330.29724 0 766200 -330.29724 -330.29724 -1.3350715e-05 -1.3967345e-05 -1.0757731e-05 -1.5327069e-05 -330.29724 0 766300 -330.29724 -330.29724 3.1058409e-08 -1.2243024e-07 5.3254534e-07 -3.1693987e-07 -330.29724 0 766303 -330.29724 -330.29724 -5.3579456e-08 5.4963436e-09 6.064539e-07 -7.7268861e-07 -330.29724 0 Loop time of 0.451475 on 1 procs for 625 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.29692368 -330.297243571 -330.297243571 Force two-norm initial, final = 0.287166 1.24314e-09 Force max component initial, final = 0.257479 9.57424e-10 Final line search alpha, max atom move = 1 9.57424e-10 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37815 | 0.37815 | 0.37815 | 0.0 | 83.76 Neigh | 0.017207 | 0.017207 | 0.017207 | 0.0 | 3.81 Comm | 0.013792 | 0.013792 | 0.013792 | 0.0 | 3.05 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.03 Modify | 0.00054383 | 0.00054383 | 0.00054383 | 0.0 | 0.12 Other | | 0.04165 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 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 : 766303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766303 -330.31938 -330.31938 -145.95724 2.5562205 -123.67251 -316.75544 -330.31938 0 766400 -330.32013 -330.32013 -1.9139058 -4.9408881 3.3641311 -4.1649604 -330.32013 0 766500 -330.32015 -330.32015 4.295771 3.7710162 6.7988817 2.317415 -330.32015 0 766600 -330.32015 -330.32015 0.59357092 0.82944776 0.78452055 0.16674445 -330.32015 0 766700 -330.32015 -330.32015 -0.30766308 -0.18901936 -0.46176512 -0.27220476 -330.32015 0 766800 -330.32015 -330.32015 -0.012388785 -0.016560925 -0.0085550421 -0.012050389 -330.32015 0 766900 -330.32015 -330.32015 -0.00049191879 -0.0003446243 -0.00024630888 -0.00088482319 -330.32015 0 767000 -330.32015 -330.32015 1.6356772e-07 -1.1335771e-07 5.4297992e-07 6.1080959e-08 -330.32015 0 767059 -330.32015 -330.32015 -2.1409738e-07 -5.3285273e-07 -8.3445037e-07 7.2501095e-07 -330.32015 0 Loop time of 1.15957 on 1 procs for 756 steps with 116 atoms 52.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.319377064 -330.320150077 -330.320150077 Force two-norm initial, final = 0.4347 1.52792e-09 Force max component initial, final = 0.39245 1.03375e-09 Final line search alpha, max atom move = 1 1.03375e-09 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9821 | 0.9821 | 0.9821 | 0.0 | 84.69 Neigh | 0.05024 | 0.05024 | 0.05024 | 0.0 | 4.33 Comm | 0.051279 | 0.051279 | 0.051279 | 0.0 | 4.42 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.01 Modify | 0.00072503 | 0.00072503 | 0.00072503 | 0.0 | 0.06 Other | | 0.07508 | | | 6.47 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: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 120 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 767059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 767059 -330.35015 -330.35015 -167.50286 66.269729 -162.79093 -405.98738 -330.35015 0 767100 -330.35138 -330.35138 17.488312 16.801745 21.910246 13.752944 -330.35138 0 767200 -330.35146 -330.35146 -0.63000624 0.87072943 -1.2902531 -1.470495 -330.35146 0 767300 -330.35146 -330.35146 -0.92551106 -0.54181482 -1.3976236 -0.83709478 -330.35146 0 767400 -330.35146 -330.35146 -0.26911673 -0.81748278 0.072763384 -0.062630793 -330.35146 0 767500 -330.35146 -330.35146 0.026448293 0.13753426 0.049692807 -0.10788219 -330.35146 0 767600 -330.35146 -330.35146 -0.0020941144 -0.011092342 0.004284773 0.00052522586 -330.35146 0 767607 -330.35146 -330.35146 0.00424305 0.0011583913 -0.0018067423 0.013377501 -330.35146 0 Loop time of 0.574541 on 1 procs for 548 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 = -330.350153513 -330.351463994 -330.351463994 Force two-norm initial, final = 0.564955 2.17585e-05 Force max component initial, final = 0.502945 1.65737e-05 Final line search alpha, max atom move = 1 1.65737e-05 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43394 | 0.43394 | 0.43394 | 0.0 | 75.53 Neigh | 0.057478 | 0.057478 | 0.057478 | 0.0 | 10.00 Comm | 0.017213 | 0.017213 | 0.017213 | 0.0 | 3.00 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00067425 | 0.00067425 | 0.00067425 | 0.0 | 0.12 Other | | 0.06511 | | | 11.33 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: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 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 : 767607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 767607 -330.38627 -330.38627 -184.14632 121.19792 -198.63256 -475.00433 -330.38627 0 767700 -330.38809 -330.38809 -19.26539 -11.131218 -28.569796 -18.095156 -330.38809 0 767800 -330.38812 -330.38812 -0.31825645 -0.24526 -1.4701961 0.76068676 -330.38812 0 767900 -330.38812 -330.38812 -0.22092417 0.33266822 -0.10343633 -0.89200439 -330.38812 0 768000 -330.38812 -330.38812 -0.17419373 -0.15492188 0.0014831139 -0.36914242 -330.38812 0 768100 -330.38812 -330.38812 -0.0090135843 0.0084657832 -0.017678921 -0.017827615 -330.38812 0 768200 -330.38812 -330.38812 -0.0079728853 -0.0062298721 -0.0017143429 -0.015974441 -330.38812 0 768258 -330.38812 -330.38812 -5.6940881e-05 -0.00018463774 -0.00021576658 0.00022958168 -330.38812 0 Loop time of 0.884632 on 1 procs for 651 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 = -330.386268349 -330.388117283 -330.388117283 Force two-norm initial, final = 0.674199 4.83912e-07 Force max component initial, final = 0.588364 2.84409e-07 Final line search alpha, max atom move = 1 2.84409e-07 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72809 | 0.72809 | 0.72809 | 0.0 | 82.30 Neigh | 0.046986 | 0.046986 | 0.046986 | 0.0 | 5.31 Comm | 0.031609 | 0.031609 | 0.031609 | 0.0 | 3.57 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00069642 | 0.00069642 | 0.00069642 | 0.0 | 0.08 Other | | 0.07713 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 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 : 768258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768258 -330.42402 -330.42402 -195.01927 154.91035 -230.28449 -509.68368 -330.42402 0 768300 -330.4261 -330.4261 7.3960268 3.8232344 15.032683 3.3321635 -330.4261 0 768400 -330.42623 -330.42623 10.511759 6.5725634 14.662024 10.300689 -330.42623 0 768500 -330.42623 -330.42623 -0.33381811 -0.24772904 -0.43807059 -0.31565469 -330.42623 0 768600 -330.42623 -330.42623 -0.25909607 -0.29594082 -0.12828983 -0.35305755 -330.42623 0 768700 -330.42623 -330.42623 0.073987205 0.10533726 0.056213029 0.060411324 -330.42623 0 768776 -330.42623 -330.42623 0.0029576827 0.002621132 0.0029009903 0.0033509259 -330.42623 0 Loop time of 0.835649 on 1 procs for 518 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 = -330.424018639 -330.426230575 -330.426230575 Force two-norm initial, final = 0.738441 2.76828e-05 Force max component initial, final = 0.631224 5.87769e-06 Final line search alpha, max atom move = 1 5.87769e-06 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69677 | 0.69677 | 0.69677 | 0.0 | 83.38 Neigh | 0.087118 | 0.087118 | 0.087118 | 0.0 | 10.43 Comm | 0.01319 | 0.01319 | 0.01319 | 0.0 | 1.58 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.01 Modify | 0.00050044 | 0.00050044 | 0.00050044 | 0.0 | 0.06 Other | | 0.03798 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14795 ave 14795 max 14795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14795 Ave neighs/atom = 127.543 Neighbor list builds = 78 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 768776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768776 -330.45851 -330.45851 -186.09945 176.08726 -252.80588 -481.57972 -330.45851 0 768800 -330.46034 -330.46034 7.9982019 4.3036908 -2.7202259 22.411141 -330.46034 0 768900 -330.46062 -330.46062 -8.229911 -22.072686 17.38064 -19.997687 -330.46062 0 769000 -330.46062 -330.46062 1.1623799 2.604096 1.3661918 -0.48314797 -330.46062 0 769100 -330.46063 -330.46063 0.30987268 0.28271316 0.41795407 0.2289508 -330.46063 0 769200 -330.46063 -330.46063 0.033194567 0.094886011 0.036877293 -0.032179602 -330.46063 0 769300 -330.46063 -330.46063 0.00020189036 0.00015927251 -8.8821468e-05 0.00053522005 -330.46063 0 769400 -330.46063 -330.46063 -0.0016347216 -0.0010942051 -0.0019810376 -0.0018289221 -330.46063 0 769435 -330.46063 -330.46063 2.3808453e-05 2.4335456e-05 6.0968183e-05 -1.3878279e-05 -330.46063 0 Loop time of 1.15098 on 1 procs for 659 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 = -330.458513964 -330.460626144 -330.460626144 Force two-norm initial, final = 0.725971 1.00823e-07 Force max component initial, final = 0.59632 7.54955e-08 Final line search alpha, max atom move = 1 7.54955e-08 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92824 | 0.92824 | 0.92824 | 0.0 | 80.65 Neigh | 0.081165 | 0.081165 | 0.081165 | 0.0 | 7.05 Comm | 0.033347 | 0.033347 | 0.033347 | 0.0 | 2.90 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.01 Modify | 0.0007453 | 0.0007453 | 0.0007453 | 0.0 | 0.06 Other | | 0.1073 | | | 9.33 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: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 769435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769435 -330.48303 -330.48303 -140.82837 193.4769 -258.03793 -357.92408 -330.48303 0 769500 -330.48435 -330.48435 -7.5691772 6.41794 -28.104639 -1.0208323 -330.48435 0 769600 -330.48439 -330.48439 6.19842 7.1807336 4.0305434 7.383983 -330.48439 0 769700 -330.48439 -330.48439 1.8461741 2.0820943 2.3101286 1.1462995 -330.48439 0 769800 -330.48439 -330.48439 0.93123396 1.6853134 1.7887737 -0.68038516 -330.48439 0 769900 -330.48439 -330.48439 -0.067137028 0.00093778819 -0.24166085 0.039311973 -330.48439 0 770000 -330.48439 -330.48439 -0.017089638 0.0040386597 -0.02270002 -0.032607554 -330.48439 0 770100 -330.48439 -330.48439 -0.027987253 -0.02763582 -0.021198042 -0.035127897 -330.48439 0 770200 -330.48439 -330.48439 0.018427318 0.013837131 0.021129066 0.020315757 -330.48439 0 770300 -330.48439 -330.48439 2.193328e-05 5.4473707e-06 3.6727272e-05 2.3625198e-05 -330.48439 0 770400 -330.48439 -330.48439 -1.0076736e-08 -3.7681754e-08 9.5254092e-09 -2.0738633e-09 -330.48439 0 770430 -330.48439 -330.48439 2.3609085e-09 5.5291008e-09 -3.8443274e-08 3.9996899e-08 -330.48439 0 Loop time of 0.816581 on 1 procs for 995 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.483034196 -330.484391502 -330.484391502 Force two-norm initial, final = 0.609221 7.17575e-11 Force max component initial, final = 0.443131 4.9525e-11 Final line search alpha, max atom move = 1 4.9525e-11 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68083 | 0.68083 | 0.68083 | 0.0 | 83.38 Neigh | 0.029598 | 0.029598 | 0.029598 | 0.0 | 3.62 Comm | 0.025258 | 0.025258 | 0.025258 | 0.0 | 3.09 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.02 Modify | 0.0010366 | 0.0010366 | 0.0010366 | 0.0 | 0.13 Other | | 0.07966 | | | 9.76 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: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 770430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 770430 -330.48966 -330.48966 -49.197562 209.33038 -237.60169 -119.32138 -330.48966 0 770500 -330.48999 -330.48999 -0.15509593 -0.70542033 -0.34803786 0.5881704 -330.48999 0 770600 -330.49 -330.49 0.15725773 0.99913492 0.71975247 -1.2471142 -330.49 0 770700 -330.49 -330.49 -0.13481142 0.046469516 -0.10070708 -0.35019669 -330.49 0 770800 -330.49 -330.49 -0.38117594 -0.31874552 -0.53152657 -0.29325575 -330.49 0 770900 -330.49 -330.49 -0.0070612963 0.0045527709 -0.019272196 -0.0064644636 -330.49 0 771000 -330.49 -330.49 -0.025784528 0.14230744 -0.089251976 -0.13040905 -330.49 0 771100 -330.49 -330.49 -0.006552756 0.0095212264 -0.026431159 -0.0027483359 -330.49 0 771200 -330.49 -330.49 -0.00027578012 3.4159965e-05 0.00027323493 -0.0011347353 -330.49 0 771300 -330.49 -330.49 -3.0222398e-06 -3.0303766e-05 1.4121841e-05 7.1152054e-06 -330.49 0 771400 -330.49 -330.49 -3.2508897e-07 -1.850099e-07 -3.611818e-07 -4.2907521e-07 -330.49 0 771434 -330.49 -330.49 -8.5958441e-08 -4.2592765e-08 -1.0266981e-07 -1.1261274e-07 -330.49 0 Loop time of 0.801343 on 1 procs for 1004 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 = -330.489655743 -330.489996602 -330.489996602 Force two-norm initial, final = 0.4224 1.96465e-10 Force max component initial, final = 0.294127 1.39409e-10 Final line search alpha, max atom move = 1 1.39409e-10 Iterations, force evaluations = 1004 2008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67895 | 0.67895 | 0.67895 | 0.0 | 84.73 Neigh | 0.016792 | 0.016792 | 0.016792 | 0.0 | 2.10 Comm | 0.023938 | 0.023938 | 0.023938 | 0.0 | 2.99 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.02 Modify | 0.0010567 | 0.0010567 | 0.0010567 | 0.0 | 0.13 Other | | 0.08041 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 Neighbor list builds = 42 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 771434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771434 -330.47165 -330.47165 93.200715 238.30096 -198.80785 240.10903 -330.47165 0 771500 -330.47231 -330.47231 -2.3045703 -3.4800718 -0.9795622 -2.4540769 -330.47231 0 771600 -330.47233 -330.47233 -7.2297374 -5.1159766 -15.240206 -1.3330294 -330.47233 0 771700 -330.47233 -330.47233 -2.0617535 -3.4296159 -0.88449769 -1.8711469 -330.47233 0 771800 -330.47233 -330.47233 0.059540678 -0.064174709 0.24234307 0.00045367059 -330.47233 0 771900 -330.47233 -330.47233 -0.00081719043 -0.0026115399 0.0033005909 -0.0031406223 -330.47233 0 772000 -330.47233 -330.47233 -0.00012278367 0.0011997146 9.4610826e-05 -0.0016626765 -330.47233 0 772100 -330.47233 -330.47233 -0.00028341017 -8.2724464e-06 -0.00025450959 -0.00058744849 -330.47233 0 772200 -330.47233 -330.47233 -1.1008428e-06 -1.1512058e-06 -1.2661069e-06 -8.852157e-07 -330.47233 0 772300 -330.47233 -330.47233 1.7990292e-09 1.2196773e-09 -1.0629948e-09 5.2404052e-09 -330.47233 0 Loop time of 0.738391 on 1 procs for 866 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 = -330.471646994 -330.47232807 -330.47232807 Force two-norm initial, final = 0.493639 8.02844e-12 Force max component initial, final = 0.297216 6.48621e-12 Final line search alpha, max atom move = 1 6.48621e-12 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62378 | 0.62378 | 0.62378 | 0.0 | 84.48 Neigh | 0.018536 | 0.018536 | 0.018536 | 0.0 | 2.51 Comm | 0.022367 | 0.022367 | 0.022367 | 0.0 | 3.03 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.00092101 | 0.00092101 | 0.00092101 | 0.0 | 0.12 Other | | 0.07263 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 772300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 772300 -330.42356 -330.42356 313.10566 312.09606 -159.98808 787.20899 -330.42356 0 772400 -330.42829 -330.42829 -1.8234748 -1.251094 -1.4284731 -2.7908573 -330.42829 0 772500 -330.42837 -330.42837 0.49062979 0.65645529 -0.21788061 1.0333147 -330.42837 0 772600 -330.42837 -330.42837 -0.014941964 0.10752103 -0.16860704 0.016260121 -330.42837 0 772700 -330.42837 -330.42837 0.33898263 0.34173367 0.53227521 0.142939 -330.42837 0 772800 -330.42837 -330.42837 0.026628369 0.014414663 0.033557811 0.031912632 -330.42837 0 772900 -330.42837 -330.42837 0.11457494 0.11682937 0.081731795 0.14516365 -330.42837 0 773000 -330.42837 -330.42837 0.0081697591 0.019848204 0.010549205 -0.0058881312 -330.42837 0 773100 -330.42837 -330.42837 -6.9440028e-05 -9.3018047e-05 -0.00023580897 0.00012050693 -330.42837 0 773200 -330.42837 -330.42837 0.00015324133 0.00019771638 0.00014448396 0.00011752365 -330.42837 0 773300 -330.42837 -330.42837 -1.9542806e-07 -1.4450561e-07 -1.1023512e-07 -3.3154344e-07 -330.42837 0 773330 -330.42837 -330.42837 2.3634469e-07 2.1266451e-07 2.6494537e-07 2.3142418e-07 -330.42837 0 Loop time of 0.941172 on 1 procs for 1030 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 = -330.423556815 -330.428369426 -330.428369426 Force two-norm initial, final = 1.10142 5.44247e-10 Force max component initial, final = 0.974514 3.28166e-10 Final line search alpha, max atom move = 1 3.28166e-10 Iterations, force evaluations = 1030 2060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76478 | 0.76478 | 0.76478 | 0.0 | 81.26 Neigh | 0.066001 | 0.066001 | 0.066001 | 0.0 | 7.01 Comm | 0.026356 | 0.026356 | 0.026356 | 0.0 | 2.80 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.02 Modify | 0.0010681 | 0.0010681 | 0.0010681 | 0.0 | 0.11 Other | | 0.08275 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14789 ave 14789 max 14789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14789 Ave neighs/atom = 127.491 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 : 773330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 773330 -330.35028 -330.35028 452.5347 295.49207 -114.78458 1176.8966 -330.35028 0 773400 -330.35987 -330.35987 18.050092 22.770216 14.22596 17.1541 -330.35987 0 773500 -330.35997 -330.35997 0.035020733 -1.3045907 -1.6457506 3.0554035 -330.35997 0 773600 -330.35998 -330.35998 -0.047253409 0.45836993 0.39733629 -0.99746645 -330.35998 0 773700 -330.35998 -330.35998 -0.0048576501 -0.050759107 0.039283953 -0.0030977964 -330.35998 0 773774 -330.35998 -330.35998 -0.003332956 -0.0029817312 -0.0032277128 -0.0037894239 -330.35998 0 Loop time of 0.396794 on 1 procs for 444 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.350279426 -330.359977499 -330.359977499 Force two-norm initial, final = 1.56372 7.65902e-06 Force max component initial, final = 1.45726 4.69071e-06 Final line search alpha, max atom move = 1 4.69071e-06 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30937 | 0.30937 | 0.30937 | 0.0 | 77.97 Neigh | 0.036628 | 0.036628 | 0.036628 | 0.0 | 9.23 Comm | 0.013392 | 0.013392 | 0.013392 | 0.0 | 3.37 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.0004518 | 0.0004518 | 0.0004518 | 0.0 | 0.11 Other | | 0.03688 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 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 : 773774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 773774 -330.26177 -330.26177 508.08273 222.65317 -68.408019 1370.003 -330.26177 0 773800 -330.27363 -330.27363 -11.7472 -39.216163 138.93005 -134.95549 -330.27363 0 773900 -330.27432 -330.27432 3.4505671 3.4116723 15.577729 -8.6377004 -330.27432 0 774000 -330.27432 -330.27432 0.8858898 2.3421867 0.18887461 0.12660806 -330.27432 0 774100 -330.27432 -330.27432 0.82473735 0.93188326 -0.6353655 2.1776943 -330.27432 0 774200 -330.27432 -330.27432 -0.54467417 -0.76442671 -0.5060842 -0.36351161 -330.27432 0 774300 -330.27432 -330.27432 -0.00052568867 -0.00044630591 -0.00053678013 -0.00059397997 -330.27432 0 774400 -330.27432 -330.27432 -2.0932552e-06 -1.3462277e-07 1.3153853e-06 -7.460528e-06 -330.27432 0 774500 -330.27432 -330.27432 7.6765993e-08 1.0999562e-08 2.7379965e-07 -5.450123e-08 -330.27432 0 774600 -330.27432 -330.27432 1.3373403e-09 -2.0991041e-09 3.4919098e-09 2.6192151e-09 -330.27432 0 774607 -330.27432 -330.27432 8.4276553e-09 8.5360072e-09 1.0167113e-08 6.5798456e-09 -330.27432 0 Loop time of 0.700059 on 1 procs for 833 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 = -330.261769871 -330.274324318 -330.274324318 Force two-norm initial, final = 1.78636 2.00226e-11 Force max component initial, final = 1.6969 1.25993e-11 Final line search alpha, max atom move = 1 1.25993e-11 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57215 | 0.57215 | 0.57215 | 0.0 | 81.73 Neigh | 0.035597 | 0.035597 | 0.035597 | 0.0 | 5.08 Comm | 0.021897 | 0.021897 | 0.021897 | 0.0 | 3.13 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.00093412 | 0.00093412 | 0.00093412 | 0.0 | 0.13 Other | | 0.06931 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3426 ave 3426 max 3426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 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 : 774607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 774607 -330.16594 -330.16594 525.47233 149.74572 -25.50775 1452.179 -330.16594 0 774700 -330.17953 -330.17953 1.9969309 -7.4775468 -0.59566002 14.064 -330.17953 0 774800 -330.17957 -330.17957 4.0558119 3.0642435 6.538567 2.5646251 -330.17957 0 774900 -330.17957 -330.17957 0.43317797 0.44328903 0.94319801 -0.086953122 -330.17957 0 775000 -330.17957 -330.17957 -0.25104635 1.1465088 -1.8222844 -0.077363518 -330.17957 0 775100 -330.17957 -330.17957 0.59186716 0.54317492 0.67424829 0.55817827 -330.17957 0 775200 -330.17957 -330.17957 0.023425253 -0.065764877 -0.10033871 0.23637935 -330.17957 0 775300 -330.17957 -330.17957 -0.022922795 -0.040411366 -0.043332462 0.014975442 -330.17957 0 775395 -330.17957 -330.17957 8.4209507e-05 -0.010093429 0.0052097297 0.0051363274 -330.17957 0 Loop time of 0.660944 on 1 procs for 788 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 = -330.165938045 -330.179572923 -330.179572923 Force two-norm initial, final = 1.87818 2.07687e-05 Force max component initial, final = 1.79931 1.25136e-05 Final line search alpha, max atom move = 1 1.25136e-05 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53957 | 0.53957 | 0.53957 | 0.0 | 81.64 Neigh | 0.034573 | 0.034573 | 0.034573 | 0.0 | 5.23 Comm | 0.020705 | 0.020705 | 0.020705 | 0.0 | 3.13 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00076437 | 0.00076437 | 0.00076437 | 0.0 | 0.12 Other | | 0.06519 | | | 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: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 127.103 Neighbor list builds = 87 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 775395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775395 -330.06967 -330.06967 521.6863 92.925172 8.8007649 1463.333 -330.06967 0 775400 -330.079 -330.079 -181.83565 -249.36841 -280.3774 -15.761144 -330.079 0 775500 -330.08296 -330.08296 -11.062666 -7.7809282 -14.78233 -10.624741 -330.08296 0 775600 -330.08305 -330.08305 0.79193647 1.9848095 1.1969693 -0.80596934 -330.08305 0 775700 -330.08305 -330.08305 0.4935097 1.0854225 0.89470179 -0.49959515 -330.08305 0 775800 -330.08305 -330.08305 0.0098555792 0.016388923 0.0071745224 0.0060032922 -330.08305 0 775900 -330.08305 -330.08305 -0.0017988313 -0.0020832047 -0.0016430195 -0.0016702698 -330.08305 0 776000 -330.08305 -330.08305 -6.3216308e-06 -1.077294e-05 -6.4515165e-05 5.6323213e-05 -330.08305 0 776100 -330.08305 -330.08305 -1.6539454e-07 -1.6674974e-07 -1.6135482e-07 -1.6807905e-07 -330.08305 0 776200 -330.08305 -330.08305 -3.7456033e-09 3.9274486e-09 -3.5838759e-08 2.0674501e-08 -330.08305 0 776214 -330.08305 -330.08305 -3.186795e-09 3.2592076e-09 -5.5418537e-09 -7.2777387e-09 -330.08305 0 Loop time of 0.680267 on 1 procs for 819 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.069666119 -330.083052142 -330.083052142 Force two-norm initial, final = 1.8857 2.02797e-11 Force max component initial, final = 1.81381 9.01857e-12 Final line search alpha, max atom move = 1 9.01857e-12 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55468 | 0.55468 | 0.55468 | 0.0 | 81.54 Neigh | 0.038287 | 0.038287 | 0.038287 | 0.0 | 5.63 Comm | 0.021715 | 0.021715 | 0.021715 | 0.0 | 3.19 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.03 Modify | 0.00081563 | 0.00081563 | 0.00081563 | 0.0 | 0.12 Other | | 0.06458 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 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 : 776214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 776214 -329.97823 -329.97823 499.79988 50.629005 31.271984 1417.4986 -329.97823 0 776300 -329.99032 -329.99032 -49.241504 -27.103622 -41.602032 -79.018859 -329.99032 0 776400 -329.99039 -329.99039 0.54829521 0.37799096 1.1182565 0.14863813 -329.99039 0 776500 -329.99039 -329.99039 0.60676304 0.47057367 1.0906929 0.25902257 -329.99039 0 776600 -329.99039 -329.99039 -0.089193347 -0.20954136 0.13996678 -0.19800546 -329.99039 0 776700 -329.99039 -329.99039 -0.0027268144 -0.0018078069 -0.00077769574 -0.0055949405 -329.99039 0 776763 -329.99039 -329.99039 -0.00065052759 -0.0021381717 -0.00080339197 0.00098998086 -329.99039 0 Loop time of 0.461978 on 1 procs for 549 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.978231132 -329.990388045 -329.990388045 Force two-norm initial, final = 1.82338 3.09882e-06 Force max component initial, final = 1.75768 2.6529e-06 Final line search alpha, max atom move = 1 2.6529e-06 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36557 | 0.36557 | 0.36557 | 0.0 | 79.13 Neigh | 0.037737 | 0.037737 | 0.037737 | 0.0 | 8.17 Comm | 0.015183 | 0.015183 | 0.015183 | 0.0 | 3.29 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.02 Modify | 0.00059843 | 0.00059843 | 0.00059843 | 0.0 | 0.13 Other | | 0.04279 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 104 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 776763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 776763 -329.89494 -329.89494 460.96054 17.063085 42.845801 1322.9727 -329.89494 0 776800 -329.90482 -329.90482 18.108344 48.199778 -36.783807 42.90906 -329.90482 0 776900 -329.90523 -329.90523 -1.7344027 -2.7509435 -2.4627668 0.010502294 -329.90523 0 777000 -329.90523 -329.90523 0.13403668 -0.04487027 -0.072018529 0.51899883 -329.90523 0 777100 -329.90523 -329.90523 -0.059051954 -0.25031169 -0.065285751 0.13844158 -329.90523 0 777200 -329.90523 -329.90523 0.11640595 0.17180696 0.09112834 0.086282543 -329.90523 0 777300 -329.90523 -329.90523 0.019861346 0.014672237 0.024869791 0.02004201 -329.90523 0 777400 -329.90523 -329.90523 0.00016945236 0.00058912609 -0.0017403573 0.0016595882 -329.90523 0 777414 -329.90523 -329.90523 0.00089827887 0.00071221102 0.0010943595 0.0008882661 -329.90523 0 Loop time of 0.559471 on 1 procs for 651 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 = -329.894935282 -329.905234091 -329.905234091 Force two-norm initial, final = 1.70026 2.14999e-06 Force max component initial, final = 1.6411 1.35797e-06 Final line search alpha, max atom move = 1 1.35797e-06 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44092 | 0.44092 | 0.44092 | 0.0 | 78.81 Neigh | 0.038257 | 0.038257 | 0.038257 | 0.0 | 6.84 Comm | 0.028222 | 0.028222 | 0.028222 | 0.0 | 5.04 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.03 Modify | 0.00067401 | 0.00067401 | 0.00067401 | 0.0 | 0.12 Other | | 0.05125 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 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 : 777414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777414 -329.89492 -329.89492 53.271286 20.060672 -22.052379 161.80556 -329.89492 0 777500 -329.89507 -329.89507 0.53537814 1.7495193 -3.0151474 2.8717625 -329.89507 0 777600 -329.89507 -329.89507 0.28186196 0.63371956 0.19515502 0.016711311 -329.89507 0 777700 -329.89507 -329.89507 0.13883171 0.36467521 0.10343738 -0.051617465 -329.89507 0 777800 -329.89507 -329.89507 0.00094630542 -0.0007498853 0.00080746037 0.0027813412 -329.89507 0 777900 -329.89507 -329.89507 -0.00033933834 -0.00031037931 -0.00030404823 -0.0004035875 -329.89507 0 778000 -329.89507 -329.89507 -0.00033078536 -0.00023468738 -0.00027038717 -0.00048728153 -329.89507 0 778100 -329.89507 -329.89507 3.0155619e-06 6.6978579e-06 3.8130753e-06 -1.4642475e-06 -329.89507 0 778200 -329.89507 -329.89507 7.7210986e-09 -4.3448513e-08 9.2707197e-08 -2.6095388e-08 -329.89507 0 778300 -329.89507 -329.89507 -5.5746015e-09 -1.0758952e-08 -5.5826309e-09 -3.8222216e-10 -329.89507 0 778308 -329.89507 -329.89507 -1.2663371e-09 -1.5644728e-09 -1.1133748e-10 -2.1232011e-09 -329.89507 0 Loop time of 0.994809 on 1 procs for 894 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 = -329.894919757 -329.895071353 -329.895071353 Force two-norm initial, final = 0.210201 3.83517e-12 Force max component initial, final = 0.200788 2.63465e-12 Final line search alpha, max atom move = 1 2.63465e-12 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81369 | 0.81369 | 0.81369 | 0.0 | 81.79 Neigh | 0.014752 | 0.014752 | 0.014752 | 0.0 | 1.48 Comm | 0.048378 | 0.048378 | 0.048378 | 0.0 | 4.86 Output | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 0.02 Modify | 0.00098467 | 0.00098467 | 0.00098467 | 0.0 | 0.10 Other | | 0.1168 | | | 11.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 778308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778308 -329.81097 -329.81097 405.5003 -15.044964 38.158072 1193.3878 -329.81097 0 778400 -329.81909 -329.81909 -2.1719759 -0.77148982 -1.5911288 -4.153309 -329.81909 0 778500 -329.81913 -329.81913 2.3717798 -0.15013822 4.7946682 2.4708094 -329.81913 0 778600 -329.81913 -329.81913 0.51401903 -0.60286971 1.0875299 1.0573969 -329.81913 0 778700 -329.81913 -329.81913 0.64495519 0.79743221 0.41152164 0.72591173 -329.81913 0 778800 -329.81913 -329.81913 0.029935777 0.014671296 0.073613736 0.0015222991 -329.81913 0 778900 -329.81913 -329.81913 0.00099436814 0.0011557267 0.00096234162 0.00086503607 -329.81913 0 778904 -329.81913 -329.81913 0.00018929791 0.00098570039 2.1814674e-05 -0.00043962134 -329.81913 0 Loop time of 0.552596 on 1 procs for 596 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.810972597 -329.819134414 -329.819134414 Force two-norm initial, final = 1.53298 1.85853e-06 Force max component initial, final = 1.48097 1.22384e-06 Final line search alpha, max atom move = 1 1.22384e-06 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44562 | 0.44562 | 0.44562 | 0.0 | 80.64 Neigh | 0.03296 | 0.03296 | 0.03296 | 0.0 | 5.96 Comm | 0.017973 | 0.017973 | 0.017973 | 0.0 | 3.25 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.00066447 | 0.00066447 | 0.00066447 | 0.0 | 0.12 Other | | 0.05524 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 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 : 778904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778904 -329.74686 -329.74686 341.03042 -45.528404 34.809491 1033.8102 -329.74686 0 779000 -329.75288 -329.75288 11.543812 26.060467 3.8481414 4.7228275 -329.75288 0 779100 -329.75291 -329.75291 1.5730709 2.894922 2.0207143 -0.19642357 -329.75291 0 779200 -329.75291 -329.75291 0.22857666 0.35010967 -0.28455517 0.62017548 -329.75291 0 779300 -329.75291 -329.75291 -0.0022473824 -0.037034346 -0.023094059 0.053386258 -329.75291 0 779399 -329.75291 -329.75291 -6.2469748e-05 -0.00076118266 0.00021549965 0.00035827377 -329.75291 0 Loop time of 0.737035 on 1 procs for 495 steps with 116 atoms 59.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.746861654 -329.75290847 -329.75290847 Force two-norm initial, final = 1.32881 1.10185e-06 Force max component initial, final = 1.28336 9.45332e-07 Final line search alpha, max atom move = 1 9.45332e-07 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5681 | 0.5681 | 0.5681 | 0.0 | 77.08 Neigh | 0.031193 | 0.031193 | 0.031193 | 0.0 | 4.23 Comm | 0.026814 | 0.026814 | 0.026814 | 0.0 | 3.64 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.01 Modify | 0.00053787 | 0.00053787 | 0.00053787 | 0.0 | 0.07 Other | | 0.1103 | | | 14.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 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 : 779399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 779399 -329.69221 -329.69221 279.40823 -59.455999 31.738441 865.94226 -329.69221 0 779400 -329.69253 -329.69253 -300.41431 -424.54811 -373.29472 -103.40011 -329.69253 0 779500 -329.69642 -329.69642 -18.533668 -22.57383 -6.7227053 -26.304469 -329.69642 0 779600 -329.69643 -329.69643 0.57265336 0.5174324 0.66695594 0.53357175 -329.69643 0 779700 -329.69643 -329.69643 0.29293156 0.27702254 0.20586987 0.39590228 -329.69643 0 779800 -329.69643 -329.69643 -0.056799497 -0.25742167 -0.084394536 0.17141771 -329.69643 0 779900 -329.69643 -329.69643 -0.10644768 -0.20892872 -0.077335933 -0.033078382 -329.69643 0 780000 -329.69643 -329.69643 -0.0078321262 -0.033452131 -0.030292404 0.040248156 -329.69643 0 780100 -329.69643 -329.69643 -0.0014390333 0.0018669987 -0.0074280297 0.0012439312 -329.69643 0 780200 -329.69643 -329.69643 -0.00016198154 -0.0001579371 -0.00015941738 -0.00016859014 -329.69643 0 780300 -329.69643 -329.69643 -2.2459649e-07 -1.7095709e-07 -2.4469607e-07 -2.5813631e-07 -329.69643 0 780348 -329.69643 -329.69643 4.1552496e-10 -8.8533795e-09 5.3816173e-09 4.7183371e-09 -329.69643 0 Loop time of 0.821439 on 1 procs for 949 steps with 116 atoms 90.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.692209241 -329.696429273 -329.696429273 Force two-norm initial, final = 1.11443 2.09336e-11 Force max component initial, final = 1.07527 1.09976e-11 Final line search alpha, max atom move = 1 1.09976e-11 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69347 | 0.69347 | 0.69347 | 0.0 | 84.42 Neigh | 0.033282 | 0.033282 | 0.033282 | 0.0 | 4.05 Comm | 0.023156 | 0.023156 | 0.023156 | 0.0 | 2.82 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.02 Modify | 0.00091767 | 0.00091767 | 0.00091767 | 0.0 | 0.11 Other | | 0.07044 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 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 : 780348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 780348 -329.64712 -329.64712 222.33327 -56.143985 27.752647 695.39116 -329.64712 0 780400 -329.64976 -329.64976 -3.7881349 -1.1008974 -12.045133 1.7816261 -329.64976 0 780500 -329.64984 -329.64984 1.2952355 -7.7127261 6.2118917 5.3865408 -329.64984 0 780600 -329.64984 -329.64984 -0.78715078 -1.2604401 -0.66882372 -0.43218849 -329.64984 0 780700 -329.64984 -329.64984 -0.020028435 -0.02842568 -0.17002267 0.13836305 -329.64984 0 780800 -329.64984 -329.64984 -0.039297616 -0.081346862 0.031014424 -0.067560411 -329.64984 0 780900 -329.64984 -329.64984 -0.0022457135 0.012660993 -0.024826372 0.0054282382 -329.64984 0 781000 -329.64984 -329.64984 0.04235971 0.03624845 0.055048496 0.035782184 -329.64984 0 781100 -329.64984 -329.64984 7.7983831e-05 0.00015470057 0.00010813007 -2.8879141e-05 -329.64984 0 781200 -329.64984 -329.64984 1.0972576e-06 9.2738032e-07 5.684277e-07 1.7959648e-06 -329.64984 0 781300 -329.64984 -329.64984 4.1042885e-09 4.6691825e-08 4.0449157e-09 -3.8423876e-08 -329.64984 0 781329 -329.64984 -329.64984 1.5278043e-09 1.1011135e-09 1.927077e-09 1.5552225e-09 -329.64984 0 Loop time of 1.08207 on 1 procs for 981 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 = -329.64711638 -329.649843396 -329.649843396 Force two-norm initial, final = 0.895773 7.59853e-12 Force max component initial, final = 0.863696 2.39386e-12 Final line search alpha, max atom move = 1 2.39386e-12 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88302 | 0.88302 | 0.88302 | 0.0 | 81.60 Neigh | 0.065168 | 0.065168 | 0.065168 | 0.0 | 6.02 Comm | 0.038218 | 0.038218 | 0.038218 | 0.0 | 3.53 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.02 Modify | 0.00088573 | 0.00088573 | 0.00088573 | 0.0 | 0.08 Other | | 0.09457 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14669 ave 14669 max 14669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14669 Ave neighs/atom = 126.457 Neighbor list builds = 68 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 781329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781329 -329.61195 -329.61195 170.89283 -35.155377 21.695603 526.13827 -329.61195 0 781400 -329.6135 -329.6135 19.623272 25.787566 21.652054 11.430196 -329.6135 0 781500 -329.61353 -329.61353 0.082738664 -0.083662191 0.0046634033 0.32721478 -329.61353 0 781600 -329.61353 -329.61353 0.40944163 0.31143464 1.4766885 -0.55979823 -329.61353 0 781700 -329.61353 -329.61353 0.005272339 0.12801363 0.25347223 -0.36566884 -329.61353 0 781800 -329.61353 -329.61353 -1.5617301e-05 -0.00031874418 0.00014305757 0.00012883471 -329.61353 0 781854 -329.61353 -329.61353 3.0906626e-05 -0.0010899536 -0.00067787235 0.0018605458 -329.61353 0 Loop time of 0.470602 on 1 procs for 525 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 = -329.61195206 -329.613528859 -329.613528859 Force two-norm initial, final = 0.677219 2.8176e-06 Force max component initial, final = 0.653605 2.31121e-06 Final line search alpha, max atom move = 1 2.31121e-06 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37951 | 0.37951 | 0.37951 | 0.0 | 80.64 Neigh | 0.039672 | 0.039672 | 0.039672 | 0.0 | 8.43 Comm | 0.013752 | 0.013752 | 0.013752 | 0.0 | 2.92 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00047922 | 0.00047922 | 0.00047922 | 0.0 | 0.10 Other | | 0.03709 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14667 ave 14667 max 14667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14667 Ave neighs/atom = 126.44 Neighbor list builds = 104 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 781854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781854 -329.58743 -329.58743 123.14608 -3.8321014 14.146603 359.12374 -329.58743 0 781900 -329.58816 -329.58816 -1.7642052 -6.4732126 -1.0677929 2.24839 -329.58816 0 782000 -329.58818 -329.58818 -0.25316047 -0.46246609 -0.37478221 0.077766886 -329.58818 0 782100 -329.58818 -329.58818 -0.39156427 -0.52054485 -0.68998288 0.035834935 -329.58818 0 782200 -329.58818 -329.58818 -0.062336797 -0.12203373 -0.026110827 -0.038865837 -329.58818 0 782300 -329.58818 -329.58818 0.041912313 0.030684281 0.048759159 0.046293498 -329.58818 0 782400 -329.58818 -329.58818 -2.8997115e-06 7.4082723e-05 0.00012232752 -0.00020510938 -329.58818 0 782500 -329.58818 -329.58818 -2.7185869e-05 -3.5296909e-05 -2.9172235e-05 -1.7088464e-05 -329.58818 0 782600 -329.58818 -329.58818 -3.9226514e-07 -4.5292733e-07 -2.1696752e-07 -5.0690056e-07 -329.58818 0 782700 -329.58818 -329.58818 -2.8969476e-09 3.3512369e-10 -4.2656137e-09 -4.7603529e-09 -329.58818 0 782702 -329.58818 -329.58818 -1.8179216e-08 -3.4091399e-08 -2.644814e-08 6.0018903e-09 -329.58818 0 Loop time of 1.09089 on 1 procs for 848 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 = -329.587428686 -329.588179462 -329.588179462 Force two-norm initial, final = 0.46146 5.58085e-11 Force max component initial, final = 0.446196 4.23627e-11 Final line search alpha, max atom move = 1 4.23627e-11 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89054 | 0.89054 | 0.89054 | 0.0 | 81.63 Neigh | 0.067193 | 0.067193 | 0.067193 | 0.0 | 6.16 Comm | 0.018918 | 0.018918 | 0.018918 | 0.0 | 1.73 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.02 Modify | 0.00076151 | 0.00076151 | 0.00076151 | 0.0 | 0.07 Other | | 0.1133 | | | 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: 14667 ave 14667 max 14667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14667 Ave neighs/atom = 126.44 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 : 782702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782702 -329.57442 -329.57442 70.239107 14.327397 6.6095068 189.78042 -329.57442 0 782800 -329.57465 -329.57465 0.112318 0.22530565 0.10305907 0.0085892912 -329.57465 0 782900 -329.57465 -329.57465 -0.55348247 -0.5581974 -0.4938433 -0.60840671 -329.57465 0 783000 -329.57465 -329.57465 -0.21376772 -0.18632865 -0.25191602 -0.20305848 -329.57465 0 783100 -329.57465 -329.57465 -0.24555459 -0.47035429 -0.094975503 -0.17133397 -329.57465 0 783180 -329.57465 -329.57465 -0.0057456358 -0.0026863693 0.0029028398 -0.017453378 -329.57465 0 Loop time of 0.607767 on 1 procs for 478 steps with 116 atoms 55.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.574423341 -329.574646828 -329.574646828 Force two-norm initial, final = 0.24487 2.86999e-05 Force max component initial, final = 0.235821 2.16876e-05 Final line search alpha, max atom move = 1 2.16876e-05 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52567 | 0.52567 | 0.52567 | 0.0 | 86.49 Neigh | 0.014014 | 0.014014 | 0.014014 | 0.0 | 2.31 Comm | 0.022871 | 0.022871 | 0.022871 | 0.0 | 3.76 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.01 Modify | 0.00042272 | 0.00042272 | 0.00042272 | 0.0 | 0.07 Other | | 0.04472 | | | 7.36 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: 14675 ave 14675 max 14675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14675 Ave neighs/atom = 126.509 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 : 783180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 783180 -329.57348 -329.57348 5.9301327 2.8636604 -0.48327271 15.41001 -329.57348 0 783200 -329.57349 -329.57349 0.4463971 -5.9679632 0.5388097 6.7683448 -329.57349 0 783300 -329.57349 -329.57349 -0.029545463 0.1343111 -0.32911339 0.10616589 -329.57349 0 783400 -329.57349 -329.57349 -0.001161112 -0.001007069 -0.0010837086 -0.0013925583 -329.57349 0 783500 -329.57349 -329.57349 -0.00016930675 -2.0036737e-05 -0.0003244331 -0.00016345042 -329.57349 0 783600 -329.57349 -329.57349 -2.2642312e-08 7.9724005e-08 7.6371389e-08 -2.2402233e-07 -329.57349 0 783640 -329.57349 -329.57349 -2.0392771e-08 -8.6692321e-09 -4.6879529e-08 -5.6295514e-09 -329.57349 0 Loop time of 0.728394 on 1 procs for 460 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 = -329.573476196 -329.573491652 -329.573491652 Force two-norm initial, final = 0.0255326 6.0269e-11 Force max component initial, final = 0.0191497 5.82567e-11 Final line search alpha, max atom move = 1 5.82567e-11 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57272 | 0.57272 | 0.57272 | 0.0 | 78.63 Neigh | 0.0056057 | 0.0056057 | 0.0056057 | 0.0 | 0.77 Comm | 0.042537 | 0.042537 | 0.042537 | 0.0 | 5.84 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.01 Modify | 0.00046158 | 0.00046158 | 0.00046158 | 0.0 | 0.06 Other | | 0.107 | | | 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: 14655 ave 14655 max 14655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14655 Ave neighs/atom = 126.336 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 : 783640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 783640 -329.58462 -329.58462 -58.540589 -13.190406 -7.6251386 -154.80622 -329.58462 0 783700 -329.58477 -329.58477 0.10121109 -1.1832217 0.20719401 1.2796609 -329.58477 0 783800 -329.58477 -329.58477 -0.59118455 -0.37960288 -0.88596368 -0.50798708 -329.58477 0 783900 -329.58477 -329.58477 -0.0020841506 -0.046049049 0.14252827 -0.10273167 -329.58477 0 784000 -329.58477 -329.58477 0.29567647 -0.092248879 0.34445938 0.63481889 -329.58477 0 784100 -329.58477 -329.58477 0.0070829856 0.008085893 0.0052502455 0.0079128182 -329.58477 0 784140 -329.58477 -329.58477 0.0010707198 0.0010075381 0.0018466369 0.00035798449 -329.58477 0 Loop time of 0.843271 on 1 procs for 500 steps with 116 atoms 51.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.584615404 -329.584773003 -329.584773003 Force two-norm initial, final = 0.200134 2.90954e-06 Force max component initial, final = 0.192376 2.29466e-06 Final line search alpha, max atom move = 1 2.29466e-06 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73467 | 0.73467 | 0.73467 | 0.0 | 87.12 Neigh | 0.0087082 | 0.0087082 | 0.0087082 | 0.0 | 1.03 Comm | 0.01344 | 0.01344 | 0.01344 | 0.0 | 1.59 Output | 0.00010443 | 0.00010443 | 0.00010443 | 0.0 | 0.01 Modify | 0.00057173 | 0.00057173 | 0.00057173 | 0.0 | 0.07 Other | | 0.08577 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14651 ave 14651 max 14651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14651 Ave neighs/atom = 126.302 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 : 784140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784140 -329.60744 -329.60744 -109.55475 -2.3278848 -15.213923 -311.12245 -329.60744 0 784200 -329.60804 -329.60804 -6.5736885 -2.6548674 -2.7472473 -14.318951 -329.60804 0 784300 -329.60804 -329.60804 -1.7030633 -1.156672 -2.1660778 -1.78644 -329.60804 0 784400 -329.60804 -329.60804 -0.23763458 -0.24302255 -0.57085211 0.10097093 -329.60804 0 784500 -329.60804 -329.60804 -0.24681543 -0.19917397 -0.11585669 -0.42541563 -329.60804 0 784555 -329.60804 -329.60804 0.0034862272 0.0031626036 -0.00071342604 0.0080095041 -329.60804 0 Loop time of 0.36579 on 1 procs for 415 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.607435789 -329.60804426 -329.60804426 Force two-norm initial, final = 0.400076 2.26216e-05 Force max component initial, final = 0.386606 9.95282e-06 Final line search alpha, max atom move = 1 9.95282e-06 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29706 | 0.29706 | 0.29706 | 0.0 | 81.21 Neigh | 0.020784 | 0.020784 | 0.020784 | 0.0 | 5.68 Comm | 0.012372 | 0.012372 | 0.012372 | 0.0 | 3.38 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.02 Modify | 0.00043702 | 0.00043702 | 0.00043702 | 0.0 | 0.12 Other | | 0.03506 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14655 ave 14655 max 14655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14655 Ave neighs/atom = 126.336 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 : 784555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784555 -329.6412 -329.6412 -151.08863 26.474647 -22.807013 -456.93353 -329.6412 0 784600 -329.64249 -329.64249 3.553343 2.8690969 8.0376437 -0.24671154 -329.64249 0 784700 -329.64252 -329.64252 -0.12371983 -0.062085604 -0.34951729 0.040443415 -329.64252 0 784800 -329.64252 -329.64252 -0.73943436 -1.6179838 -0.45939273 -0.14092656 -329.64252 0 784900 -329.64252 -329.64252 -0.24966562 -0.33698551 -0.52519496 0.11318361 -329.64252 0 785000 -329.64252 -329.64252 -0.059733968 -0.028839521 -0.0029789007 -0.14738348 -329.64252 0 785100 -329.64252 -329.64252 -8.8517349e-06 -2.9489509e-05 1.9278966e-05 -1.6344662e-05 -329.64252 0 785175 -329.64252 -329.64252 4.8302418e-06 -4.0386501e-05 3.8060936e-05 1.681629e-05 -329.64252 0 Loop time of 0.686057 on 1 procs for 620 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 = -329.641197526 -329.642523844 -329.642523844 Force two-norm initial, final = 0.588285 7.22524e-08 Force max component initial, final = 0.567734 5.01695e-08 Final line search alpha, max atom move = 1 5.01695e-08 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58401 | 0.58401 | 0.58401 | 0.0 | 85.13 Neigh | 0.029146 | 0.029146 | 0.029146 | 0.0 | 4.25 Comm | 0.017277 | 0.017277 | 0.017277 | 0.0 | 2.52 Output | 0.00012851 | 0.00012851 | 0.00012851 | 0.0 | 0.02 Modify | 0.00067234 | 0.00067234 | 0.00067234 | 0.0 | 0.10 Other | | 0.05482 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14655 ave 14655 max 14655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14655 Ave neighs/atom = 126.336 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 785175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785175 -329.68526 -329.68526 -194.12258 47.587752 -28.900012 -601.05548 -329.68526 0 785200 -329.68746 -329.68746 5.6464987 -21.294553 14.129755 24.104294 -329.68746 0 785300 -329.68759 -329.68759 -0.69308618 7.0672245 3.4124448 -12.558928 -329.68759 0 785400 -329.6876 -329.6876 0.10905106 -0.72553792 0.83766327 0.21502783 -329.6876 0 785500 -329.6876 -329.6876 -0.1555724 -0.35403032 -0.20090156 0.088214694 -329.6876 0 785600 -329.6876 -329.6876 6.7985957e-07 -0.0004382195 0.00092716169 -0.00048690262 -329.6876 0 785700 -329.6876 -329.6876 -1.3062194e-05 -6.1790668e-05 2.4429458e-05 -1.8253715e-06 -329.6876 0 785800 -329.6876 -329.6876 4.4742472e-06 4.0409669e-06 3.6687648e-06 5.71301e-06 -329.6876 0 785900 -329.6876 -329.6876 -2.5990852e-08 1.1770035e-08 -1.9071438e-07 1.0097179e-07 -329.6876 0 785948 -329.6876 -329.6876 3.1025139e-09 4.3419306e-09 5.7512115e-09 -7.8560043e-10 -329.6876 0 Loop time of 1.02504 on 1 procs for 773 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 = -329.685263625 -329.687596858 -329.687596858 Force two-norm initial, final = 0.774518 1.58196e-11 Force max component initial, final = 0.746695 7.1437e-12 Final line search alpha, max atom move = 1 7.1437e-12 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87056 | 0.87056 | 0.87056 | 0.0 | 84.93 Neigh | 0.026343 | 0.026343 | 0.026343 | 0.0 | 2.57 Comm | 0.01846 | 0.01846 | 0.01846 | 0.0 | 1.80 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.01 Modify | 0.016822 | 0.016822 | 0.016822 | 0.0 | 1.64 Other | | 0.09271 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14671 ave 14671 max 14671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14671 Ave neighs/atom = 126.474 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 : 785948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785948 -329.73945 -329.73945 -242.80917 50.765158 -32.438663 -746.75401 -329.73945 0 786000 -329.74306 -329.74306 4.7913231 7.132688 5.7204387 1.5208427 -329.74306 0 786100 -329.74312 -329.74312 0.48975312 -1.2294408 2.1703429 0.52835722 -329.74312 0 786200 -329.74312 -329.74312 -0.18475001 0.69981745 -0.00077398725 -1.2532935 -329.74312 0 786300 -329.74312 -329.74312 0.0016421786 -0.016551024 0.0059158189 0.015561741 -329.74312 0 786400 -329.74312 -329.74312 0.0016139312 0.0015485656 0.0013382482 0.0019549798 -329.74312 0 786416 -329.74312 -329.74312 -0.00050776995 -0.00091740065 0.0012527151 -0.0018586243 -329.74312 0 Loop time of 0.753845 on 1 procs for 468 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 = -329.739451535 -329.743118417 -329.743118417 Force two-norm initial, final = 0.96087 3.17438e-06 Force max component initial, final = 0.927525 2.30875e-06 Final line search alpha, max atom move = 1 2.30875e-06 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6427 | 0.6427 | 0.6427 | 0.0 | 85.26 Neigh | 0.06517 | 0.06517 | 0.06517 | 0.0 | 8.65 Comm | 0.012697 | 0.012697 | 0.012697 | 0.0 | 1.68 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.01 Modify | 0.00043964 | 0.00043964 | 0.00043964 | 0.0 | 0.06 Other | | 0.03274 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 104 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 786416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 786416 -329.80405 -329.80405 -295.6698 37.720748 -34.026235 -890.70392 -329.80405 0 786500 -329.80931 -329.80931 -19.135469 -12.161509 -30.389378 -14.855521 -329.80931 0 786600 -329.80937 -329.80937 1.5522005 3.6111004 0.75993211 0.28556898 -329.80937 0 786700 -329.80937 -329.80937 0.23048244 0.78034782 0.44384535 -0.53274584 -329.80937 0 786800 -329.80937 -329.80937 0.64605785 0.8514881 0.19182685 0.89485859 -329.80937 0 786900 -329.80937 -329.80937 0.10249955 0.035711897 0.12483466 0.14695208 -329.80937 0 787000 -329.80937 -329.80937 0.0048801017 0.0067212944 -0.0024608935 0.010379904 -329.80937 0 787100 -329.80937 -329.80937 0.04031826 0.048805472 0.024209643 0.047939665 -329.80937 0 787200 -329.80937 -329.80937 -2.7409167e-06 -1.8039872e-06 -3.0061579e-05 2.3642816e-05 -329.80937 0 787300 -329.80937 -329.80937 2.7641603e-08 7.14924e-08 -3.9882783e-09 1.5420688e-08 -329.80937 0 787336 -329.80937 -329.80937 2.8819193e-09 -8.1048007e-10 5.0379082e-09 4.4183299e-09 -329.80937 0 Loop time of 0.927873 on 1 procs for 920 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 = -329.804046126 -329.809371676 -329.809371676 Force two-norm initial, final = 1.14388 1.72369e-11 Force max component initial, final = 1.10606 6.25439e-12 Final line search alpha, max atom move = 1 6.25439e-12 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79988 | 0.79988 | 0.79988 | 0.0 | 86.21 Neigh | 0.038806 | 0.038806 | 0.038806 | 0.0 | 4.18 Comm | 0.022227 | 0.022227 | 0.022227 | 0.0 | 2.40 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.02 Modify | 0.00084424 | 0.00084424 | 0.00084424 | 0.0 | 0.09 Other | | 0.06594 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 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 : 787336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787336 -329.87958 -329.87958 -348.60551 11.725901 -35.133422 -1022.409 -329.87958 0 787400 -329.88665 -329.88665 -2.5999919 -2.026482 3.2934073 -9.0669009 -329.88665 0 787500 -329.88678 -329.88678 -0.92630484 -0.056438583 -2.9649544 0.2424785 -329.88678 0 787600 -329.88679 -329.88679 -1.9223912 -4.0337485 -0.90578131 -0.82764376 -329.88679 0 787700 -329.88679 -329.88679 -0.020627068 -0.11499682 0.055728597 -0.0026129764 -329.88679 0 787800 -329.88679 -329.88679 -0.36043355 -0.26873908 -0.43366642 -0.37889515 -329.88679 0 787900 -329.88679 -329.88679 -0.22825298 -0.23585799 -0.15926855 -0.2896324 -329.88679 0 788000 -329.88679 -329.88679 -0.0026786103 -0.0039845755 -0.0096977289 0.0056464736 -329.88679 0 788100 -329.88679 -329.88679 -6.7634976e-06 -0.00038047129 0.00041670488 -5.6524089e-05 -329.88679 0 788200 -329.88679 -329.88679 -9.2277943e-07 -8.4547078e-07 -8.7631698e-07 -1.0465505e-06 -329.88679 0 788282 -329.88679 -329.88679 -6.9587917e-08 -2.3061494e-07 1.9130083e-08 2.7211017e-09 -329.88679 0 Loop time of 1.14075 on 1 procs for 946 steps with 116 atoms 67.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.879575168 -329.886786503 -329.886786503 Force two-norm initial, final = 1.31187 3.10109e-10 Force max component initial, final = 1.26925 2.86152e-10 Final line search alpha, max atom move = 1 2.86152e-10 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86732 | 0.86732 | 0.86732 | 0.0 | 76.03 Neigh | 0.10577 | 0.10577 | 0.10577 | 0.0 | 9.27 Comm | 0.031645 | 0.031645 | 0.031645 | 0.0 | 2.77 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.01 Modify | 0.00097418 | 0.00097418 | 0.00097418 | 0.0 | 0.09 Other | | 0.1349 | | | 11.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 788282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788282 -329.96622 -329.96622 -393.18096 -19.974313 -34.774041 -1124.7945 -329.96622 0 788300 -329.9746 -329.9746 -124.82513 -28.895965 -71.700263 -273.87916 -329.9746 0 788400 -329.97528 -329.97528 -17.447075 -8.6503593 -23.66699 -20.023876 -329.97528 0 788500 -329.97528 -329.97528 -0.04322753 -0.75459495 0.71716372 -0.092251365 -329.97528 0 788600 -329.97528 -329.97528 -0.089094661 -0.0089045175 0.2694533 -0.52783276 -329.97528 0 788700 -329.97528 -329.97528 0.010324768 0.11511287 -0.015210743 -0.068927819 -329.97528 0 788723 -329.97528 -329.97528 -0.0064389863 -0.006657909 0.031988065 -0.044647115 -329.97528 0 Loop time of 0.485732 on 1 procs for 441 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 = -329.966215735 -329.975284982 -329.975284982 Force two-norm initial, final = 1.44432 9.94052e-05 Force max component initial, final = 1.39589 5.54165e-05 Final line search alpha, max atom move = 1 5.54165e-05 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38257 | 0.38257 | 0.38257 | 0.0 | 78.76 Neigh | 0.039389 | 0.039389 | 0.039389 | 0.0 | 8.11 Comm | 0.012887 | 0.012887 | 0.012887 | 0.0 | 2.65 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00041747 | 0.00041747 | 0.00041747 | 0.0 | 0.09 Other | | 0.05036 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 Neighbor list builds = 104 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 : 788723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788723 -330.06271 -330.06271 -419.27578 -47.123558 -27.333199 -1183.3706 -330.06271 0 788800 -330.07315 -330.07315 -11.847925 42.253078 -37.828999 -39.967854 -330.07315 0 788900 -330.07327 -330.07327 0.23142493 1.0895799 -1.3062751 0.91097002 -330.07327 0 789000 -330.07327 -330.07327 0.045231236 -0.30358676 0.24287818 0.19640229 -330.07327 0 789100 -330.07327 -330.07327 0.15868817 0.15222373 0.34203373 -0.018192948 -330.07327 0 789200 -330.07327 -330.07327 -7.094683e-05 3.304786e-05 -7.4106141e-05 -0.00017178221 -330.07327 0 789257 -330.07327 -330.07327 0.0017969384 0.0021861578 0.0016390591 0.0015655984 -330.07327 0 Loop time of 0.498848 on 1 procs for 534 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 = -330.062713212 -330.073274678 -330.073274678 Force two-norm initial, final = 1.52234 3.91696e-06 Force max component initial, final = 1.46804 2.71051e-06 Final line search alpha, max atom move = 1 2.71051e-06 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39076 | 0.39076 | 0.39076 | 0.0 | 78.33 Neigh | 0.047668 | 0.047668 | 0.047668 | 0.0 | 9.56 Comm | 0.01613 | 0.01613 | 0.01613 | 0.0 | 3.23 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.02 Modify | 0.00054026 | 0.00054026 | 0.00054026 | 0.0 | 0.11 Other | | 0.04366 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 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 : 789257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 789257 -330.16553 -330.16553 -423.36674 -68.697068 -7.8185643 -1193.5846 -330.16553 0 789300 -330.17652 -330.17652 -15.272624 -9.7885624 -91.525032 55.495721 -330.17652 0 789400 -330.17692 -330.17692 -6.0731487 -6.172563 -2.0950857 -9.9517975 -330.17692 0 789500 -330.17694 -330.17694 -0.73791255 -0.66701515 -0.91401107 -0.63271143 -330.17694 0 789600 -330.17695 -330.17695 0.035090955 -0.068015245 0.091223098 0.082065014 -330.17695 0 789700 -330.17695 -330.17695 -0.0013340553 -0.0060813604 0.011593707 -0.009514513 -330.17695 0 789800 -330.17695 -330.17695 -2.0416554e-05 -0.00012100499 5.6179127e-06 5.4137414e-05 -330.17695 0 789900 -330.17695 -330.17695 -0.00022305764 -0.00058871352 -0.0005961422 0.00051568281 -330.17695 0 790000 -330.17695 -330.17695 -4.9776127e-08 1.2033281e-07 -4.9054351e-07 2.2088233e-07 -330.17695 0 790081 -330.17695 -330.17695 1.3678082e-08 2.3688694e-08 1.2757807e-08 4.5877464e-09 -330.17695 0 Loop time of 1.45491 on 1 procs for 824 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 = -330.165526022 -330.176945249 -330.176945249 Force two-norm initial, final = 1.53898 6.07212e-11 Force max component initial, final = 1.48015 2.93591e-11 Final line search alpha, max atom move = 1 2.93591e-11 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1011 | 1.1011 | 1.1011 | 0.0 | 75.68 Neigh | 0.14434 | 0.14434 | 0.14434 | 0.0 | 9.92 Comm | 0.063346 | 0.063346 | 0.063346 | 0.0 | 4.35 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.01 Modify | 0.00083089 | 0.00083089 | 0.00083089 | 0.0 | 0.06 Other | | 0.1452 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 Neighbor list builds = 156 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 : 790081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 790081 -330.26885 -330.26885 -407.01001 -93.152747 24.010491 -1151.8878 -330.26885 0 790100 -330.27951 -330.27951 -77.448641 -45.042476 -91.463529 -95.839918 -330.27951 0 790200 -330.28024 -330.28024 -16.129282 -36.582731 -0.26583776 -11.539278 -330.28024 0 790300 -330.28026 -330.28026 -0.81384556 -0.47035481 0.9955249 -2.9667068 -330.28026 0 790400 -330.28026 -330.28026 -0.71629784 -1.0108761 -1.5533095 0.41529207 -330.28026 0 790500 -330.28026 -330.28026 0.16063611 0.30099696 0.19150771 -0.010596338 -330.28026 0 790600 -330.28026 -330.28026 0.040385013 -0.01959232 -0.046300901 0.18704826 -330.28026 0 790700 -330.28026 -330.28026 -0.037912567 -0.056237888 -0.058504879 0.0010050659 -330.28026 0 790800 -330.28026 -330.28026 -0.0027423006 -0.0025854005 -0.0027250934 -0.0029164078 -330.28026 0 790900 -330.28026 -330.28026 -1.1865836e-06 -4.8868542e-05 8.1955101e-06 3.7113281e-05 -330.28026 0 790938 -330.28026 -330.28026 -1.045082e-07 -1.8292054e-07 -7.4115085e-09 -1.2319256e-07 -330.28026 0 Loop time of 1.01157 on 1 procs for 857 steps with 116 atoms 71.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.268850353 -330.280261552 -330.280261552 Force two-norm initial, final = 1.49009 1.71972e-09 Force max component initial, final = 1.42792 4.4736e-10 Final line search alpha, max atom move = 1 4.4736e-10 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82139 | 0.82139 | 0.82139 | 0.0 | 81.20 Neigh | 0.093405 | 0.093405 | 0.093405 | 0.0 | 9.23 Comm | 0.022727 | 0.022727 | 0.022727 | 0.0 | 2.25 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.02 Modify | 0.00090551 | 0.00090551 | 0.00090551 | 0.0 | 0.09 Other | | 0.07294 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 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 : 790938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 790938 -330.36518 -330.36518 -370.17772 -127.80386 63.202431 -1045.9317 -330.36518 0 791000 -330.37535 -330.37535 -0.77486317 19.726966 -18.123057 -3.9284986 -330.37535 0 791100 -330.37544 -330.37544 0.51783779 0.46710219 -1.0832822 2.1696934 -330.37544 0 791200 -330.37544 -330.37544 0.22001897 -0.34854843 0.84338485 0.16522049 -330.37544 0 791300 -330.37544 -330.37544 -1.9313827 -6.5616739 1.7401263 -0.97260052 -330.37544 0 791400 -330.37545 -330.37545 0.065515812 0.2489978 -0.11906954 0.066619176 -330.37545 0 791472 -330.37545 -330.37545 0.015141139 0.015680584 -0.010331819 0.040074651 -330.37545 0 Loop time of 0.648163 on 1 procs for 534 steps with 116 atoms 71.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.365184413 -330.375445039 -330.375445039 Force two-norm initial, final = 1.36223 6.66612e-05 Force max component initial, final = 1.29614 4.96763e-05 Final line search alpha, max atom move = 1 4.96763e-05 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51017 | 0.51017 | 0.51017 | 0.0 | 78.71 Neigh | 0.042648 | 0.042648 | 0.042648 | 0.0 | 6.58 Comm | 0.031158 | 0.031158 | 0.031158 | 0.0 | 4.81 Output | 9.5367e-05 | 9.5367e-05 | 9.5367e-05 | 0.0 | 0.01 Modify | 0.00058055 | 0.00058055 | 0.00058055 | 0.0 | 0.09 Other | | 0.06351 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 102 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 791472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 791472 -330.4462 -330.4462 -304.62817 -165.91881 104.44306 -852.40876 -330.4462 0 791500 -330.45339 -330.45339 -44.32001 -16.847079 -61.499115 -54.613836 -330.45339 0 791600 -330.45388 -330.45388 4.2712553 14.253415 -2.1465968 0.70694744 -330.45388 0 791700 -330.4539 -330.4539 -0.71683322 -2.9048912 -0.8217827 1.5761743 -330.4539 0 791800 -330.4539 -330.4539 0.46329455 0.42825568 0.56667669 0.39495126 -330.4539 0 791900 -330.4539 -330.4539 0.088544398 0.099539582 0.10483744 0.061256177 -330.4539 0 792000 -330.4539 -330.4539 -0.063683465 -0.063511016 -0.048061708 -0.079477671 -330.4539 0 792100 -330.4539 -330.4539 -0.0030840214 -0.0034897018 -0.0016462329 -0.0041161295 -330.4539 0 792200 -330.4539 -330.4539 0.0003669129 -0.00061474369 0.0010688229 0.00064665949 -330.4539 0 792300 -330.4539 -330.4539 9.7615745e-09 1.490249e-07 4.1611182e-07 -5.35852e-07 -330.4539 0 792360 -330.4539 -330.4539 -3.8689375e-09 -2.6895559e-10 -3.0126656e-09 -8.3251912e-09 -330.4539 0 Loop time of 0.935438 on 1 procs for 888 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 = -330.44619844 -330.453901185 -330.453901185 Force two-norm initial, final = 1.12905 2.24708e-11 Force max component initial, final = 1.056 1.03166e-11 Final line search alpha, max atom move = 1 1.03166e-11 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75706 | 0.75706 | 0.75706 | 0.0 | 80.93 Neigh | 0.037602 | 0.037602 | 0.037602 | 0.0 | 4.02 Comm | 0.039411 | 0.039411 | 0.039411 | 0.0 | 4.21 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.02 Modify | 0.00093746 | 0.00093746 | 0.00093746 | 0.0 | 0.10 Other | | 0.1002 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14822 ave 14822 max 14822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14822 Ave neighs/atom = 127.776 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 : 792360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792360 -330.50428 -330.50428 -196.35756 -183.07927 145.37614 -551.36956 -330.50428 0 792400 -330.50786 -330.50786 73.256528 133.43569 4.8393853 81.49451 -330.50786 0 792500 -330.50813 -330.50813 -2.0862277 6.1813729 -5.5666134 -6.8734426 -330.50813 0 792600 -330.50813 -330.50813 -0.010885799 -0.02289544 -0.071515082 0.061753126 -330.50813 0 792700 -330.50813 -330.50813 0.0044863171 -0.091703319 0.06890484 0.03625743 -330.50813 0 792748 -330.50813 -330.50813 -9.3924813e-06 0.00014350207 -0.00023105153 5.937202e-05 -330.50813 0 Loop time of 0.33331 on 1 procs for 388 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.504283861 -330.508133802 -330.508133802 Force two-norm initial, final = 0.771561 2.25233e-06 Force max component initial, final = 0.682886 4.77399e-07 Final line search alpha, max atom move = 1 4.77399e-07 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26319 | 0.26319 | 0.26319 | 0.0 | 78.96 Neigh | 0.028889 | 0.028889 | 0.028889 | 0.0 | 8.67 Comm | 0.010796 | 0.010796 | 0.010796 | 0.0 | 3.24 Output | 9.9421e-05 | 9.9421e-05 | 9.9421e-05 | 0.0 | 0.03 Modify | 0.00037122 | 0.00037122 | 0.00037122 | 0.0 | 0.11 Other | | 0.02996 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 Neighbor list builds = 74 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 792748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792748 -330.53511 -330.53511 -72.802773 -179.00514 181.55164 -220.95482 -330.53511 0 792800 -330.53586 -330.53586 -11.468127 -20.14985 -2.8116578 -11.442874 -330.53586 0 792900 -330.53588 -330.53588 -1.2901433 -0.073002428 -0.66907928 -3.1283483 -330.53588 0 793000 -330.53588 -330.53588 -1.0042998 1.0211049 -2.5561476 -1.4778567 -330.53588 0 793100 -330.53588 -330.53588 -0.14166247 -0.87661856 0.6283242 -0.17669306 -330.53588 0 793200 -330.53588 -330.53588 0.02176902 -0.02110948 0.63900051 -0.55258397 -330.53588 0 793300 -330.53588 -330.53588 0.039323816 0.0028318081 0.01214557 0.10299407 -330.53588 0 793353 -330.53588 -330.53588 -0.017225958 -0.01187894 -0.027382544 -0.012416391 -330.53588 0 Loop time of 0.847874 on 1 procs for 605 steps with 116 atoms 61.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.535113858 -330.535883324 -330.535883324 Force two-norm initial, final = 0.427763 4.16107e-05 Force max component initial, final = 0.273607 3.38953e-05 Final line search alpha, max atom move = 1 3.38953e-05 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68215 | 0.68215 | 0.68215 | 0.0 | 80.45 Neigh | 0.02786 | 0.02786 | 0.02786 | 0.0 | 3.29 Comm | 0.025301 | 0.025301 | 0.025301 | 0.0 | 2.98 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.01 Modify | 0.00062823 | 0.00062823 | 0.00062823 | 0.0 | 0.07 Other | | 0.1118 | | | 13.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 793353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 793353 -330.5401 -330.5401 -2.713909 -199.41804 206.60592 -15.32961 -330.5401 0 793400 -330.5402 -330.5402 -0.28556784 4.4536453 0.86312317 -6.173472 -330.5402 0 793500 -330.5402 -330.5402 -0.39992401 -0.62486942 -0.27851975 -0.29638287 -330.5402 0 793600 -330.5402 -330.5402 0.0023666411 -0.0023844197 -0.081406846 0.090891189 -330.5402 0 793700 -330.5402 -330.5402 -0.12339542 -0.049794761 -0.11497216 -0.20541935 -330.5402 0 793800 -330.5402 -330.5402 3.5572179e-05 -0.00074439544 -0.0003226485 0.0011737605 -330.5402 0 793841 -330.5402 -330.5402 -0.00072425069 -0.00088764713 -0.00079465442 -0.00049045052 -330.5402 0 Loop time of 0.399894 on 1 procs for 488 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 = -330.540097782 -330.540196553 -330.540196553 Force two-norm initial, final = 0.356536 1.60001e-06 Force max component initial, final = 0.25582 1.09939e-06 Final line search alpha, max atom move = 1 1.09939e-06 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31844 | 0.31844 | 0.31844 | 0.0 | 79.63 Neigh | 0.0069482 | 0.0069482 | 0.0069482 | 0.0 | 1.74 Comm | 0.010817 | 0.010817 | 0.010817 | 0.0 | 2.70 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.02 Modify | 0.00044084 | 0.00044084 | 0.00044084 | 0.0 | 0.11 Other | | 0.06316 | | | 15.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 793841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 793841 -330.52469 -330.52469 59.46738 -217.26258 231.31498 164.34975 -330.52469 0 793900 -330.52508 -330.52508 1.176453 4.207236 -1.7594172 1.0815402 -330.52508 0 794000 -330.52509 -330.52509 0.50852991 -0.026323932 0.4043744 1.1475393 -330.52509 0 794100 -330.52509 -330.52509 -0.20971643 -0.29193875 -0.60707837 0.26986783 -330.52509 0 794200 -330.52509 -330.52509 0.046322095 0.0092465781 0.09217532 0.037544388 -330.52509 0 794300 -330.52509 -330.52509 -0.010225329 -0.0041108706 -0.020262039 -0.0063030761 -330.52509 0 794400 -330.52509 -330.52509 5.8316852e-05 0.00019195697 4.1310782e-05 -5.8317193e-05 -330.52509 0 794500 -330.52509 -330.52509 5.8241247e-08 1.2401424e-06 -1.4501039e-06 3.8468528e-07 -330.52509 0 794600 -330.52509 -330.52509 -1.7357849e-08 -4.1445933e-09 -8.120805e-09 -3.9808149e-08 -330.52509 0 794627 -330.52509 -330.52509 -1.827096e-09 -6.210866e-10 -8.1030299e-12 -4.8520982e-09 -330.52509 0 Loop time of 0.555817 on 1 procs for 786 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 = -330.524690254 -330.525088685 -330.525088685 Force two-norm initial, final = 0.447545 1.07096e-11 Force max component initial, final = 0.286414 6.00748e-12 Final line search alpha, max atom move = 1 6.00748e-12 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47991 | 0.47991 | 0.47991 | 0.0 | 86.34 Neigh | 0.0065436 | 0.0065436 | 0.0065436 | 0.0 | 1.18 Comm | 0.016056 | 0.016056 | 0.016056 | 0.0 | 2.89 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.02 Modify | 0.00065994 | 0.00065994 | 0.00065994 | 0.0 | 0.12 Other | | 0.05251 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 794627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 794627 -330.49469 -330.49469 116.79266 -219.46934 246.74595 323.10138 -330.49469 0 794700 -330.49579 -330.49579 7.007624 -15.819387 26.873868 9.9683903 -330.49579 0 794800 -330.4958 -330.4958 0.02155001 -0.20840854 -0.23738266 0.51044124 -330.4958 0 794900 -330.4958 -330.4958 -0.059550171 -0.14131544 -0.037175631 -0.00015944043 -330.4958 0 795000 -330.4958 -330.4958 0.11568643 0.082068604 0.14543988 0.11955082 -330.4958 0 795100 -330.4958 -330.4958 -2.1444104e-05 -2.0965335e-05 -1.7025644e-05 -2.6341332e-05 -330.4958 0 795198 -330.4958 -330.4958 4.3046431e-09 -1.205628e-07 6.9017416e-08 6.4459312e-08 -330.4958 0 Loop time of 0.564153 on 1 procs for 571 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 = -330.494693505 -330.495796142 -330.495796142 Force two-norm initial, final = 0.585683 2.96443e-10 Force max component initial, final = 0.400083 1.49352e-10 Final line search alpha, max atom move = 1 1.49352e-10 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4765 | 0.4765 | 0.4765 | 0.0 | 84.46 Neigh | 0.017191 | 0.017191 | 0.017191 | 0.0 | 3.05 Comm | 0.028461 | 0.028461 | 0.028461 | 0.0 | 5.04 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.02 Modify | 0.00052667 | 0.00052667 | 0.00052667 | 0.0 | 0.09 Other | | 0.04138 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 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 : 795198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 795198 -330.45692 -330.45692 139.66091 -208.19656 234.61505 392.56425 -330.45692 0 795200 -330.45711 -330.45711 -12.092996 21.064056 13.942467 -71.285511 -330.45711 0 795300 -330.4584 -330.4584 9.2265867 12.131298 7.7202074 7.8282541 -330.4584 0 795400 -330.4584 -330.4584 -0.98397669 -0.81378735 -1.1280839 -1.0100588 -330.4584 0 795500 -330.4584 -330.4584 -0.086062593 -0.24900754 0.38943127 -0.3986115 -330.4584 0 795600 -330.4584 -330.4584 0.059727195 -0.0058802998 0.19695547 -0.01189359 -330.4584 0 795700 -330.4584 -330.4584 -0.0016542258 -0.007655876 -0.016943869 0.019637068 -330.4584 0 795800 -330.4584 -330.4584 0.0007051666 0.0014408589 -0.00081623729 0.0014908782 -330.4584 0 795900 -330.4584 -330.4584 -0.00022851538 -0.00023523588 -0.0001766008 -0.00027370945 -330.4584 0 795930 -330.4584 -330.4584 -1.8985076e-06 4.5453244e-05 -1.2479589e-05 -3.8669178e-05 -330.4584 0 Loop time of 0.557801 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 = -330.456922572 -330.458403557 -330.458403557 Force two-norm initial, final = 0.640392 7.72106e-08 Force max component initial, final = 0.486136 5.63105e-08 Final line search alpha, max atom move = 1 5.63105e-08 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46812 | 0.46812 | 0.46812 | 0.0 | 83.92 Neigh | 0.019323 | 0.019323 | 0.019323 | 0.0 | 3.46 Comm | 0.016999 | 0.016999 | 0.016999 | 0.0 | 3.05 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.03 Modify | 0.00073195 | 0.00073195 | 0.00073195 | 0.0 | 0.13 Other | | 0.05248 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14820 ave 14820 max 14820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14820 Ave neighs/atom = 127.759 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 795930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 795930 -330.41719 -330.41719 139.4738 -177.36228 204.20632 391.57735 -330.41719 0 796000 -330.41858 -330.41858 -11.770828 3.2739735 -22.388574 -16.197882 -330.41858 0 796100 -330.4186 -330.4186 -1.90834 -2.2380896 -1.1537619 -2.3331685 -330.4186 0 796200 -330.4186 -330.4186 -0.39535225 -0.52174539 -0.31925756 -0.34505379 -330.4186 0 796300 -330.4186 -330.4186 0.09712469 -0.22028791 0.21175992 0.29990207 -330.4186 0 796400 -330.4186 -330.4186 0.0063265676 0.0050237296 0.0078291236 0.0061268497 -330.4186 0 796500 -330.4186 -330.4186 0.0029740768 0.017286922 -0.0036243197 -0.0047403718 -330.4186 0 796600 -330.4186 -330.4186 0.00026131342 0.0022837942 -0.0006545022 -0.00084535172 -330.4186 0 796700 -330.4186 -330.4186 -2.1934214e-08 2.0971166e-07 6.4704174e-08 -3.4021847e-07 -330.4186 0 796800 -330.4186 -330.4186 -2.6272858e-09 -2.9110231e-09 3.8857301e-09 -8.8565645e-09 -330.4186 0 796813 -330.4186 -330.4186 1.0463911e-09 5.4738125e-10 2.1037327e-09 4.8805939e-10 -330.4186 0 Loop time of 0.750204 on 1 procs for 883 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 = -330.417186531 -330.41860005 -330.41860005 Force two-norm initial, final = 0.608357 4.72909e-12 Force max component initial, final = 0.484961 2.60534e-12 Final line search alpha, max atom move = 1 2.60534e-12 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64509 | 0.64509 | 0.64509 | 0.0 | 85.99 Neigh | 0.022131 | 0.022131 | 0.022131 | 0.0 | 2.95 Comm | 0.020057 | 0.020057 | 0.020057 | 0.0 | 2.67 Output | 0.00021148 | 0.00021148 | 0.00021148 | 0.0 | 0.03 Modify | 0.00078893 | 0.00078893 | 0.00078893 | 0.0 | 0.11 Other | | 0.06193 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14798 ave 14798 max 14798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14798 Ave neighs/atom = 127.569 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 796813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 796813 -330.38014 -330.38014 130.12225 -120.11756 165.04589 345.43843 -330.38014 0 796900 -330.38122 -330.38122 -1.2698697 -1.5705386 -2.4528852 0.21381458 -330.38122 0 797000 -330.38122 -330.38122 0.24161108 0.47107765 -0.36313893 0.6168945 -330.38122 0 797100 -330.38122 -330.38122 -0.001974917 -0.0096544273 -0.031333793 0.035063469 -330.38122 0 797200 -330.38122 -330.38122 -0.0006056119 0.023513509 -0.00026297629 -0.025067369 -330.38122 0 797300 -330.38122 -330.38122 6.8111235e-07 -3.9760618e-06 6.9763362e-06 -9.5693734e-07 -330.38122 0 797388 -330.38122 -330.38122 -2.183917e-09 -8.2184956e-09 -2.2682823e-09 3.9350268e-09 -330.38122 0 Loop time of 0.457957 on 1 procs for 575 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 = -330.380138464 -330.381224625 -330.381224625 Force two-norm initial, final = 0.51464 2.57088e-11 Force max component initial, final = 0.427859 1.01821e-11 Final line search alpha, max atom move = 1 1.01821e-11 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38271 | 0.38271 | 0.38271 | 0.0 | 83.57 Neigh | 0.019086 | 0.019086 | 0.019086 | 0.0 | 4.17 Comm | 0.013872 | 0.013872 | 0.013872 | 0.0 | 3.03 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00053263 | 0.00053263 | 0.00053263 | 0.0 | 0.12 Other | | 0.04167 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 797388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797388 -330.34965 -330.34965 115.9808 -43.509033 121.64709 269.80433 -330.34965 0 797400 -330.35025 -330.35025 3.322835 -16.165024 -12.466284 38.599814 -330.35025 0 797500 -330.35032 -330.35032 0.30380088 0.15445149 -0.15929987 0.91625102 -330.35032 0 797600 -330.35033 -330.35033 -0.13394059 -0.28574491 0.11749514 -0.23357201 -330.35033 0 797700 -330.35033 -330.35033 -0.17699205 -0.27553992 -0.12800335 -0.12743288 -330.35033 0 797800 -330.35033 -330.35033 0.082830314 0.0064666087 0.16510453 0.076919804 -330.35033 0 797900 -330.35033 -330.35033 0.00022720291 9.7760692e-05 0.0010948128 -0.00051096472 -330.35033 0 798000 -330.35033 -330.35033 2.2895149e-06 4.0451851e-06 3.9383286e-07 2.4295267e-06 -330.35033 0 798100 -330.35033 -330.35033 -9.7153861e-07 -7.4462713e-07 -8.2154059e-07 -1.3484481e-06 -330.35033 0 798106 -330.35033 -330.35033 -3.9302768e-08 1.9461441e-07 2.6220064e-07 -5.7472336e-07 -330.35033 0 Loop time of 0.650371 on 1 procs for 718 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 = -330.349649774 -330.350325118 -330.350325118 Force two-norm initial, final = 0.385513 8.20982e-10 Force max component initial, final = 0.33421 7.11889e-10 Final line search alpha, max atom move = 1 7.11889e-10 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54023 | 0.54023 | 0.54023 | 0.0 | 83.07 Neigh | 0.01891 | 0.01891 | 0.01891 | 0.0 | 2.91 Comm | 0.01575 | 0.01575 | 0.01575 | 0.0 | 2.42 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00064826 | 0.00064826 | 0.00064826 | 0.0 | 0.10 Other | | 0.07467 | | | 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: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 798106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 798106 -330.32863 -330.32863 85.249901 13.02534 73.738476 168.98589 -330.32863 0 798200 -330.32892 -330.32892 -0.68501398 1.5463583 -3.9508778 0.34947755 -330.32892 0 798300 -330.32893 -330.32893 0.24164366 0.20957463 0.43920859 0.076147747 -330.32893 0 798400 -330.32893 -330.32893 0.031233653 0.009785756 0.14442685 -0.060511644 -330.32893 0 798500 -330.32893 -330.32893 -0.047915959 0.00025387636 -0.016143483 -0.12785827 -330.32893 0 798600 -330.32893 -330.32893 0.0022737402 -0.024185751 0.026622786 0.0043841852 -330.32893 0 798700 -330.32893 -330.32893 0.00074864981 0.0012546591 0.0012892752 -0.00029798484 -330.32893 0 798732 -330.32893 -330.32893 0.0026180293 0.0021222302 0.0030226968 0.0027091608 -330.32893 0 Loop time of 0.499312 on 1 procs for 626 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 = -330.328634207 -330.328925686 -330.328925686 Force two-norm initial, final = 0.239582 5.7805e-06 Force max component initial, final = 0.209344 3.74485e-06 Final line search alpha, max atom move = 1 3.74485e-06 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41957 | 0.41957 | 0.41957 | 0.0 | 84.03 Neigh | 0.015779 | 0.015779 | 0.015779 | 0.0 | 3.16 Comm | 0.015149 | 0.015149 | 0.015149 | 0.0 | 3.03 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.02 Modify | 0.00064206 | 0.00064206 | 0.00064206 | 0.0 | 0.13 Other | | 0.04806 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 36 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 798732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 798732 -330.31858 -330.31858 26.420919 12.811063 20.666344 45.785352 -330.31858 0 798800 -330.31862 -330.31862 -0.88555987 -2.8474586 -2.2955098 2.4862888 -330.31862 0 798900 -330.31862 -330.31862 -0.21930226 -0.2863109 0.005971485 -0.37756738 -330.31862 0 799000 -330.31862 -330.31862 -0.48042278 0.15012026 -0.31600623 -1.2753824 -330.31862 0 799100 -330.31862 -330.31862 -0.0015015093 0.021069144 -0.014039359 -0.011534313 -330.31862 0 799200 -330.31862 -330.31862 -0.00012717428 -0.0001097502 -0.00013992412 -0.00013184853 -330.31862 0 799300 -330.31862 -330.31862 -6.9323514e-06 -6.1338792e-06 -1.5404698e-05 7.4152353e-07 -330.31862 0 799400 -330.31862 -330.31862 -2.467217e-09 -2.0950589e-08 -1.9306468e-08 3.2855407e-08 -330.31862 0 799418 -330.31862 -330.31862 -8.5958225e-08 -7.4547831e-08 -1.3295205e-07 -5.0374796e-08 -330.31862 0 Loop time of 0.499182 on 1 procs for 686 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.318579931 -330.318624584 -330.318624584 Force two-norm initial, final = 0.0702477 1.99761e-10 Force max component initial, final = 0.0567239 1.6472e-10 Final line search alpha, max atom move = 1 1.6472e-10 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42626 | 0.42626 | 0.42626 | 0.0 | 85.39 Neigh | 0.010271 | 0.010271 | 0.010271 | 0.0 | 2.06 Comm | 0.014776 | 0.014776 | 0.014776 | 0.0 | 2.96 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00062823 | 0.00062823 | 0.00062823 | 0.0 | 0.13 Other | | 0.04713 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14753 ave 14753 max 14753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14753 Ave neighs/atom = 127.181 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 799418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799418 -330.31983 -330.31983 -47.792203 -22.910088 -34.313834 -86.152688 -330.31983 0 799500 -330.31988 -330.31988 -2.7616636 -4.1964763 -1.7434333 -2.3450813 -330.31988 0 799600 -330.31988 -330.31988 0.86069638 0.34226511 0.7291082 1.5107158 -330.31988 0 799700 -330.31988 -330.31988 0.075243978 0.2662773 0.030862285 -0.071407651 -330.31988 0 799800 -330.31988 -330.31988 0.63153838 0.36667605 0.72005898 0.80788011 -330.31988 0 799900 -330.31988 -330.31988 0.0050531673 -0.033627431 0.05757632 -0.0087893869 -330.31988 0 800000 -330.31988 -330.31988 0.0043692781 0.00056365726 0.017729728 -0.0051855512 -330.31988 0 800100 -330.31988 -330.31988 0.00076160674 -0.0061010641 0.0084684295 -8.2545134e-05 -330.31988 0 800200 -330.31988 -330.31988 6.6997836e-06 8.0520426e-06 6.0112938e-06 6.0360146e-06 -330.31988 0 800300 -330.31988 -330.31988 -7.9473747e-08 -9.3311438e-08 -7.3006091e-08 -7.2103713e-08 -330.31988 0 800363 -330.31988 -330.31988 1.5370855e-08 2.6082765e-09 1.3031475e-08 3.0472813e-08 -330.31988 0 Loop time of 1.08435 on 1 procs for 945 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 = -330.319826023 -330.319879745 -330.319879745 Force two-norm initial, final = 0.121216 4.28089e-11 Force max component initial, final = 0.106738 3.77538e-11 Final line search alpha, max atom move = 1 3.77538e-11 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95053 | 0.95053 | 0.95053 | 0.0 | 87.66 Neigh | 0.009913 | 0.009913 | 0.009913 | 0.0 | 0.91 Comm | 0.032341 | 0.032341 | 0.032341 | 0.0 | 2.98 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.02 Modify | 0.00087261 | 0.00087261 | 0.00087261 | 0.0 | 0.08 Other | | 0.09047 | | | 8.34 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: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 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 : 800363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800363 -330.33219 -330.33219 -109.58112 -34.742381 -86.027233 -207.97376 -330.33219 0 800400 -330.3325 -330.3325 -9.0259145 -11.578727 -8.9089833 -6.5900329 -330.3325 0 800500 -330.33251 -330.33251 0.017339972 -0.079855602 0.19098548 -0.059109959 -330.33251 0 800600 -330.33251 -330.33251 0.039732663 -0.27516214 0.37544966 0.018910463 -330.33251 0 800700 -330.33251 -330.33251 0.28852566 0.30822495 0.2603089 0.29704313 -330.33251 0 800800 -330.33251 -330.33251 -0.10593278 -0.011686287 -0.21443811 -0.091673943 -330.33251 0 800849 -330.33251 -330.33251 0.039170322 0.03482257 0.044770037 0.037918359 -330.33251 0 Loop time of 0.36752 on 1 procs for 486 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.332185978 -330.332511198 -330.332511198 Force two-norm initial, final = 0.290049 8.48736e-05 Force max component initial, final = 0.257655 5.54592e-05 Final line search alpha, max atom move = 1 5.54592e-05 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30672 | 0.30672 | 0.30672 | 0.0 | 83.46 Neigh | 0.014658 | 0.014658 | 0.014658 | 0.0 | 3.99 Comm | 0.011236 | 0.011236 | 0.011236 | 0.0 | 3.06 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.03 Modify | 0.00046015 | 0.00046015 | 0.00046015 | 0.0 | 0.13 Other | | 0.03435 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 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 : 800849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800849 -330.35463 -330.35463 -144.06804 8.1159498 -131.46945 -308.85061 -330.35463 0 800900 -330.35535 -330.35535 -14.989812 -28.339988 1.1606258 -17.790075 -330.35535 0 801000 -330.35538 -330.35538 -0.656504 -0.83123676 -0.69273079 -0.44554446 -330.35538 0 801100 -330.35538 -330.35538 -0.097693091 0.16022334 -0.31220321 -0.1410994 -330.35538 0 801200 -330.35538 -330.35538 -0.0040847794 -0.0079275627 -0.0081169637 0.0037901883 -330.35538 0 801300 -330.35538 -330.35538 1.589251e-06 8.9239823e-07 2.6969116e-06 1.1784433e-06 -330.35538 0 801315 -330.35538 -330.35538 -7.9459219e-08 -1.0188249e-07 -2.4392462e-07 1.0742945e-07 -330.35538 0 Loop time of 0.333669 on 1 procs for 466 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.354630229 -330.355381085 -330.355381085 Force two-norm initial, final = 0.428285 5.3611e-09 Force max component initial, final = 0.382594 1.43347e-09 Final line search alpha, max atom move = 1 1.43347e-09 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27734 | 0.27734 | 0.27734 | 0.0 | 83.12 Neigh | 0.015552 | 0.015552 | 0.015552 | 0.0 | 4.66 Comm | 0.010281 | 0.010281 | 0.010281 | 0.0 | 3.08 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00037813 | 0.00037813 | 0.00037813 | 0.0 | 0.11 Other | | 0.03003 | | | 9.00 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: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 801315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 801315 -330.38485 -330.38485 -161.46025 77.35142 -171.93647 -389.7957 -330.38485 0 801400 -330.38607 -330.38607 10.52842 4.7328007 17.03101 9.8214491 -330.38607 0 801500 -330.38609 -330.38609 0.39819075 -0.13413389 1.1298881 0.19881803 -330.38609 0 801600 -330.38609 -330.38609 0.51104314 0.208487 0.17404293 1.1505995 -330.38609 0 801700 -330.38609 -330.38609 -0.17115518 -0.21911701 -0.11841547 -0.17593305 -330.38609 0 801800 -330.38609 -330.38609 -0.024506484 0.0044254033 -0.045213541 -0.032731315 -330.38609 0 801839 -330.38609 -330.38609 0.0013334067 0.0044266249 -0.0018883963 0.0014619915 -330.38609 0 Loop time of 0.538071 on 1 procs for 524 steps with 116 atoms 76.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.384850885 -330.386088133 -330.386088133 Force two-norm initial, final = 0.551514 8.05511e-06 Force max component initial, final = 0.482807 5.48131e-06 Final line search alpha, max atom move = 1 5.48131e-06 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45037 | 0.45037 | 0.45037 | 0.0 | 83.70 Neigh | 0.036409 | 0.036409 | 0.036409 | 0.0 | 6.77 Comm | 0.01368 | 0.01368 | 0.01368 | 0.0 | 2.54 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.02 Modify | 0.00049472 | 0.00049472 | 0.00049472 | 0.0 | 0.09 Other | | 0.03702 | | | 6.88 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: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 94 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 801839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 801839 -330.41964 -330.41964 -175.32744 132.31369 -209.02765 -449.26837 -330.41964 0 801900 -330.42129 -330.42129 -1.5900777 2.4214418 -2.0007253 -5.1909498 -330.42129 0 802000 -330.42134 -330.42134 -1.6214146 -0.46133002 -2.1014787 -2.3014349 -330.42134 0 802100 -330.42134 -330.42134 -0.13239588 0.33003566 -0.43077414 -0.29644916 -330.42134 0 802200 -330.42134 -330.42134 0.022742229 0.037906131 0.015716992 0.014603564 -330.42134 0 802300 -330.42134 -330.42134 -0.00010043476 4.6980467e-06 -6.5002919e-06 -0.00029950203 -330.42134 0 802324 -330.42134 -330.42134 -0.0039033212 -0.0087607508 0.0024276894 -0.0053769021 -330.42134 0 Loop time of 0.404593 on 1 procs for 485 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 = -330.419638876 -330.421336136 -330.421336136 Force two-norm initial, final = 0.651831 1.31952e-05 Force max component initial, final = 0.556396 1.08455e-05 Final line search alpha, max atom move = 1 1.08455e-05 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33211 | 0.33211 | 0.33211 | 0.0 | 82.09 Neigh | 0.024074 | 0.024074 | 0.024074 | 0.0 | 5.95 Comm | 0.012075 | 0.012075 | 0.012075 | 0.0 | 2.98 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.02 Modify | 0.00043631 | 0.00043631 | 0.00043631 | 0.0 | 0.11 Other | | 0.03581 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14788 ave 14788 max 14788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14788 Ave neighs/atom = 127.483 Neighbor list builds = 72 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 802324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802324 -330.45509 -330.45509 -181.16517 165.79042 -240.47333 -468.8126 -330.45509 0 802400 -330.45697 -330.45697 -3.3031807 5.1714859 -20.557151 5.4761235 -330.45697 0 802500 -330.45702 -330.45702 -0.14901846 -2.3018304 2.0172825 -0.16250757 -330.45702 0 802600 -330.45702 -330.45702 -0.15270905 0.013270044 0.25856906 -0.72996625 -330.45702 0 802700 -330.45702 -330.45702 0.65002389 0.60430236 0.75443117 0.59133815 -330.45702 0 802800 -330.45702 -330.45702 -0.0030254575 -0.00021695904 0.0027493084 -0.011608722 -330.45702 0 802900 -330.45702 -330.45702 -0.00031150743 -0.00049638063 -0.00029332709 -0.00014481456 -330.45702 0 803000 -330.45702 -330.45702 -5.7662195e-06 -9.4029332e-06 -1.7158924e-05 9.263199e-06 -330.45702 0 803004 -330.45702 -330.45702 -4.3919525e-06 -6.9478743e-06 -2.1273965e-06 -4.1005867e-06 -330.45702 0 Loop time of 0.670038 on 1 procs for 680 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 = -330.455094638 -330.457024741 -330.457024741 Force two-norm initial, final = 0.700487 1.06e-08 Force max component initial, final = 0.580513 8.59926e-09 Final line search alpha, max atom move = 1 8.59926e-09 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53683 | 0.53683 | 0.53683 | 0.0 | 80.12 Neigh | 0.037192 | 0.037192 | 0.037192 | 0.0 | 5.55 Comm | 0.016827 | 0.016827 | 0.016827 | 0.0 | 2.51 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.02 Modify | 0.00065899 | 0.00065899 | 0.00065899 | 0.0 | 0.10 Other | | 0.0784 | | | 11.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 108 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 803004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803004 -330.48602 -330.48602 -161.69088 189.88267 -259.70066 -415.25466 -330.48602 0 803100 -330.48765 -330.48765 -7.4035212 -16.004944 4.577091 -10.78271 -330.48765 0 803200 -330.48766 -330.48766 0.42527486 -0.307156 1.5732559 0.0097246912 -330.48766 0 803300 -330.48766 -330.48766 -0.66083759 -0.95313731 0.38113359 -1.410509 -330.48766 0 803400 -330.48766 -330.48766 0.25729598 0.33249022 0.27616684 0.16323089 -330.48766 0 803500 -330.48766 -330.48766 -0.00043600132 0.00048083166 -0.0003018195 -0.0014870161 -330.48766 0 803600 -330.48766 -330.48766 6.6086306e-06 3.4385055e-05 6.4842467e-06 -2.104341e-05 -330.48766 0 803700 -330.48766 -330.48766 4.4250276e-07 6.315469e-06 -2.3878418e-06 -2.6001189e-06 -330.48766 0 803796 -330.48766 -330.48766 1.212788e-08 1.280504e-08 9.1950244e-09 1.4383576e-08 -330.48766 0 Loop time of 0.595372 on 1 procs for 792 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.486015792 -330.487664531 -330.487664531 Force two-norm initial, final = 0.66412 3.2691e-11 Force max component initial, final = 0.514112 1.78106e-11 Final line search alpha, max atom move = 1 1.78106e-11 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49066 | 0.49066 | 0.49066 | 0.0 | 82.41 Neigh | 0.030016 | 0.030016 | 0.030016 | 0.0 | 5.04 Comm | 0.018616 | 0.018616 | 0.018616 | 0.0 | 3.13 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.02 Modify | 0.00075507 | 0.00075507 | 0.00075507 | 0.0 | 0.13 Other | | 0.05521 | | | 9.27 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: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 84 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 803796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803796 -330.5054 -330.5054 -101.51231 212.39087 -258.28937 -258.63842 -330.5054 0 803800 -330.50558 -330.50558 -173.64825 -226.32339 -57.747505 -236.87385 -330.50558 0 803900 -330.5062 -330.5062 0.47066076 1.6109441 -0.18248308 -0.016478709 -330.5062 0 804000 -330.5062 -330.5062 -0.33986939 -0.37759082 -1.2063774 0.56436007 -330.5062 0 804100 -330.5062 -330.5062 -0.43638552 -0.76824704 -0.56568601 0.024776498 -330.5062 0 804200 -330.5062 -330.5062 0.083038804 0.18652953 0.26974101 -0.20715413 -330.5062 0 804300 -330.5062 -330.5062 0.0071014561 0.02912046 0.01383628 -0.021652371 -330.5062 0 804400 -330.5062 -330.5062 0.010068757 0.0063117599 0.0159817 0.007912811 -330.5062 0 804500 -330.5062 -330.5062 0.00016960879 -0.018780342 0.016073197 0.0032159713 -330.5062 0 804600 -330.5062 -330.5062 2.5544103e-07 3.0270453e-06 -2.3282515e-06 6.7529283e-08 -330.5062 0 804700 -330.5062 -330.5062 2.813688e-09 5.5345479e-09 -3.0845743e-09 5.9910904e-09 -330.5062 0 804715 -330.5062 -330.5062 -1.361246e-08 -2.218318e-08 1.4533074e-08 -3.3187274e-08 -330.5062 0 Loop time of 0.952087 on 1 procs for 919 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 = -330.50540096 -330.506203367 -330.506203367 Force two-norm initial, final = 0.530645 5.34304e-11 Force max component initial, final = 0.320164 4.10863e-11 Final line search alpha, max atom move = 1 4.10863e-11 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79881 | 0.79881 | 0.79881 | 0.0 | 83.90 Neigh | 0.024232 | 0.024232 | 0.024232 | 0.0 | 2.55 Comm | 0.020465 | 0.020465 | 0.020465 | 0.0 | 2.15 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.02 Modify | 0.00080347 | 0.00080347 | 0.00080347 | 0.0 | 0.08 Other | | 0.1076 | | | 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: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 804715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804715 -330.50563 -330.50563 -5.7810385 229.54548 -235.22835 -11.660244 -330.50563 0 804800 -330.50579 -330.50579 -0.5096895 -0.39997406 0.30595611 -1.4350506 -330.50579 0 804900 -330.50579 -330.50579 -0.0087479365 -0.0057303513 -0.002963368 -0.01755009 -330.50579 0 805000 -330.50579 -330.50579 -0.00019726572 0.00028843318 -0.00010658748 -0.00077364285 -330.50579 0 805100 -330.50579 -330.50579 4.4742828e-06 2.0794718e-05 1.6256702e-05 -2.3628572e-05 -330.50579 0 805131 -330.50579 -330.50579 4.9021205e-07 -3.2614433e-07 1.9919304e-07 1.5975874e-06 -330.50579 0 Loop time of 0.550213 on 1 procs for 416 steps with 116 atoms 55.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.505626642 -330.505793864 -330.505793864 Force two-norm initial, final = 0.407968 2.04259e-09 Force max component initial, final = 0.291156 1.97744e-09 Final line search alpha, max atom move = 1 1.97744e-09 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49082 | 0.49082 | 0.49082 | 0.0 | 89.21 Neigh | 0.005023 | 0.005023 | 0.005023 | 0.0 | 0.91 Comm | 0.0090187 | 0.0090187 | 0.0090187 | 0.0 | 1.64 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.01 Modify | 0.00038815 | 0.00038815 | 0.00038815 | 0.0 | 0.07 Other | | 0.04489 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 805131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 805131 -330.48044 -330.48044 143.66855 272.07405 -204.8484 363.77999 -330.48044 0 805200 -330.48174 -330.48174 9.9321832 25.371514 -6.1513539 10.576389 -330.48174 0 805300 -330.48177 -330.48177 -0.086933028 -0.93012515 -0.66649533 1.3358214 -330.48177 0 805400 -330.48177 -330.48177 1.2844414 0.41879311 1.8597617 1.5747695 -330.48177 0 805500 -330.48177 -330.48177 2.4860789 0.60586076 7.3763356 -0.52395967 -330.48177 0 805600 -330.48177 -330.48177 0.35450472 0.40047926 0.1127862 0.55024869 -330.48177 0 805700 -330.48177 -330.48177 0.22379028 0.044666204 0.33613975 0.29056487 -330.48177 0 805800 -330.48177 -330.48177 0.23223982 0.68158706 0.18297129 -0.16783887 -330.48177 0 805900 -330.48177 -330.48177 0.0069669474 -0.0083355487 0.02008913 0.009147261 -330.48177 0 806000 -330.48177 -330.48177 -3.7273541e-05 4.3206353e-05 -0.00010413895 -5.0888028e-05 -330.48177 0 806100 -330.48177 -330.48177 -3.2744132e-07 -3.1495208e-07 -5.1607626e-08 -6.1576426e-07 -330.48177 0 806200 -330.48177 -330.48177 -5.3376453e-08 1.7515923e-07 -9.7716376e-08 -2.3757221e-07 -330.48177 0 806288 -330.48177 -330.48177 6.9982157e-10 8.586895e-10 2.5010348e-09 -1.2602596e-09 -330.48177 0 Loop time of 0.872463 on 1 procs for 1157 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.480444205 -330.481770699 -330.481770699 Force two-norm initial, final = 0.630261 7.3957e-12 Force max component initial, final = 0.450269 3.09711e-12 Final line search alpha, max atom move = 1 3.09711e-12 Iterations, force evaluations = 1157 2314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72963 | 0.72963 | 0.72963 | 0.0 | 83.63 Neigh | 0.030577 | 0.030577 | 0.030577 | 0.0 | 3.50 Comm | 0.02704 | 0.02704 | 0.02704 | 0.0 | 3.10 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.03 Modify | 0.0010724 | 0.0010724 | 0.0010724 | 0.0 | 0.12 Other | | 0.08392 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 806288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806288 -330.42499 -330.42499 360.01879 339.52972 -167.1874 907.71404 -330.42499 0 806300 -330.43024 -330.43024 -37.40446 -102.16509 18.235867 -28.284153 -330.43024 0 806400 -330.43116 -330.43116 14.372425 10.817014 21.430158 10.870103 -330.43116 0 806500 -330.4312 -330.4312 -1.4476072 -0.14599623 0.38713289 -4.5839583 -330.4312 0 806600 -330.4312 -330.4312 -0.24498817 -0.078755797 -0.51406252 -0.14214618 -330.4312 0 806700 -330.4312 -330.4312 -0.013390908 -0.041728197 0.035738104 -0.034182631 -330.4312 0 806800 -330.4312 -330.4312 0.0010477112 0.00088787904 0.0027826696 -0.00052741504 -330.4312 0 806900 -330.4312 -330.4312 2.6969168e-06 2.5568036e-06 2.8029803e-06 2.7309664e-06 -330.4312 0 806989 -330.4312 -330.4312 5.0625115e-10 -5.2885238e-09 -1.2436254e-10 6.9316398e-09 -330.4312 0 Loop time of 0.637143 on 1 procs for 701 steps with 116 atoms 83.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.424991967 -330.431198254 -330.431198254 Force two-norm initial, final = 1.25731 1.99698e-11 Force max component initial, final = 1.12366 8.57839e-12 Final line search alpha, max atom move = 1 8.57839e-12 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53621 | 0.53621 | 0.53621 | 0.0 | 84.16 Neigh | 0.033046 | 0.033046 | 0.033046 | 0.0 | 5.19 Comm | 0.017266 | 0.017266 | 0.017266 | 0.0 | 2.71 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00064778 | 0.00064778 | 0.00064778 | 0.0 | 0.10 Other | | 0.04983 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14797 ave 14797 max 14797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14797 Ave neighs/atom = 127.56 Neighbor list builds = 91 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 806989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806989 -330.34636 -330.34636 479.12075 303.97931 -121.29579 1254.6787 -330.34636 0 807000 -330.35576 -330.35576 -143.67987 -118.75732 -159.85298 -152.42931 -330.35576 0 807100 -330.35724 -330.35724 21.051442 7.2049907 31.268171 24.681165 -330.35724 0 807200 -330.35726 -330.35726 -0.26274069 0.42329731 -0.93388731 -0.27763207 -330.35726 0 807300 -330.35726 -330.35726 -0.43939654 -0.56227505 0.14104492 -0.89695948 -330.35726 0 807400 -330.35726 -330.35726 -0.31288022 -0.73463991 -0.11761472 -0.086386034 -330.35726 0 807500 -330.35726 -330.35726 -0.16669227 -0.28291879 -0.17670192 -0.040456097 -330.35726 0 807600 -330.35726 -330.35726 -0.042618093 0.032529187 -0.073783378 -0.086600087 -330.35726 0 807700 -330.35726 -330.35726 -0.050945003 -0.052575423 0.073519059 -0.17377864 -330.35726 0 807800 -330.35726 -330.35726 -0.00052560167 -0.00085623945 -0.00085944987 0.00013888431 -330.35726 0 807900 -330.35726 -330.35726 -9.9207457e-07 -7.3970451e-07 -5.638295e-07 -1.6726897e-06 -330.35726 0 808000 -330.35726 -330.35726 1.9900154e-09 5.4095969e-10 2.88411e-09 2.5449766e-09 -330.35726 0 808006 -330.35726 -330.35726 3.0449888e-09 3.1535646e-09 2.6469289e-09 3.3344728e-09 -330.35726 0 Loop time of 1.03932 on 1 procs for 1017 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 = -330.346357681 -330.357256138 -330.357256138 Force two-norm initial, final = 1.66355 9.1057e-12 Force max component initial, final = 1.55357 4.12745e-12 Final line search alpha, max atom move = 1 4.12745e-12 Iterations, force evaluations = 1017 2034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9159 | 0.9159 | 0.9159 | 0.0 | 88.12 Neigh | 0.029507 | 0.029507 | 0.029507 | 0.0 | 2.84 Comm | 0.023056 | 0.023056 | 0.023056 | 0.0 | 2.22 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.02 Modify | 0.00091195 | 0.00091195 | 0.00091195 | 0.0 | 0.09 Other | | 0.06975 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14783 ave 14783 max 14783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14783 Ave neighs/atom = 127.44 Neighbor list builds = 80 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 808006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 808006 -330.25406 -330.25406 522.25743 222.33743 -75.540611 1419.9755 -330.25406 0 808100 -330.26744 -330.26744 -6.2985042 -17.780425 6.8171403 -7.9322279 -330.26744 0 808200 -330.26747 -330.26747 -0.24564148 0.77219853 -3.0453139 1.5361909 -330.26747 0 808300 -330.26747 -330.26747 -0.36072567 -0.31717808 -0.23309533 -0.5319036 -330.26747 0 808400 -330.26747 -330.26747 -0.017436421 0.013310401 -0.035524682 -0.030094981 -330.26747 0 808500 -330.26747 -330.26747 -0.0054809837 -0.0021063205 -0.006972298 -0.0073643326 -330.26747 0 808600 -330.26747 -330.26747 0.00044222052 0.00022995697 0.00074372723 0.00035297737 -330.26747 0 808700 -330.26747 -330.26747 -0.00011509157 -0.00014230679 -0.00011444571 -8.8522197e-05 -330.26747 0 808800 -330.26747 -330.26747 -2.7444776e-08 -3.7823542e-08 -7.6446997e-08 3.193621e-08 -330.26747 0 808888 -330.26747 -330.26747 1.2558169e-09 9.5669067e-09 1.547275e-08 -2.1272206e-08 -330.26747 0 Loop time of 0.716939 on 1 procs for 882 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 = -330.25406469 -330.267466927 -330.267466927 Force two-norm initial, final = 1.84997 3.49642e-11 Force max component initial, final = 1.75882 2.63396e-11 Final line search alpha, max atom move = 1 2.63396e-11 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58846 | 0.58846 | 0.58846 | 0.0 | 82.08 Neigh | 0.02939 | 0.02939 | 0.02939 | 0.0 | 4.10 Comm | 0.020446 | 0.020446 | 0.020446 | 0.0 | 2.85 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.02 Modify | 0.0008111 | 0.0008111 | 0.0008111 | 0.0 | 0.11 Other | | 0.07768 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3426 ave 3426 max 3426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 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 : 808888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 808888 -330.15564 -330.15564 534.02908 148.47036 -32.318438 1485.9353 -330.15564 0 808900 -330.16812 -330.16812 10.017959 6.5525576 9.8698749 13.631444 -330.16812 0 809000 -330.1698 -330.1698 -16.590093 -23.445336 -23.197661 -3.1272808 -330.1698 0 809100 -330.16983 -330.16983 1.9338396 2.4035977 3.2120061 0.18591501 -330.16983 0 809200 -330.16984 -330.16984 -0.67252962 -0.37225084 -0.50788822 -1.1374498 -330.16984 0 809300 -330.16984 -330.16984 -0.15094288 -0.054659041 -0.014031769 -0.38413784 -330.16984 0 809400 -330.16984 -330.16984 0.058767695 0.067960814 0.047588432 0.06075384 -330.16984 0 809500 -330.16984 -330.16984 -0.087502121 -0.089361953 -0.093184958 -0.079959453 -330.16984 0 809600 -330.16984 -330.16984 0.0038867959 0.047207785 -0.0036376101 -0.031909787 -330.16984 0 809700 -330.16984 -330.16984 0.070290045 0.040934408 0.094539619 0.075396109 -330.16984 0 809800 -330.16984 -330.16984 1.5747215e-05 0.00038549 -4.6875731e-05 -0.00029137262 -330.16984 0 809807 -330.16984 -330.16984 -8.2382982e-05 -0.00035930007 -0.00070205271 0.00081420384 -330.16984 0 Loop time of 0.927163 on 1 procs for 919 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 = -330.155637182 -330.169836721 -330.169836721 Force two-norm initial, final = 1.92111 1.44749e-06 Force max component initial, final = 1.84118 1.00856e-06 Final line search alpha, max atom move = 1 1.00856e-06 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77134 | 0.77134 | 0.77134 | 0.0 | 83.19 Neigh | 0.035145 | 0.035145 | 0.035145 | 0.0 | 3.79 Comm | 0.022146 | 0.022146 | 0.022146 | 0.0 | 2.39 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.02 Modify | 0.00080967 | 0.00080967 | 0.00080967 | 0.0 | 0.09 Other | | 0.09753 | | | 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: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 Neighbor list builds = 98 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 809807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809807 -330.05783 -330.05783 530.0846 97.699486 4.5802524 1487.9741 -330.05783 0 809900 -330.07155 -330.07155 3.0558258 -4.571587 6.7755869 6.9634775 -330.07155 0 810000 -330.07159 -330.07159 0.4159241 1.4947061 -0.18102453 -0.065909254 -330.07159 0 810100 -330.07159 -330.07159 0.13289258 -0.15063461 0.030247555 0.51906479 -330.07159 0 810200 -330.07159 -330.07159 0.032923396 0.02614677 -0.05199338 0.1246168 -330.07159 0 810300 -330.07159 -330.07159 0.0017921097 -0.01015937 0.011444122 0.0040915772 -330.07159 0 810400 -330.07159 -330.07159 2.8954184e-05 -2.1666213e-05 2.7293839e-05 8.1234925e-05 -330.07159 0 810500 -330.07159 -330.07159 1.0515834e-05 1.3178349e-05 4.6482471e-06 1.3720906e-05 -330.07159 0 810600 -330.07159 -330.07159 -3.2920241e-08 -3.563351e-08 -4.0098376e-08 -2.3028838e-08 -330.07159 0 810609 -330.07159 -330.07159 -2.3623085e-09 -4.3047784e-11 -8.6238482e-09 1.5799706e-09 -330.07159 0 Loop time of 0.790675 on 1 procs for 802 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 = -330.057830117 -330.071589472 -330.071589472 Force two-norm initial, final = 1.91735 1.3809e-11 Force max component initial, final = 1.84441 1.0694e-11 Final line search alpha, max atom move = 1 1.0694e-11 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64855 | 0.64855 | 0.64855 | 0.0 | 82.02 Neigh | 0.036671 | 0.036671 | 0.036671 | 0.0 | 4.64 Comm | 0.018937 | 0.018937 | 0.018937 | 0.0 | 2.40 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.02 Modify | 0.00072432 | 0.00072432 | 0.00072432 | 0.0 | 0.09 Other | | 0.08565 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 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 : 810609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 810609 -329.96589 -329.96589 507.87103 60.47975 28.922719 1434.2106 -329.96589 0 810700 -329.9781 -329.9781 4.4624149 1.3419437 3.1695187 8.8757823 -329.9781 0 810800 -329.97825 -329.97825 -3.7822993 -6.8092076 -2.4631319 -2.0745583 -329.97825 0 810900 -329.97825 -329.97825 0.10087543 -0.29412709 0.57420772 0.022545643 -329.97825 0 811000 -329.97825 -329.97825 -0.14769382 0.041888273 -0.59450172 0.10953198 -329.97825 0 811100 -329.97825 -329.97825 -0.069936026 -0.15942054 -0.034782199 -0.015605338 -329.97825 0 811200 -329.97825 -329.97825 -0.021375972 -0.046273045 -0.074458517 0.056603645 -329.97825 0 811300 -329.97825 -329.97825 -0.0086737239 -0.0040120262 -0.011682661 -0.010326485 -329.97825 0 811400 -329.97825 -329.97825 -0.0039065648 -0.0027428864 -0.0088544627 -0.00012234528 -329.97825 0 811500 -329.97825 -329.97825 -3.1135428e-07 -4.5880428e-07 -6.9372246e-07 2.1846389e-07 -329.97825 0 811600 -329.97825 -329.97825 -1.3110824e-08 -1.0800173e-07 -8.9421817e-08 1.5809108e-07 -329.97825 0 811647 -329.97825 -329.97825 -1.3406619e-08 -2.256893e-09 9.5387396e-09 -4.7501704e-08 -329.97825 0 Loop time of 0.981464 on 1 procs for 1038 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 = -329.965886866 -329.978252337 -329.978252337 Force two-norm initial, final = 1.84498 6.03185e-11 Force max component initial, final = 1.77848 5.88927e-11 Final line search alpha, max atom move = 1 5.88927e-11 Iterations, force evaluations = 1038 2076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80884 | 0.80884 | 0.80884 | 0.0 | 82.41 Neigh | 0.058641 | 0.058641 | 0.058641 | 0.0 | 5.97 Comm | 0.024772 | 0.024772 | 0.024772 | 0.0 | 2.52 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00093603 | 0.00093603 | 0.00093603 | 0.0 | 0.10 Other | | 0.08811 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 125 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 : 811647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811647 -329.88275 -329.88275 463.94522 23.132699 38.577479 1330.1255 -329.88275 0 811700 -329.89293 -329.89293 -6.9846034 -6.707546 -78.266994 64.02073 -329.89293 0 811800 -329.89308 -329.89308 -1.1238775 -0.1316263 -3.7862602 0.54625401 -329.89308 0 811900 -329.89309 -329.89309 -0.29756436 -0.59473827 1.7918107 -2.0897655 -329.89309 0 812000 -329.89309 -329.89309 0.18317987 -1.4232644 0.55374716 1.4190569 -329.89309 0 812091 -329.89309 -329.89309 -0.025564925 -0.058165605 -0.056078537 0.037549368 -329.89309 0 Loop time of 0.356332 on 1 procs for 444 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.882745296 -329.89308937 -329.89308937 Force two-norm initial, final = 1.70928 0.000112199 Force max component initial, final = 1.65006 7.2196e-05 Final line search alpha, max atom move = 1 7.2196e-05 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27678 | 0.27678 | 0.27678 | 0.0 | 77.67 Neigh | 0.034881 | 0.034881 | 0.034881 | 0.0 | 9.79 Comm | 0.012152 | 0.012152 | 0.012152 | 0.0 | 3.41 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.02 Modify | 0.00040674 | 0.00040674 | 0.00040674 | 0.0 | 0.11 Other | | 0.03205 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 812091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 812091 -329.88636 -329.88636 35.793574 13.594418 -14.139025 107.92533 -329.88636 0 812100 -329.88641 -329.88641 -45.88975 -46.067845 -76.738405 -14.863002 -329.88641 0 812200 -329.88643 -329.88643 -0.32778722 0.3432895 -1.6608135 0.33416238 -329.88643 0 812300 -329.88643 -329.88643 -0.49142893 -0.79580993 -0.71665865 0.038181772 -329.88643 0 812400 -329.88643 -329.88643 -0.085474018 0.1158213 -0.24240842 -0.12983493 -329.88643 0 812500 -329.88643 -329.88643 0.0051410116 0.0080720746 0.0090497283 -0.0016987681 -329.88643 0 812600 -329.88643 -329.88643 0.00055819774 0.0029596278 -0.002654589 0.0013695543 -329.88643 0 812700 -329.88643 -329.88643 0.00043654332 0.00097969251 -0.00034622643 0.00067616388 -329.88643 0 812800 -329.88643 -329.88643 4.9663379e-07 -1.1836675e-05 -2.187002e-06 1.5513578e-05 -329.88643 0 812900 -329.88643 -329.88643 -1.9053693e-07 -2.7133597e-07 -5.3224591e-08 -2.4705024e-07 -329.88643 0 812926 -329.88643 -329.88643 -1.2475755e-09 -3.0337158e-09 -3.0748116e-09 2.3658009e-09 -329.88643 0 Loop time of 0.814278 on 1 procs for 835 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 = -329.886362809 -329.886430099 -329.886430099 Force two-norm initial, final = 0.140127 1.83097e-11 Force max component initial, final = 0.133934 3.816e-12 Final line search alpha, max atom move = 1 3.816e-12 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69861 | 0.69861 | 0.69861 | 0.0 | 85.80 Neigh | 0.010755 | 0.010755 | 0.010755 | 0.0 | 1.32 Comm | 0.018806 | 0.018806 | 0.018806 | 0.0 | 2.31 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00078011 | 0.00078011 | 0.00078011 | 0.0 | 0.10 Other | | 0.08517 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 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 : 812926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 812926 -329.80257 -329.80257 402.33359 -16.611917 32.548833 1191.0639 -329.80257 0 813000 -329.81053 -329.81053 -22.425537 -39.548901 -10.656563 -17.071146 -329.81053 0 813100 -329.81066 -329.81066 -3.3239239 -3.7874016 -2.6561384 -3.5282318 -329.81066 0 813200 -329.81067 -329.81067 -0.82088119 -0.70732462 -0.82869994 -0.92661902 -329.81067 0 813300 -329.81067 -329.81067 -0.0013961061 0.013061929 0.010963564 -0.028213811 -329.81067 0 Loop time of 0.320252 on 1 procs for 374 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.802571179 -329.810667493 -329.810667493 Force two-norm initial, final = 1.52982 4.22295e-05 Force max component initial, final = 1.47814 3.50094e-05 Final line search alpha, max atom move = 1 3.50094e-05 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23916 | 0.23916 | 0.23916 | 0.0 | 74.68 Neigh | 0.042235 | 0.042235 | 0.042235 | 0.0 | 13.19 Comm | 0.011212 | 0.011212 | 0.011212 | 0.0 | 3.50 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.02 Modify | 0.00034261 | 0.00034261 | 0.00034261 | 0.0 | 0.11 Other | | 0.02724 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 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 : 813300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813300 -329.73849 -329.73849 337.70128 -47.591447 30.381146 1030.3141 -329.73849 0 813400 -329.74446 -329.74446 -10.467001 -18.454627 0.83999082 -13.786368 -329.74446 0 813500 -329.74447 -329.74447 -2.3357979 -6.2326468 1.6077316 -2.3824785 -329.74447 0 813600 -329.74447 -329.74447 -0.18303712 -0.51872598 0.23575976 -0.26614515 -329.74447 0 813700 -329.74447 -329.74447 -0.068645454 -0.17793592 -0.077793544 0.049793098 -329.74447 0 813800 -329.74447 -329.74447 -0.06370916 -0.065570505 -0.057919424 -0.067637551 -329.74447 0 813900 -329.74447 -329.74447 -0.0081468199 -0.0056125747 -0.0090321502 -0.0097957348 -329.74447 0 813946 -329.74447 -329.74447 -0.00027286956 -0.00086827777 -0.00033699504 0.00038666412 -329.74447 0 Loop time of 0.654874 on 1 procs for 646 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 = -329.73848514 -329.744469519 -329.744469519 Force two-norm initial, final = 1.3243 1.51461e-06 Force max component initial, final = 1.27906 1.07837e-06 Final line search alpha, max atom move = 1 1.07837e-06 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56666 | 0.56666 | 0.56666 | 0.0 | 86.53 Neigh | 0.026817 | 0.026817 | 0.026817 | 0.0 | 4.09 Comm | 0.015664 | 0.015664 | 0.015664 | 0.0 | 2.39 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.02 Modify | 0.00058532 | 0.00058532 | 0.00058532 | 0.0 | 0.09 Other | | 0.04503 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 75 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 813946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813946 -329.68371 -329.68371 278.63097 -59.199594 31.394709 863.6978 -329.68371 0 814000 -329.68779 -329.68779 -5.3824894 -7.4603679 -5.8330787 -2.8540217 -329.68779 0 814100 -329.68789 -329.68789 -2.4094218 -10.283657 -0.19777495 3.2531662 -329.68789 0 814200 -329.68789 -329.68789 0.11886736 0.31655363 0.085065201 -0.045016747 -329.68789 0 814300 -329.68789 -329.68789 -0.22996184 -0.22759923 -0.24413696 -0.21814932 -329.68789 0 814400 -329.68789 -329.68789 1.0006445e-05 -2.298242e-05 0.00017498849 -0.00012198674 -329.68789 0 814500 -329.68789 -329.68789 6.3261865e-08 7.525794e-08 1.7449313e-07 -5.9965476e-08 -329.68789 0 814565 -329.68789 -329.68789 3.6767021e-07 3.7883698e-07 3.8725142e-07 3.3692224e-07 -329.68789 0 Loop time of 0.532281 on 1 procs for 619 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 = -329.683708127 -329.687893953 -329.687893953 Force two-norm initial, final = 1.11156 7.92928e-10 Force max component initial, final = 1.07252 4.8097e-10 Final line search alpha, max atom move = 1 4.8097e-10 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43395 | 0.43395 | 0.43395 | 0.0 | 81.53 Neigh | 0.040831 | 0.040831 | 0.040831 | 0.0 | 7.67 Comm | 0.015378 | 0.015378 | 0.015378 | 0.0 | 2.89 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.02 Modify | 0.00052524 | 0.00052524 | 0.00052524 | 0.0 | 0.10 Other | | 0.04149 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 Neighbor list builds = 113 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 814565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 814565 -329.63847 -329.63847 224.7248 -53.35406 32.538736 694.98972 -329.63847 0 814600 -329.64106 -329.64106 9.8671155 14.000178 15.473802 0.12736573 -329.64106 0 814700 -329.64118 -329.64118 -1.294505 -3.7340746 4.164752 -4.3141925 -329.64118 0 814800 -329.64119 -329.64119 1.4689564 1.1250324 1.194642 2.0871949 -329.64119 0 814900 -329.64119 -329.64119 -0.53650052 -0.057005569 -1.1055517 -0.44694428 -329.64119 0 815000 -329.64119 -329.64119 0.3424237 0.44501268 0.13764254 0.44461588 -329.64119 0 815100 -329.64119 -329.64119 -0.14288401 -0.099294215 -0.203526 -0.12583182 -329.64119 0 815200 -329.64119 -329.64119 -0.068348602 0.018654823 -0.1285598 -0.095140826 -329.64119 0 815300 -329.64119 -329.64119 -0.005234697 0.00837616 -0.008466769 -0.015613482 -329.64119 0 815400 -329.64119 -329.64119 0.0015160893 0.0022202371 0.00053094627 0.0017970845 -329.64119 0 815471 -329.64119 -329.64119 0.00027137947 0.00078069663 3.010056e-05 3.3412159e-06 -329.64119 0 Loop time of 0.960274 on 1 procs for 906 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 = -329.638468328 -329.64118669 -329.64118669 Force two-norm initial, final = 0.89527 1.05248e-06 Force max component initial, final = 0.863222 9.69965e-07 Final line search alpha, max atom move = 1 9.69965e-07 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81603 | 0.81603 | 0.81603 | 0.0 | 84.98 Neigh | 0.030351 | 0.030351 | 0.030351 | 0.0 | 3.16 Comm | 0.033165 | 0.033165 | 0.033165 | 0.0 | 3.45 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.00080252 | 0.00080252 | 0.00080252 | 0.0 | 0.08 Other | | 0.07976 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14673 ave 14673 max 14673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14673 Ave neighs/atom = 126.491 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 : 815471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 815471 -329.60323 -329.60323 175.4347 -31.090271 30.386959 527.00742 -329.60323 0 815500 -329.6047 -329.6047 22.393639 39.212094 -25.711426 53.68025 -329.6047 0 815600 -329.60481 -329.60481 -10.522219 -13.664941 -3.0385565 -14.863161 -329.60481 0 815700 -329.60481 -329.60481 -0.70240917 1.4580883 -2.1531825 -1.4121332 -329.60481 0 815800 -329.60481 -329.60481 -0.51700882 -0.31237192 0.38100715 -1.6196617 -329.60481 0 815900 -329.60481 -329.60481 0.0028749119 0.010483122 0.0059657859 -0.0078241722 -329.60481 0 815963 -329.60481 -329.60481 0.00048039332 0.024729739 -0.011018878 -0.012269681 -329.60481 0 Loop time of 0.443754 on 1 procs for 492 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 = -329.603230677 -329.604810883 -329.604810883 Force two-norm initial, final = 0.678546 3.74269e-05 Force max component initial, final = 0.654705 3.07287e-05 Final line search alpha, max atom move = 1 3.07287e-05 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33074 | 0.33074 | 0.33074 | 0.0 | 74.53 Neigh | 0.063962 | 0.063962 | 0.063962 | 0.0 | 14.41 Comm | 0.012759 | 0.012759 | 0.012759 | 0.0 | 2.88 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.03 Modify | 0.00046682 | 0.00046682 | 0.00046682 | 0.0 | 0.11 Other | | 0.03571 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14659 ave 14659 max 14659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14659 Ave neighs/atom = 126.371 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 : 815963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 815963 -329.57876 -329.57876 128.04306 0.32021325 23.769919 360.03906 -329.57876 0 816000 -329.57948 -329.57948 -3.8251431 -5.6260909 -11.422244 5.572905 -329.57948 0 816100 -329.57951 -329.57951 0.41956299 0.44990094 -1.2658972 2.0746852 -329.57951 0 816200 -329.57951 -329.57951 0.36839349 0.45580529 0.62443375 0.024941418 -329.57951 0 816300 -329.57951 -329.57951 0.027865002 0.10997048 0.37555444 -0.40192991 -329.57951 0 816400 -329.57951 -329.57951 -0.0020047943 -0.0035970214 -0.0091365177 0.0067191562 -329.57951 0 816500 -329.57951 -329.57951 -0.0015385742 -0.0025641027 -0.001962533 -8.9087044e-05 -329.57951 0 816600 -329.57951 -329.57951 -0.00011127551 -7.2409938e-05 -8.1954241e-05 -0.00017946234 -329.57951 0 816700 -329.57951 -329.57951 -9.6115053e-08 -2.1576114e-06 -7.3611157e-07 2.6053778e-06 -329.57951 0 816800 -329.57951 -329.57951 5.5962698e-09 9.9223861e-09 1.0317322e-08 -3.4508989e-09 -329.57951 0 816836 -329.57951 -329.57951 1.8828517e-09 -4.7922031e-10 -4.5428797e-09 1.0670655e-08 -329.57951 0 Loop time of 0.640018 on 1 procs for 873 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.578760317 -329.579514583 -329.579514583 Force two-norm initial, final = 0.463208 1.58144e-11 Force max component initial, final = 0.447349 1.32583e-11 Final line search alpha, max atom move = 1 1.32583e-11 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53991 | 0.53991 | 0.53991 | 0.0 | 84.36 Neigh | 0.018838 | 0.018838 | 0.018838 | 0.0 | 2.94 Comm | 0.019503 | 0.019503 | 0.019503 | 0.0 | 3.05 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.03 Modify | 0.00080657 | 0.00080657 | 0.00080657 | 0.0 | 0.13 Other | | 0.06077 | | | 9.50 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: 14663 ave 14663 max 14663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14663 Ave neighs/atom = 126.405 Neighbor list builds = 50 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 816836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816836 -329.56595 -329.56595 72.961065 16.684312 13.14356 189.05532 -329.56595 0 816900 -329.56616 -329.56616 -1.1962994 -0.80559234 0.026269906 -2.8095759 -329.56616 0 817000 -329.56617 -329.56617 0.40159967 -0.30839628 1.1081754 0.40501992 -329.56617 0 817100 -329.56617 -329.56617 0.27623783 -0.060395501 -0.3646502 1.2537592 -329.56617 0 817200 -329.56617 -329.56617 0.087329183 -0.003627523 0.038598057 0.22701701 -329.56617 0 817300 -329.56617 -329.56617 0.10381442 0.053335673 0.14417464 0.11393296 -329.56617 0 817400 -329.56617 -329.56617 -0.0073460774 -0.0016094375 -0.0095906654 -0.010838129 -329.56617 0 817500 -329.56617 -329.56617 -8.0500579e-05 -0.00050771564 0.00013831813 0.00012789577 -329.56617 0 817600 -329.56617 -329.56617 -1.307411e-07 -1.9428391e-07 -3.0543477e-07 1.0749537e-07 -329.56617 0 817700 -329.56617 -329.56617 -1.9904283e-08 -3.1150534e-08 1.1006099e-09 -2.9662925e-08 -329.56617 0 817732 -329.56617 -329.56617 -1.6222171e-08 -1.7984746e-08 -1.6713463e-08 -1.3968306e-08 -329.56617 0 Loop time of 0.649101 on 1 procs for 896 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.56594575 -329.566167693 -329.566167693 Force two-norm initial, final = 0.244568 3.70838e-11 Force max component initial, final = 0.234929 2.23501e-11 Final line search alpha, max atom move = 1 2.23501e-11 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55326 | 0.55326 | 0.55326 | 0.0 | 85.24 Neigh | 0.012785 | 0.012785 | 0.012785 | 0.0 | 1.97 Comm | 0.019449 | 0.019449 | 0.019449 | 0.0 | 3.00 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.03 Modify | 0.00082064 | 0.00082064 | 0.00082064 | 0.0 | 0.13 Other | | 0.06261 | | | 9.65 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: 14655 ave 14655 max 14655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14655 Ave neighs/atom = 126.336 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 : 817732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 817732 -329.5653 -329.5653 4.7832881 2.5475824 -0.1307124 11.932994 -329.5653 0 817800 -329.56532 -329.56532 0.17317809 0.46714295 0.047149238 0.0052420747 -329.56532 0 817900 -329.56532 -329.56532 0.16609416 0.1753348 0.077096523 0.24585117 -329.56532 0 818000 -329.56532 -329.56532 0.072778597 0.0059735829 0.098125903 0.1142363 -329.56532 0 818100 -329.56532 -329.56532 0.33993165 0.49256821 0.21523778 0.31198895 -329.56532 0 818200 -329.56532 -329.56532 -0.0055165499 -0.0061755772 -0.0059862234 -0.0043878492 -329.56532 0 818300 -329.56532 -329.56532 2.0402201e-05 2.0734776e-05 9.2256333e-06 3.1246192e-05 -329.56532 0 818400 -329.56532 -329.56532 2.3587918e-07 1.0455706e-06 4.9271979e-07 -8.3065282e-07 -329.56532 0 818500 -329.56532 -329.56532 1.3187861e-08 1.0775756e-08 1.4755195e-08 1.4032632e-08 -329.56532 0 818518 -329.56532 -329.56532 2.7466071e-09 -6.8574794e-10 6.2395603e-09 2.686009e-09 -329.56532 0 Loop time of 1.06706 on 1 procs for 786 steps with 116 atoms 53.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.56530436 -329.565319652 -329.565319652 Force two-norm initial, final = 0.0223323 1.28706e-11 Force max component initial, final = 0.0148296 7.75417e-12 Final line search alpha, max atom move = 1 7.75417e-12 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93143 | 0.93143 | 0.93143 | 0.0 | 87.29 Neigh | 0.0051804 | 0.0051804 | 0.0051804 | 0.0 | 0.49 Comm | 0.037055 | 0.037055 | 0.037055 | 0.0 | 3.47 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.01 Modify | 0.00071955 | 0.00071955 | 0.00071955 | 0.0 | 0.07 Other | | 0.09252 | | | 8.67 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: 14655 ave 14655 max 14655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14655 Ave neighs/atom = 126.336 Neighbor list builds = 16 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 : 818518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818518 -329.57685 -329.57685 -63.306922 -15.326542 -13.764176 -160.83005 -329.57685 0 818600 -329.57702 -329.57702 4.4424515 3.1096938 1.944273 8.2733877 -329.57702 0 818700 -329.57702 -329.57702 0.10965705 -0.26222116 0.3616587 0.2295336 -329.57702 0 818800 -329.57702 -329.57702 0.31753704 0.3618076 0.44085717 0.14994635 -329.57702 0 818900 -329.57702 -329.57702 -0.0047704493 0.0066132274 -0.044264118 0.023339543 -329.57702 0 819000 -329.57702 -329.57702 0.00013454862 0.00078676309 -0.00053378935 0.00015067213 -329.57702 0 819100 -329.57702 -329.57702 6.198567e-07 -4.917803e-06 5.9721901e-06 8.0518295e-07 -329.57702 0 819200 -329.57702 -329.57702 -2.6813699e-07 -2.5524073e-07 -2.374726e-07 -3.1169763e-07 -329.57702 0 819300 -329.57702 -329.57702 1.2574869e-08 4.2389475e-10 1.9024785e-08 1.8275926e-08 -329.57702 0 819400 -329.57702 -329.57702 -1.8421987e-09 -3.8503652e-10 -3.9592285e-09 -1.182331e-09 -329.57702 0 819404 -329.57702 -329.57702 -1.7213533e-09 -1.4809402e-09 -1.9984375e-09 -1.6846821e-09 -329.57702 0 Loop time of 0.704791 on 1 procs for 886 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 = -329.576846217 -329.577016475 -329.577016475 Force two-norm initial, final = 0.208572 4.36417e-12 Force max component initial, final = 0.19987 2.4834e-12 Final line search alpha, max atom move = 1 2.4834e-12 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59826 | 0.59826 | 0.59826 | 0.0 | 84.89 Neigh | 0.011802 | 0.011802 | 0.011802 | 0.0 | 1.67 Comm | 0.019987 | 0.019987 | 0.019987 | 0.0 | 2.84 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.03 Modify | 0.00086737 | 0.00086737 | 0.00086737 | 0.0 | 0.12 Other | | 0.07369 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14671 ave 14671 max 14671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14671 Ave neighs/atom = 126.474 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 : 819404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819404 -329.60016 -329.60016 -116.32767 -5.117904 -25.263717 -318.60139 -329.60016 0 819500 -329.6008 -329.6008 1.4885424 -3.8646033 6.8108591 1.5193715 -329.6008 0 819600 -329.6008 -329.6008 0.45167525 0.19765845 0.27784233 0.87952497 -329.6008 0 819700 -329.6008 -329.6008 -0.0052935148 -0.07740742 -0.016951459 0.078478335 -329.6008 0 819800 -329.6008 -329.6008 0.038476028 0.024319655 0.055630344 0.035478084 -329.6008 0 819900 -329.6008 -329.6008 0.00055806683 0.00029756677 0.00077553639 0.00060109734 -329.6008 0 820000 -329.6008 -329.6008 9.9093442e-06 8.0888523e-06 1.093827e-05 1.070091e-05 -329.6008 0 820100 -329.6008 -329.6008 -1.234311e-08 -1.452943e-08 -2.4498284e-08 1.9983824e-09 -329.6008 0 820200 -329.6008 -329.6008 -2.9200417e-08 -2.3237536e-08 -1.852419e-08 -4.5839525e-08 -329.6008 0 820264 -329.6008 -329.6008 -3.1500762e-09 -5.9980846e-09 -2.0588961e-09 -1.393248e-09 -329.6008 0 Loop time of 0.66782 on 1 procs for 860 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 = -329.600161978 -329.600801346 -329.600801346 Force two-norm initial, final = 0.4105 9.41019e-12 Force max component initial, final = 0.395915 7.45265e-12 Final line search alpha, max atom move = 1 7.45265e-12 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55751 | 0.55751 | 0.55751 | 0.0 | 83.48 Neigh | 0.014114 | 0.014114 | 0.014114 | 0.0 | 2.11 Comm | 0.021328 | 0.021328 | 0.021328 | 0.0 | 3.19 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.02 Modify | 0.00073195 | 0.00073195 | 0.00073195 | 0.0 | 0.11 Other | | 0.074 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14663 ave 14663 max 14663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14663 Ave neighs/atom = 126.405 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 : 820264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 820264 -329.6345 -329.6345 -157.97098 23.641722 -32.814701 -464.73997 -329.6345 0 820300 -329.63582 -329.63582 -24.91857 -18.21645 -14.080237 -42.459023 -329.63582 0 820400 -329.63588 -329.63588 -0.4788178 -1.1533117 -1.9060835 1.6229417 -329.63588 0 820500 -329.63588 -329.63588 1.3810062 1.4122591 1.1155378 1.6152216 -329.63588 0 820600 -329.63588 -329.63588 -0.41536781 -1.0436243 0.3267445 -0.52922367 -329.63588 0 820700 -329.63588 -329.63588 0.016145602 -0.091048154 -0.30197973 0.44146469 -329.63588 0 820800 -329.63588 -329.63588 -2.3039879e-05 -0.00031147296 -0.00033532639 0.00057767971 -329.63588 0 820900 -329.63588 -329.63588 -3.072732e-07 2.5574267e-07 -2.3560548e-06 1.1784925e-06 -329.63588 0 821000 -329.63588 -329.63588 3.4607635e-07 1.5939877e-07 4.9827994e-07 3.8055033e-07 -329.63588 0 821076 -329.63588 -329.63588 -1.068515e-08 -1.2344209e-08 -5.1957537e-09 -1.4515487e-08 -329.63588 0 Loop time of 0.644091 on 1 procs for 812 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 = -329.634504286 -329.635877126 -329.635877126 Force two-norm initial, final = 0.598835 2.53765e-11 Force max component initial, final = 0.577451 1.80363e-11 Final line search alpha, max atom move = 1 1.80363e-11 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53803 | 0.53803 | 0.53803 | 0.0 | 83.53 Neigh | 0.023131 | 0.023131 | 0.023131 | 0.0 | 3.59 Comm | 0.018881 | 0.018881 | 0.018881 | 0.0 | 2.93 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.02 Modify | 0.00072408 | 0.00072408 | 0.00072408 | 0.0 | 0.11 Other | | 0.06319 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14663 ave 14663 max 14663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14663 Ave neighs/atom = 126.405 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 821076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 821076 -329.67921 -329.67921 -199.57618 45.170909 -35.577542 -608.32192 -329.67921 0 821100 -329.68144 -329.68144 93.40196 129.49891 71.988257 78.718717 -329.68144 0 821200 -329.6816 -329.6816 4.575712 2.5090298 6.620214 4.5978923 -329.6816 0 821300 -329.6816 -329.6816 -0.16407822 -0.0025690214 -0.17424533 -0.3154203 -329.6816 0 821400 -329.6816 -329.6816 -0.13921377 -0.20008971 -0.24710814 0.029556557 -329.6816 0 821500 -329.6816 -329.6816 0.094979619 0.080302528 0.0041534701 0.20048286 -329.6816 0 821600 -329.6816 -329.6816 -0.0026658331 -0.0038908768 -0.0027199668 -0.0013866556 -329.6816 0 821700 -329.6816 -329.6816 1.7569831e-05 2.515629e-05 1.3633886e-05 1.3919318e-05 -329.6816 0 821800 -329.6816 -329.6816 1.373965e-06 1.4661712e-06 1.4662339e-06 1.1894898e-06 -329.6816 0 821900 -329.6816 -329.6816 2.0585849e-08 3.5885365e-08 -1.0179235e-07 1.2766453e-07 -329.6816 0 821903 -329.6816 -329.6816 8.2193441e-09 3.6131492e-09 6.9067213e-09 1.4138162e-08 -329.6816 0 Loop time of 0.703882 on 1 procs for 827 steps with 116 atoms 83.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.67921376 -329.681602109 -329.681602109 Force two-norm initial, final = 0.784022 2.62103e-11 Force max component initial, final = 0.755741 1.75653e-11 Final line search alpha, max atom move = 1 1.75653e-11 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59355 | 0.59355 | 0.59355 | 0.0 | 84.33 Neigh | 0.025085 | 0.025085 | 0.025085 | 0.0 | 3.56 Comm | 0.018032 | 0.018032 | 0.018032 | 0.0 | 2.56 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.02 Modify | 0.00067616 | 0.00067616 | 0.00067616 | 0.0 | 0.10 Other | | 0.06638 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14659 ave 14659 max 14659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14659 Ave neighs/atom = 126.371 Neighbor list builds = 75 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 821903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 821903 -329.73406 -329.73406 -245.65475 49.925079 -34.045573 -752.84375 -329.73406 0 822000 -329.73776 -329.73776 -0.10947064 1.828301 2.7416593 -4.8983722 -329.73776 0 822100 -329.73778 -329.73778 0.69724536 1.3116646 -0.57154786 1.3516193 -329.73778 0 822200 -329.73778 -329.73778 0.060616207 0.0035352677 0.070346865 0.10796649 -329.73778 0 822300 -329.73778 -329.73778 -0.010835536 -0.013247088 -0.014353303 -0.0049062177 -329.73778 0 822400 -329.73778 -329.73778 4.1254402e-07 3.3215055e-06 2.895306e-06 -4.9791795e-06 -329.73778 0 822470 -329.73778 -329.73778 3.9444343e-08 3.0645481e-08 4.500576e-08 4.2681787e-08 -329.73778 0 Loop time of 0.512112 on 1 procs for 567 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 = -329.734060008 -329.737780359 -329.737780359 Force two-norm initial, final = 0.968674 1.0486e-10 Force max component initial, final = 0.935107 5.58906e-11 Final line search alpha, max atom move = 1 5.58906e-11 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41096 | 0.41096 | 0.41096 | 0.0 | 80.25 Neigh | 0.036747 | 0.036747 | 0.036747 | 0.0 | 7.18 Comm | 0.014607 | 0.014607 | 0.014607 | 0.0 | 2.85 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.02 Modify | 0.00051832 | 0.00051832 | 0.00051832 | 0.0 | 0.10 Other | | 0.0492 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 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 : 822470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822470 -329.79925 -329.79925 -295.87873 38.903298 -30.968538 -895.57094 -329.79925 0 822500 -329.80439 -329.80439 -32.066981 -6.3064441 -24.787484 -65.107016 -329.80439 0 822600 -329.80462 -329.80462 -0.2240138 -0.11476958 -0.11429316 -0.44297866 -329.80462 0 822700 -329.80462 -329.80462 -0.81191197 -1.3051473 -0.41046478 -0.72012383 -329.80462 0 822800 -329.80462 -329.80462 -0.011754944 0.16998697 0.040715656 -0.24596746 -329.80462 0 822900 -329.80462 -329.80462 0.00046245266 0.0037423449 0.0016541816 -0.0040091685 -329.80462 0 823000 -329.80462 -329.80462 5.4802905e-07 -3.4989889e-06 -4.2774664e-06 9.4205424e-06 -329.80462 0 823033 -329.80462 -329.80462 -7.6404819e-08 8.2034542e-07 -1.2855525e-06 2.3599264e-07 -329.80462 0 Loop time of 1.02914 on 1 procs for 563 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 = -329.799247332 -329.80461957 -329.80461957 Force two-norm initial, final = 1.15003 3.99496e-09 Force max component initial, final = 1.11212 1.59599e-09 Final line search alpha, max atom move = 1 1.59599e-09 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84682 | 0.84682 | 0.84682 | 0.0 | 82.28 Neigh | 0.048313 | 0.048313 | 0.048313 | 0.0 | 4.69 Comm | 0.054033 | 0.054033 | 0.054033 | 0.0 | 5.25 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.00061297 | 0.00061297 | 0.00061297 | 0.0 | 0.06 Other | | 0.07926 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 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 : 823033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 823033 -329.87526 -329.87526 -348.06016 12.886813 -29.906744 -1027.1605 -329.87526 0 823100 -329.88236 -329.88236 -22.47177 -21.016972 -25.028139 -21.370198 -329.88236 0 823200 -329.88252 -329.88252 3.6634674 3.7136166 2.7300681 4.5467176 -329.88252 0 823300 -329.88253 -329.88253 -0.28114735 -1.0139229 0.17093633 -0.00045543281 -329.88253 0 823400 -329.88253 -329.88253 0.11455725 0.66410628 -0.26562182 -0.054812697 -329.88253 0 823500 -329.88253 -329.88253 -0.00023314979 0.0099156448 0.0056395836 -0.016254678 -329.88253 0 823505 -329.88253 -329.88253 0.016807021 0.018845739 0.010726142 0.020849182 -329.88253 0 Loop time of 0.838589 on 1 procs for 472 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 = -329.87526103 -329.882525803 -329.882525803 Force two-norm initial, final = 1.31775 4.35997e-05 Force max component initial, final = 1.27517 2.58869e-05 Final line search alpha, max atom move = 1 2.58869e-05 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64477 | 0.64477 | 0.64477 | 0.0 | 76.89 Neigh | 0.10975 | 0.10975 | 0.10975 | 0.0 | 13.09 Comm | 0.013685 | 0.013685 | 0.013685 | 0.0 | 1.63 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.00046611 | 0.00046611 | 0.00046611 | 0.0 | 0.06 Other | | 0.06982 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 101 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 : 823505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 823505 -329.96239 -329.96239 -394.90455 -22.681011 -30.479639 -1131.553 -329.96239 0 823600 -329.97152 -329.97152 -13.283138 -10.822918 0.79338827 -29.819884 -329.97152 0 823700 -329.97156 -329.97156 -0.021824835 -0.65615091 0.19535363 0.39532278 -329.97156 0 823800 -329.97156 -329.97156 0.32397633 0.21488441 0.21059334 0.54645122 -329.97156 0 823900 -329.97156 -329.97156 0.017321605 0.22283362 0.75999539 -0.9308642 -329.97156 0 824000 -329.97156 -329.97156 -0.072624306 -0.082307862 -0.040962961 -0.094602095 -329.97156 0 824100 -329.97156 -329.97156 -0.029277371 -0.0036523539 -0.048013234 -0.036166525 -329.97156 0 824200 -329.97156 -329.97156 -0.020566675 -0.025904028 -0.035047878 -0.00074811784 -329.97156 0 824300 -329.97156 -329.97156 0.00125586 0.0029331502 0.0035906585 -0.0027562287 -329.97156 0 824311 -329.97156 -329.97156 0.0022445807 0.00078787423 0.0011142834 0.0048315845 -329.97156 0 Loop time of 1.39262 on 1 procs for 806 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 = -329.962389892 -329.971557024 -329.971557024 Force two-norm initial, final = 1.45288 6.24829e-06 Force max component initial, final = 1.4043 5.99713e-06 Final line search alpha, max atom move = 1 5.99713e-06 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1238 | 1.1238 | 1.1238 | 0.0 | 80.70 Neigh | 0.088441 | 0.088441 | 0.088441 | 0.0 | 6.35 Comm | 0.021785 | 0.021785 | 0.021785 | 0.0 | 1.56 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.01 Modify | 0.00085711 | 0.00085711 | 0.00085711 | 0.0 | 0.06 Other | | 0.1575 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 Neighbor list builds = 96 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 824311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 824311 -330.05969 -330.05969 -424.44414 -54.581819 -25.073125 -1193.6775 -330.05969 0 824400 -330.07032 -330.07032 7.3683966 35.429325 -5.607639 -7.7164959 -330.07032 0 824500 -330.07042 -330.07042 -0.35620551 -1.3256979 3.3432539 -3.0861725 -330.07042 0 824600 -330.07042 -330.07042 -0.079297044 -0.38904309 -0.16300755 0.31415951 -330.07042 0 824700 -330.07042 -330.07042 1.5849221 1.6666816 2.0333328 1.0547519 -330.07042 0 824800 -330.07042 -330.07042 -0.22360279 -0.16980248 -0.28738334 -0.21362253 -330.07042 0 824900 -330.07042 -330.07042 0.041117743 -0.057451524 0.099554342 0.081250409 -330.07042 0 825000 -330.07042 -330.07042 -0.074856534 -0.14573429 -0.093603212 0.014767901 -330.07042 0 825100 -330.07042 -330.07042 0.00039780212 -0.033652935 0.022976797 0.011869545 -330.07042 0 825200 -330.07042 -330.07042 -0.0010110603 -0.0012036504 -0.00091852008 -0.00091101055 -330.07042 0 825300 -330.07042 -330.07042 6.9818438e-06 0.00024410004 -0.00013562572 -8.7528794e-05 -330.07042 0 825400 -330.07042 -330.07042 5.5217014e-05 5.4120731e-05 6.6509845e-05 4.5020466e-05 -330.07042 0 825500 -330.07042 -330.07042 5.1382649e-09 6.7635888e-09 9.1005465e-09 -4.4934069e-10 -330.07042 0 825567 -330.07042 -330.07042 3.3779578e-09 2.0430579e-09 1.1518073e-09 6.9390082e-09 -330.07042 0 Loop time of 1.27591 on 1 procs for 1256 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 = -330.05968748 -330.070420048 -330.070420048 Force two-norm initial, final = 1.53587 9.66706e-12 Force max component initial, final = 1.48085 8.60998e-12 Final line search alpha, max atom move = 1 8.60998e-12 Iterations, force evaluations = 1256 2512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0658 | 1.0658 | 1.0658 | 0.0 | 83.53 Neigh | 0.056702 | 0.056702 | 0.056702 | 0.0 | 4.44 Comm | 0.036625 | 0.036625 | 0.036625 | 0.0 | 2.87 Output | 0.00024033 | 0.00024033 | 0.00024033 | 0.0 | 0.02 Modify | 0.001492 | 0.001492 | 0.001492 | 0.0 | 0.12 Other | | 0.1151 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 Neighbor list builds = 124 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 825567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825567 -330.16384 -330.16384 -428.56929 -74.750166 -4.5622424 -1206.3955 -330.16384 0 825600 -330.17515 -330.17515 111.92516 115.20986 160.62356 59.942059 -330.17515 0 825700 -330.17547 -330.17547 2.5703322 2.3852998 9.3723955 -4.0466988 -330.17547 0 825800 -330.17548 -330.17548 0.10814544 -0.13984756 0.25788824 0.20639564 -330.17548 0 825900 -330.17548 -330.17548 0.11658605 0.13201977 0.14296664 0.074771754 -330.17548 0 826000 -330.17548 -330.17548 0.2263355 0.29697921 0.34585852 0.036168768 -330.17548 0 826100 -330.17548 -330.17548 -0.013931901 -0.032599762 -0.018038532 0.0088425926 -330.17548 0 826200 -330.17548 -330.17548 -0.0050570874 0.018877587 -0.0019455884 -0.032103261 -330.17548 0 826300 -330.17548 -330.17548 -0.0029889007 -0.00042266422 -0.0054373847 -0.0031066533 -330.17548 0 826400 -330.17548 -330.17548 -3.8872069e-06 5.0041636e-06 -7.3704599e-06 -9.2953244e-06 -330.17548 0 826500 -330.17548 -330.17548 -2.5574588e-08 -7.4651466e-08 9.9795512e-09 -1.2051848e-08 -330.17548 0 826600 -330.17548 -330.17548 2.9072446e-09 5.4395563e-09 7.8600506e-09 -4.5778732e-09 -330.17548 0 826619 -330.17548 -330.17548 -2.6141246e-09 -3.4686019e-09 -2.3069605e-09 -2.0668114e-09 -330.17548 0 Loop time of 0.894114 on 1 procs for 1052 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 = -330.163838686 -330.175479844 -330.175479844 Force two-norm initial, final = 1.5558 6.2492e-12 Force max component initial, final = 1.49605 4.29894e-12 Final line search alpha, max atom move = 1 4.29894e-12 Iterations, force evaluations = 1052 2104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74213 | 0.74213 | 0.74213 | 0.0 | 83.00 Neigh | 0.041493 | 0.041493 | 0.041493 | 0.0 | 4.64 Comm | 0.027048 | 0.027048 | 0.027048 | 0.0 | 3.03 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.02 Modify | 0.0010467 | 0.0010467 | 0.0010467 | 0.0 | 0.12 Other | | 0.08218 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 826619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 826619 -330.26895 -330.26895 -410.47982 -94.731372 29.948923 -1166.657 -330.26895 0 826700 -330.28056 -330.28056 5.1662165 -32.121637 6.7826268 40.83766 -330.28056 0 826800 -330.28062 -330.28062 4.0785251 6.8432179 3.3261915 2.066166 -330.28062 0 826900 -330.28062 -330.28062 -0.44445181 0.4087676 -0.066108125 -1.6760149 -330.28062 0 827000 -330.28062 -330.28062 -0.073361032 0.27536669 -0.17870106 -0.31674872 -330.28062 0 827100 -330.28062 -330.28062 -0.00043028417 0.0013151359 -0.0054336893 0.0028277009 -330.28062 0 827133 -330.28062 -330.28062 -0.0021969122 -0.0041699754 -0.023998026 0.021577265 -330.28062 0 Loop time of 0.54682 on 1 procs for 514 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 = -330.268953288 -330.280623705 -330.280623705 Force two-norm initial, final = 1.50931 4.23594e-05 Force max component initial, final = 1.44624 2.97369e-05 Final line search alpha, max atom move = 1 2.97369e-05 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44686 | 0.44686 | 0.44686 | 0.0 | 81.72 Neigh | 0.037997 | 0.037997 | 0.037997 | 0.0 | 6.95 Comm | 0.020079 | 0.020079 | 0.020079 | 0.0 | 3.67 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00051236 | 0.00051236 | 0.00051236 | 0.0 | 0.09 Other | | 0.04125 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14788 ave 14788 max 14788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14788 Ave neighs/atom = 127.483 Neighbor list builds = 95 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 827133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 827133 -330.36743 -330.36743 -374.47586 -128.8849 69.932322 -1064.475 -330.36743 0 827200 -330.37789 -330.37789 -7.359489 -5.3810596 -16.682483 -0.014923959 -330.37789 0 827300 -330.37801 -330.37801 -3.989643 -3.0037764 0.21053567 -9.1756883 -330.37801 0 827400 -330.37801 -330.37801 1.7842527 1.8619048 1.7088503 1.782003 -330.37801 0 827500 -330.37801 -330.37801 -0.51333584 -0.43370324 -0.73235092 -0.37395336 -330.37801 0 827600 -330.37801 -330.37801 -0.00018521028 -8.6574213e-05 0.0028587972 -0.0033278539 -330.37801 0 827700 -330.37801 -330.37801 3.2584191e-05 -0.0013357069 -0.00010517831 0.0015386377 -330.37801 0 827800 -330.37801 -330.37801 -1.0598219e-06 1.6843758e-06 1.4037041e-05 -1.8900882e-05 -330.37801 0 827900 -330.37801 -330.37801 8.274022e-07 1.0011953e-06 6.4029836e-07 8.4071295e-07 -330.37801 0 828000 -330.37801 -330.37801 -1.2338857e-08 -1.2246028e-08 -7.5600802e-09 -1.7210464e-08 -330.37801 0 828071 -330.37801 -330.37801 -5.8427218e-09 2.9016003e-09 -2.1670467e-09 -1.8262719e-08 -330.37801 0 Loop time of 0.750933 on 1 procs for 938 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.36742741 -330.378013712 -330.378013712 Force two-norm initial, final = 1.38655 2.32794e-11 Force max component initial, final = 1.31912 2.26387e-11 Final line search alpha, max atom move = 1 2.26387e-11 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62492 | 0.62492 | 0.62492 | 0.0 | 83.22 Neigh | 0.030371 | 0.030371 | 0.030371 | 0.0 | 4.04 Comm | 0.022971 | 0.022971 | 0.022971 | 0.0 | 3.06 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.00090456 | 0.00090456 | 0.00090456 | 0.0 | 0.12 Other | | 0.07161 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 79 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 828071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 828071 -330.45098 -330.45098 -312.11649 -169.94468 110.6704 -877.07518 -330.45098 0 828100 -330.45854 -330.45854 -130.86988 -88.442659 -109.41527 -194.75171 -330.45854 0 828200 -330.45907 -330.45907 -0.24870301 -0.51336652 1.14481 -1.3775525 -330.45907 0 828300 -330.45909 -330.45909 1.9048752 1.5995901 0.32551963 3.7895158 -330.45909 0 828400 -330.45909 -330.45909 0.062852569 -0.58059411 0.52180033 0.24735148 -330.45909 0 828500 -330.45909 -330.45909 -0.007550102 0.030768337 -0.058816531 0.005397889 -330.45909 0 828600 -330.45909 -330.45909 0.055655358 0.05198952 0.084044864 0.030931692 -330.45909 0 828700 -330.45909 -330.45909 -0.00030541486 0.0011743406 0.0042722662 -0.0063628513 -330.45909 0 828800 -330.45909 -330.45909 -6.7972752e-06 -4.781656e-06 -1.4223905e-05 -1.3862645e-06 -330.45909 0 828900 -330.45909 -330.45909 -1.9172175e-08 2.7223912e-08 6.1829356e-09 -9.0923372e-08 -330.45909 0 828915 -330.45909 -330.45909 2.5900148e-07 4.8582179e-07 4.2083261e-07 -1.2964995e-07 -330.45909 0 Loop time of 0.717787 on 1 procs for 844 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.45098361 -330.459088923 -330.459088923 Force two-norm initial, final = 1.16196 8.17533e-10 Force max component initial, final = 1.08656 6.01654e-10 Final line search alpha, max atom move = 1 6.01654e-10 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58542 | 0.58542 | 0.58542 | 0.0 | 81.56 Neigh | 0.04019 | 0.04019 | 0.04019 | 0.0 | 5.60 Comm | 0.022785 | 0.022785 | 0.022785 | 0.0 | 3.17 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00089312 | 0.00089312 | 0.00089312 | 0.0 | 0.12 Other | | 0.06833 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 106 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 828915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 828915 -330.51199 -330.51199 -207.60239 -190.81612 151.01308 -583.00413 -330.51199 0 829000 -330.51619 -330.51619 12.310414 28.169733 8.7921822 -0.030673929 -330.51619 0 829100 -330.51625 -330.51625 -4.6975954 -6.0696355 -4.3084934 -3.7146572 -330.51625 0 829200 -330.51625 -330.51625 0.2037084 1.6988391 -0.35830694 -0.72940693 -330.51625 0 829300 -330.51625 -330.51625 -0.56298117 -0.74984908 -0.68272275 -0.25637169 -330.51625 0 829400 -330.51625 -330.51625 0.027514853 0.030712406 -0.070770594 0.12260275 -330.51625 0 829500 -330.51625 -330.51625 0.0043251009 0.056064983 -0.058131575 0.015041894 -330.51625 0 829600 -330.51625 -330.51625 0.0051067521 -0.0022058589 -0.0034001026 0.020926218 -330.51625 0 829700 -330.51625 -330.51625 -5.574357e-06 1.2412362e-05 -0.00016839079 0.00013925536 -330.51625 0 829787 -330.51625 -330.51625 1.2194639e-08 2.4853478e-08 1.0450053e-08 1.2803861e-09 -330.51625 0 Loop time of 0.784045 on 1 procs for 872 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 = -330.511986839 -330.516249566 -330.516249566 Force two-norm initial, final = 0.813943 1.67445e-10 Force max component initial, final = 0.722065 4.61932e-11 Final line search alpha, max atom move = 1 4.61932e-11 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63477 | 0.63477 | 0.63477 | 0.0 | 80.96 Neigh | 0.041325 | 0.041325 | 0.041325 | 0.0 | 5.27 Comm | 0.02278 | 0.02278 | 0.02278 | 0.0 | 2.91 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.02 Modify | 0.00083709 | 0.00083709 | 0.00083709 | 0.0 | 0.11 Other | | 0.08418 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 829787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829787 -330.54586 -330.54586 -82.95015 -186.52454 187.12492 -249.45083 -330.54586 0 829800 -330.54666 -330.54666 -79.167093 -48.375941 -84.536858 -104.58848 -330.54666 0 829900 -330.54679 -330.54679 5.5551659 5.7724774 5.3469876 5.5460328 -330.54679 0 830000 -330.54681 -330.54681 -0.06936204 1.7330376 -1.6096249 -0.3314988 -330.54681 0 830100 -330.54681 -330.54681 2.5221678 4.1450025 2.3814505 1.0400505 -330.54681 0 830200 -330.54681 -330.54681 0.15088843 0.074483381 0.24121435 0.13696755 -330.54681 0 830300 -330.54681 -330.54681 -0.0016583404 -0.001200449 0.0046759278 -0.0084504999 -330.54681 0 830379 -330.54681 -330.54681 0.00066039047 -0.0016402275 0.0011456405 0.0024757584 -330.54681 0 Loop time of 0.503463 on 1 procs for 592 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 = -330.545856224 -330.546814237 -330.546814237 Force two-norm initial, final = 0.461548 4.33132e-06 Force max component initial, final = 0.308891 3.06607e-06 Final line search alpha, max atom move = 1 3.06607e-06 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4012 | 0.4012 | 0.4012 | 0.0 | 79.69 Neigh | 0.040193 | 0.040193 | 0.040193 | 0.0 | 7.98 Comm | 0.016085 | 0.016085 | 0.016085 | 0.0 | 3.19 Output | 0.00010347 | 0.00010347 | 0.00010347 | 0.0 | 0.02 Modify | 0.0005393 | 0.0005393 | 0.0005393 | 0.0 | 0.11 Other | | 0.04534 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 830379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830379 -330.5536 -330.5536 -10.843005 -204.17425 210.95277 -39.307526 -330.5536 0 830400 -330.55371 -330.55371 1.9577151 2.1416589 2.2093863 1.5221 -330.55371 0 830500 -330.55372 -330.55372 0.039180638 -1.0795069 0.37060975 0.82643911 -330.55372 0 830600 -330.55372 -330.55372 0.519889 -0.1014835 0.80311508 0.85803542 -330.55372 0 830700 -330.55372 -330.55372 -0.030674309 0.053382171 -0.44087472 0.29546963 -330.55372 0 830800 -330.55372 -330.55372 -0.00079295651 0.18227708 -0.05369117 -0.13096478 -330.55372 0 830900 -330.55372 -330.55372 -4.505388e-06 -7.8585592e-05 3.5829279e-05 2.9240148e-05 -330.55372 0 831000 -330.55372 -330.55372 1.8307338e-05 1.3252042e-05 1.8277529e-05 2.3392442e-05 -330.55372 0 831100 -330.55372 -330.55372 7.7603622e-08 1.7764196e-07 1.2053092e-07 -6.5362009e-08 -330.55372 0 831152 -330.55372 -330.55372 -7.5279774e-10 2.8006688e-09 -5.3583523e-09 2.9929027e-10 -330.55372 0 Loop time of 0.610434 on 1 procs for 773 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.5536018 -330.553717866 -330.553717866 Force two-norm initial, final = 0.367461 1.26844e-11 Force max component initial, final = 0.261198 6.63256e-12 Final line search alpha, max atom move = 1 6.63256e-12 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5224 | 0.5224 | 0.5224 | 0.0 | 85.58 Neigh | 0.0087602 | 0.0087602 | 0.0087602 | 0.0 | 1.44 Comm | 0.018046 | 0.018046 | 0.018046 | 0.0 | 2.96 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.00075364 | 0.00075364 | 0.00075364 | 0.0 | 0.12 Other | | 0.06033 | | | 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: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 831152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 831152 -330.54088 -330.54088 27.057578 -227.49777 220.44973 88.220782 -330.54088 0 831200 -330.54107 -330.54107 -2.9435599 -4.076632 -4.7538065 -0.00024101582 -330.54107 0 831300 -330.54107 -330.54107 0.27252894 0.47925418 0.16400627 0.17432639 -330.54107 0 831400 -330.54107 -330.54107 -0.00063665508 -0.0084288015 -0.0029889737 0.00950781 -330.54107 0 831500 -330.54107 -330.54107 0.00096830948 0.00087512052 0.0011191457 0.00091066227 -330.54107 0 831600 -330.54107 -330.54107 -4.6195816e-07 -5.8950027e-07 -2.3878199e-07 -5.5759222e-07 -330.54107 0 831688 -330.54107 -330.54107 5.307294e-11 -3.0370353e-09 -2.0010749e-09 5.197329e-09 -330.54107 0 Loop time of 0.482152 on 1 procs for 536 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 = -330.540877942 -330.541073327 -330.541073327 Force two-norm initial, final = 0.408924 8.28838e-12 Force max component initial, final = 0.28168 6.43487e-12 Final line search alpha, max atom move = 1 6.43487e-12 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4185 | 0.4185 | 0.4185 | 0.0 | 86.80 Neigh | 0.009598 | 0.009598 | 0.009598 | 0.0 | 1.99 Comm | 0.012655 | 0.012655 | 0.012655 | 0.0 | 2.62 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00051498 | 0.00051498 | 0.00051498 | 0.0 | 0.11 Other | | 0.04079 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 831688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 831688 -330.51358 -330.51358 71.893256 -231.213 228.90211 217.99066 -330.51358 0 831700 -330.51414 -330.51414 -28.247248 38.601641 -70.877852 -52.465534 -330.51414 0 831800 -330.51421 -330.51421 1.2968084 0.43022219 1.9463844 1.5138187 -330.51421 0 831900 -330.51421 -330.51421 -0.25596315 -0.4427521 -0.57642678 0.25128943 -330.51421 0 832000 -330.51421 -330.51421 0.23173911 0.46423317 0.029943529 0.20104064 -330.51421 0 832100 -330.51421 -330.51421 0.10131802 0.10246255 0.083469741 0.11802176 -330.51421 0 832200 -330.51421 -330.51421 0.00079380142 0.005999995 -0.0050041711 0.0013855804 -330.51421 0 832300 -330.51421 -330.51421 0.00083600896 0.00087874502 0.00077480426 0.00085447759 -330.51421 0 832400 -330.51421 -330.51421 1.918419e-06 -2.0083497e-05 -1.0605703e-06 2.6899324e-05 -330.51421 0 832500 -330.51421 -330.51421 -3.0644037e-07 1.9229193e-07 -8.0567651e-07 -3.0593652e-07 -330.51421 0 832559 -330.51421 -330.51421 2.5963842e-09 6.667846e-10 2.2937076e-09 4.8286603e-09 -330.51421 0 Loop time of 0.689606 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 = -330.513581049 -330.514213609 -330.514213609 Force two-norm initial, final = 0.49278 6.99407e-12 Force max component initial, final = 0.286287 5.97825e-12 Final line search alpha, max atom move = 1 5.97825e-12 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58339 | 0.58339 | 0.58339 | 0.0 | 84.60 Neigh | 0.018062 | 0.018062 | 0.018062 | 0.0 | 2.62 Comm | 0.020731 | 0.020731 | 0.020731 | 0.0 | 3.01 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.03 Modify | 0.00084686 | 0.00084686 | 0.00084686 | 0.0 | 0.12 Other | | 0.06639 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 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 : 832559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 832559 -330.47786 -330.47786 102.91774 -218.33168 222.82721 304.2577 -330.47786 0 832600 -330.47885 -330.47885 16.380011 11.123069 -4.3312162 42.34818 -330.47885 0 832700 -330.47889 -330.47889 0.27163324 -0.13031367 0.50150173 0.44371167 -330.47889 0 832800 -330.47889 -330.47889 -0.12478121 0.16639019 -0.20144009 -0.33929374 -330.47889 0 832900 -330.47889 -330.47889 -0.086119901 -0.21492004 0.15723021 -0.20066987 -330.47889 0 833000 -330.47889 -330.47889 -0.0080661858 8.9167276e-05 -0.012343621 -0.011944104 -330.47889 0 833100 -330.47889 -330.47889 -0.006275327 0.011653109 -0.019278295 -0.011200794 -330.47889 0 833200 -330.47889 -330.47889 -0.0018788741 -0.0012028711 -0.0024175188 -0.0020162323 -330.47889 0 833300 -330.47889 -330.47889 0.0021273435 0.0024346976 -0.00053243702 0.00447977 -330.47889 0 833400 -330.47889 -330.47889 -1.0076615e-08 -3.0531524e-07 -5.4985956e-08 3.3007135e-07 -330.47889 0 833482 -330.47889 -330.47889 -3.147907e-09 -4.868853e-08 -1.120217e-09 4.0365026e-08 -330.47889 0 Loop time of 0.718076 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 = -330.477855184 -330.478889942 -330.478889942 Force two-norm initial, final = 0.55282 7.90781e-11 Force max component initial, final = 0.376753 6.03133e-11 Final line search alpha, max atom move = 1 6.03133e-11 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61435 | 0.61435 | 0.61435 | 0.0 | 85.56 Neigh | 0.0115 | 0.0115 | 0.0115 | 0.0 | 1.60 Comm | 0.021532 | 0.021532 | 0.021532 | 0.0 | 3.00 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.00090647 | 0.00090647 | 0.00090647 | 0.0 | 0.13 Other | | 0.06962 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 833482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833482 -330.43952 -330.43952 112.29609 -186.44108 197.93213 325.39721 -330.43952 0 833500 -330.44054 -330.44054 -2.0546386 -10.059302 -0.0075620534 3.9029485 -330.44054 0 833600 -330.44062 -330.44062 -0.26300989 -0.43839027 0.023395768 -0.37403518 -330.44062 0 833700 -330.44062 -330.44062 -0.18548923 -0.24055754 -0.15541992 -0.16049024 -330.44062 0 833800 -330.44062 -330.44062 -0.009063021 0.063228265 -0.091627154 0.0012098261 -330.44062 0 833900 -330.44062 -330.44062 1.9415209e-05 0.0015986154 -0.00081973804 -0.00072063173 -330.44062 0 834000 -330.44062 -330.44062 1.1809701e-05 9.6972486e-06 1.0542046e-05 1.5189809e-05 -330.44062 0 834100 -330.44062 -330.44062 -8.0750105e-07 -2.0108672e-06 -9.960948e-08 -3.1202652e-07 -330.44062 0 834200 -330.44062 -330.44062 8.4758861e-09 1.203365e-08 6.0055465e-09 7.3884618e-09 -330.44062 0 834223 -330.44062 -330.44062 -1.4697261e-09 -2.0575407e-09 -2.4062706e-09 5.4632958e-11 -330.44062 0 Loop time of 0.617751 on 1 procs for 741 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 = -330.43952142 -330.440624604 -330.440624604 Force two-norm initial, final = 0.540512 5.80005e-12 Force max component initial, final = 0.402961 2.97966e-12 Final line search alpha, max atom move = 1 2.97966e-12 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52141 | 0.52141 | 0.52141 | 0.0 | 84.41 Neigh | 0.01835 | 0.01835 | 0.01835 | 0.0 | 2.97 Comm | 0.018231 | 0.018231 | 0.018231 | 0.0 | 2.95 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.03 Modify | 0.0007751 | 0.0007751 | 0.0007751 | 0.0 | 0.13 Other | | 0.0588 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14798 ave 14798 max 14798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14798 Ave neighs/atom = 127.569 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 : 834223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834223 -330.40338 -330.40338 109.64248 -128.16794 161.16427 295.9311 -330.40338 0 834300 -330.40427 -330.40427 -3.8067344 1.7092705 -8.49565 -4.6338237 -330.40427 0 834400 -330.40427 -330.40427 -0.67119608 -1.0141767 -0.37474267 -0.62466884 -330.40427 0 834500 -330.40427 -330.40427 -0.17741609 -0.3635389 0.038121191 -0.20683055 -330.40427 0 834600 -330.40427 -330.40427 0.01649632 -0.037686965 0.013057968 0.074117958 -330.40427 0 834700 -330.40427 -330.40427 0.0015593861 0.0092948244 0.0042255377 -0.0088422038 -330.40427 0 834800 -330.40427 -330.40427 1.4270836e-05 -0.00025984906 0.00023296318 6.969839e-05 -330.40427 0 834900 -330.40427 -330.40427 2.5851383e-07 5.6338778e-06 -8.0555888e-06 3.1972525e-06 -330.40427 0 835000 -330.40427 -330.40427 1.330819e-07 3.2627202e-07 -1.3995352e-07 2.1292719e-07 -330.40427 0 835059 -330.40427 -330.40427 -1.9429448e-09 1.0063759e-09 -1.1841325e-09 -5.6510779e-09 -330.40427 0 Loop time of 0.784807 on 1 procs for 836 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 = -330.403378925 -330.404271377 -330.404271377 Force two-norm initial, final = 0.461641 2.10599e-11 Force max component initial, final = 0.366501 6.99806e-12 Final line search alpha, max atom move = 1 6.99806e-12 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66643 | 0.66643 | 0.66643 | 0.0 | 84.92 Neigh | 0.020395 | 0.020395 | 0.020395 | 0.0 | 2.60 Comm | 0.02071 | 0.02071 | 0.02071 | 0.0 | 2.64 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.00084496 | 0.00084496 | 0.00084496 | 0.0 | 0.11 Other | | 0.07625 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 44 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 835059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 835059 -330.37342 -330.37342 101.60318 -47.965376 118.75219 234.02272 -330.37342 0 835100 -330.37398 -330.37398 0.45132629 -1.3112136 2.4421547 0.22303775 -330.37398 0 835200 -330.37399 -330.37399 0.10943145 0.68863078 0.068304534 -0.42864096 -330.37399 0 835300 -330.37399 -330.37399 0.051280669 -0.13677474 -0.047088988 0.33770574 -330.37399 0 835400 -330.37399 -330.37399 -0.010750167 0.076950843 -0.13452771 0.025326366 -330.37399 0 835500 -330.37399 -330.37399 0.00027547595 0.00019459809 -0.002142513 0.0027743428 -330.37399 0 835600 -330.37399 -330.37399 0.00010327335 0.00022996796 -0.00017256403 0.00025241612 -330.37399 0 835700 -330.37399 -330.37399 4.9907406e-06 6.2351008e-06 3.3658717e-06 5.3712492e-06 -330.37399 0 835800 -330.37399 -330.37399 -1.7937631e-08 2.3276079e-09 -1.7657403e-07 1.2043353e-07 -330.37399 0 835893 -330.37399 -330.37399 4.977291e-08 5.7008117e-09 5.9069126e-08 8.4548793e-08 -330.37399 0 Loop time of 0.699217 on 1 procs for 834 steps with 116 atoms 88.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.373420726 -330.373990445 -330.373990445 Force two-norm initial, final = 0.343804 1.28151e-10 Force max component initial, final = 0.289854 1.04716e-10 Final line search alpha, max atom move = 1 1.04716e-10 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60795 | 0.60795 | 0.60795 | 0.0 | 86.95 Neigh | 0.013299 | 0.013299 | 0.013299 | 0.0 | 1.90 Comm | 0.01828 | 0.01828 | 0.01828 | 0.0 | 2.61 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.02 Modify | 0.00077248 | 0.00077248 | 0.00077248 | 0.0 | 0.11 Other | | 0.05877 | | | 8.41 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: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 835893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 835893 -330.35275 -330.35275 76.511029 13.007669 71.25974 145.26568 -330.35275 0 835900 -330.35293 -330.35293 -4.5947667 3.5047468 2.1286933 -19.41774 -330.35293 0 836000 -330.35299 -330.35299 0.045756383 0.020530431 0.053830755 0.062907963 -330.35299 0 836100 -330.35299 -330.35299 0.71946134 1.2055403 0.37930971 0.57353406 -330.35299 0 836200 -330.35299 -330.35299 0.201883 -0.09710742 0.43814256 0.26461385 -330.35299 0 836300 -330.35299 -330.35299 -0.0050325439 -0.01267243 -0.0018809297 -0.00054427228 -330.35299 0 836400 -330.35299 -330.35299 -0.037681623 -0.044162861 -0.042487579 -0.026394428 -330.35299 0 836500 -330.35299 -330.35299 -0.011287878 -0.008083284 -0.008746982 -0.017033367 -330.35299 0 836600 -330.35299 -330.35299 -6.8382202e-05 0.0012631586 0.0018556494 -0.0033239547 -330.35299 0 836700 -330.35299 -330.35299 -6.5136836e-09 -1.6560242e-06 -1.5691063e-06 3.2055894e-06 -330.35299 0 836768 -330.35299 -330.35299 -3.2027345e-09 -1.7990768e-09 5.8123416e-09 -1.3621468e-08 -330.35299 0 Loop time of 0.628838 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 = -330.352746731 -330.352994192 -330.352994192 Force two-norm initial, final = 0.210829 2.17261e-11 Force max component initial, final = 0.179937 1.68726e-11 Final line search alpha, max atom move = 1 1.68726e-11 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53945 | 0.53945 | 0.53945 | 0.0 | 85.78 Neigh | 0.010279 | 0.010279 | 0.010279 | 0.0 | 1.63 Comm | 0.018593 | 0.018593 | 0.018593 | 0.0 | 2.96 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.0007441 | 0.0007441 | 0.0007441 | 0.0 | 0.12 Other | | 0.05963 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 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 : 836768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836768 -330.34301 -330.34301 21.150499 13.095262 17.96932 32.386916 -330.34301 0 836800 -330.34304 -330.34304 -0.073534355 -3.0468043 0.96884419 1.857357 -330.34304 0 836900 -330.34304 -330.34304 -0.069454532 0.014551796 -0.030012467 -0.19290292 -330.34304 0 837000 -330.34304 -330.34304 -0.0021388825 -0.0084497266 0.0044542636 -0.0024211845 -330.34304 0 837100 -330.34304 -330.34304 0.0010879232 0.0049486488 -0.0010526565 -0.00063222285 -330.34304 0 837200 -330.34304 -330.34304 5.078255e-07 4.0226089e-07 4.5916997e-07 6.6204565e-07 -330.34304 0 837223 -330.34304 -330.34304 6.7580955e-08 5.5437593e-08 7.7581312e-08 6.9723962e-08 -330.34304 0 Loop time of 0.32656 on 1 procs for 455 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.34300783 -330.343043636 -330.343043636 Force two-norm initial, final = 0.0547361 2.16547e-10 Force max component initial, final = 0.0401194 9.61064e-11 Final line search alpha, max atom move = 1 9.61064e-11 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2775 | 0.2775 | 0.2775 | 0.0 | 84.98 Neigh | 0.0082521 | 0.0082521 | 0.0082521 | 0.0 | 2.53 Comm | 0.0097818 | 0.0097818 | 0.0097818 | 0.0 | 3.00 Output | 8.4639e-05 | 8.4639e-05 | 8.4639e-05 | 0.0 | 0.03 Modify | 0.00041652 | 0.00041652 | 0.00041652 | 0.0 | 0.13 Other | | 0.03052 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 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 : 837223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 837223 -330.34459 -330.34459 -50.737804 -24.71087 -37.52412 -89.978421 -330.34459 0 837300 -330.34464 -330.34464 0.26423594 3.7206466 -2.3147783 -0.61316049 -330.34464 0 837400 -330.34465 -330.34465 -0.31542055 -0.40381295 -0.21343271 -0.32901597 -330.34465 0 837500 -330.34465 -330.34465 -0.0098465564 0.0014952313 0.0030774755 -0.034112376 -330.34465 0 837600 -330.34465 -330.34465 0.00097622975 0.0021334117 6.5782672e-05 0.00072949484 -330.34465 0 837651 -330.34465 -330.34465 2.4379996e-07 5.6686462e-07 5.9102211e-07 -4.2648685e-07 -330.34465 0 Loop time of 0.326326 on 1 procs for 428 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 = -330.344587345 -330.344645827 -330.344645827 Force two-norm initial, final = 0.127259 2.45215e-09 Force max component initial, final = 0.111463 7.32105e-10 Final line search alpha, max atom move = 1 7.32105e-10 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27329 | 0.27329 | 0.27329 | 0.0 | 83.75 Neigh | 0.012114 | 0.012114 | 0.012114 | 0.0 | 3.71 Comm | 0.010096 | 0.010096 | 0.010096 | 0.0 | 3.09 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.00037861 | 0.00037861 | 0.00037861 | 0.0 | 0.12 Other | | 0.03037 | | | 9.31 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: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 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 : 837651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 837651 -330.35724 -330.35724 -108.53336 -34.569422 -89.299059 -201.7316 -330.35724 0 837700 -330.35754 -330.35754 2.5459438 3.1187155 3.080863 1.438253 -330.35754 0 837800 -330.35756 -330.35756 0.88754375 0.64311497 0.7787707 1.2407456 -330.35756 0 837900 -330.35756 -330.35756 -0.041175542 -0.12277041 -0.24384334 0.24308713 -330.35756 0 838000 -330.35756 -330.35756 0.41532595 0.29188853 0.76329751 0.1907918 -330.35756 0 838100 -330.35756 -330.35756 0.00021426608 0.002627276 0.0015005451 -0.0034850229 -330.35756 0 838150 -330.35756 -330.35756 5.2168734e-06 1.3475061e-05 4.816164e-06 -2.640605e-06 -330.35756 0 Loop time of 0.355058 on 1 procs for 499 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 = -330.357237669 -330.357556799 -330.357556799 Force two-norm initial, final = 0.283844 1.86856e-07 Force max component initial, final = 0.249889 4.29474e-08 Final line search alpha, max atom move = 1 4.29474e-08 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29529 | 0.29529 | 0.29529 | 0.0 | 83.17 Neigh | 0.015949 | 0.015949 | 0.015949 | 0.0 | 4.49 Comm | 0.01095 | 0.01095 | 0.01095 | 0.0 | 3.08 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.02 Modify | 0.00042558 | 0.00042558 | 0.00042558 | 0.0 | 0.12 Other | | 0.03236 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 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 : 838150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 838150 -330.37973 -330.37973 -137.31656 14.370292 -134.33221 -291.98774 -330.37973 0 838200 -330.38041 -330.38041 -38.091908 -43.541649 -32.19344 -38.540637 -330.38041 0 838300 -330.38044 -330.38044 0.76216887 -0.28603695 2.3868731 0.18567048 -330.38044 0 838400 -330.38044 -330.38044 0.66609612 1.3839864 0.45982948 0.15447251 -330.38044 0 838500 -330.38044 -330.38044 0.43805482 -0.047032177 0.278813 1.0823836 -330.38044 0 838600 -330.38044 -330.38044 0.00058330427 0.0036176384 -0.0020064205 0.00013869485 -330.38044 0 838700 -330.38044 -330.38044 2.48698e-05 3.5937874e-05 0.00020474155 -0.00016607002 -330.38044 0 838800 -330.38044 -330.38044 1.152327e-06 4.9090784e-06 -2.2808582e-06 8.2876081e-07 -330.38044 0 838900 -330.38044 -330.38044 -4.3548609e-09 -2.620123e-08 1.7289968e-08 -4.1533209e-09 -330.38044 0 838910 -330.38044 -330.38044 -3.9583952e-09 -5.1543401e-09 -4.5485661e-09 -2.1722795e-09 -330.38044 0 Loop time of 0.562488 on 1 procs for 760 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.37973326 -330.380436822 -330.380436822 Force two-norm initial, final = 0.409488 1.14683e-11 Force max component initial, final = 0.361656 6.38295e-12 Final line search alpha, max atom move = 1 6.38295e-12 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4727 | 0.4727 | 0.4727 | 0.0 | 84.04 Neigh | 0.018523 | 0.018523 | 0.018523 | 0.0 | 3.29 Comm | 0.017328 | 0.017328 | 0.017328 | 0.0 | 3.08 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.03 Modify | 0.00072002 | 0.00072002 | 0.00072002 | 0.0 | 0.13 Other | | 0.05306 | | | 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: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 838910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 838910 -330.40953 -330.40953 -149.70826 87.230988 -174.24839 -362.10738 -330.40953 0 839000 -330.41064 -330.41064 5.0505633 4.1876275 10.643633 0.32042973 -330.41064 0 839100 -330.41065 -330.41065 -0.02793369 -0.024957039 0.011257751 -0.070101781 -330.41065 0 839200 -330.41065 -330.41065 -0.0026210443 -0.037881028 0.00085782025 0.029160075 -330.41065 0 839300 -330.41065 -330.41065 0.0091797732 0.0094763232 0.010621341 0.0074416556 -330.41065 0 839400 -330.41065 -330.41065 -0.00013999197 -0.00056055291 -0.00098659105 0.0011271681 -330.41065 0 839500 -330.41065 -330.41065 -2.6824939e-07 -6.2578166e-06 1.7186994e-05 -1.1733926e-05 -330.41065 0 839571 -330.41065 -330.41065 6.9036119e-06 1.8203534e-05 1.1613684e-05 -9.1063831e-06 -330.41065 0 Loop time of 0.486327 on 1 procs for 661 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.409530314 -330.41065237 -330.41065237 Force two-norm initial, final = 0.522355 2.92487e-08 Force max component initial, final = 0.448451 2.25374e-08 Final line search alpha, max atom move = 1 2.25374e-08 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4059 | 0.4059 | 0.4059 | 0.0 | 83.46 Neigh | 0.019802 | 0.019802 | 0.019802 | 0.0 | 4.07 Comm | 0.014838 | 0.014838 | 0.014838 | 0.0 | 3.05 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.02 Modify | 0.00061846 | 0.00061846 | 0.00061846 | 0.0 | 0.13 Other | | 0.04506 | | | 9.27 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: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 839571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839571 -330.44327 -330.44327 -159.04771 142.00252 -210.29737 -408.84828 -330.44327 0 839600 -330.4446 -330.4446 8.5100685 23.506599 20.733437 -18.70983 -330.4446 0 839700 -330.44475 -330.44475 4.7708349 2.3385271 1.6299628 10.344015 -330.44475 0 839800 -330.44475 -330.44475 0.87420097 1.2854536 1.2503224 0.086826822 -330.44475 0 839900 -330.44475 -330.44475 0.42474279 -0.079615439 0.29590099 1.0579428 -330.44475 0 840000 -330.44475 -330.44475 0.21780294 0.58478773 -0.077858187 0.14647929 -330.44475 0 840100 -330.44475 -330.44475 0.094682823 0.10672494 0.085707214 0.091616317 -330.44475 0 840200 -330.44475 -330.44475 0.06026028 0.082129634 0.0389104 0.059740805 -330.44475 0 840300 -330.44475 -330.44475 -0.010674713 -0.025720789 0.00049929321 -0.0068026421 -330.44475 0 840400 -330.44475 -330.44475 -0.00049508203 0.0026337388 -0.004521843 0.00040285806 -330.44475 0 840500 -330.44475 -330.44475 -1.9293712e-06 1.6138908e-06 2.1223424e-05 -2.8625429e-05 -330.44475 0 840600 -330.44475 -330.44475 -5.7263149e-08 -7.5714765e-08 -6.2706823e-08 -3.3367857e-08 -330.44475 0 840676 -330.44475 -330.44475 5.2032927e-09 1.5933488e-10 -1.2879056e-10 1.5579334e-08 -330.44475 0 Loop time of 0.838205 on 1 procs for 1105 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.443267483 -330.444747762 -330.444747762 Force two-norm initial, final = 0.609636 2.76165e-11 Force max component initial, final = 0.50627 1.92944e-11 Final line search alpha, max atom move = 1 1.92944e-11 Iterations, force evaluations = 1105 2210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70089 | 0.70089 | 0.70089 | 0.0 | 83.62 Neigh | 0.031156 | 0.031156 | 0.031156 | 0.0 | 3.72 Comm | 0.02571 | 0.02571 | 0.02571 | 0.0 | 3.07 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.03 Modify | 0.0010457 | 0.0010457 | 0.0010457 | 0.0 | 0.12 Other | | 0.07919 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14788 ave 14788 max 14788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14788 Ave neighs/atom = 127.483 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 : 840676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 840676 -330.47689 -330.47689 -157.56773 176.35908 -238.98273 -410.07954 -330.47689 0 840700 -330.47823 -330.47823 -9.8919882 -19.545766 -5.831837 -4.2983617 -330.47823 0 840800 -330.47845 -330.47845 1.1986976 0.58256541 0.59006496 2.4234624 -330.47845 0 840900 -330.47846 -330.47846 -0.10811556 0.90103558 -0.89980761 -0.32557465 -330.47846 0 841000 -330.47846 -330.47846 0.31578105 0.07451225 0.47035121 0.40247969 -330.47846 0 841100 -330.47846 -330.47846 -0.00024617776 -0.00032069469 -0.0004326771 1.4838496e-05 -330.47846 0 841107 -330.47846 -330.47846 6.9584384e-06 0.00065538776 -0.00044819169 -0.00018632076 -330.47846 0 Loop time of 0.337719 on 1 procs for 431 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 = -330.476894338 -330.478455166 -330.478455166 Force two-norm initial, final = 0.639655 1.1745e-06 Force max component initial, final = 0.50772 8.11054e-07 Final line search alpha, max atom move = 1 8.11054e-07 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27133 | 0.27133 | 0.27133 | 0.0 | 80.34 Neigh | 0.023989 | 0.023989 | 0.023989 | 0.0 | 7.10 Comm | 0.011378 | 0.011378 | 0.011378 | 0.0 | 3.37 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.03 Modify | 0.00038838 | 0.00038838 | 0.00038838 | 0.0 | 0.12 Other | | 0.03052 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 69 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 841107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841107 -330.50498 -330.50498 -128.19691 203.73515 -253.92261 -334.40328 -330.50498 0 841200 -330.50609 -330.50609 -7.9363541 -15.539158 -8.937985 0.66808075 -330.50609 0 841300 -330.50612 -330.50612 -0.81887731 -1.3623165 -0.39760877 -0.69670668 -330.50612 0 841400 -330.50612 -330.50612 1.8780256 1.0731548 1.5051394 3.0557827 -330.50612 0 841500 -330.50612 -330.50612 0.59978038 0.46542162 0.330969 1.0029505 -330.50612 0 841600 -330.50612 -330.50612 -0.0016358859 0.011018709 0.00184343 -0.017769797 -330.50612 0 841672 -330.50612 -330.50612 -0.00031483674 -0.00010858076 0.00032040484 -0.0011563343 -330.50612 0 Loop time of 0.467785 on 1 procs for 565 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.504983313 -330.50611916 -330.50611916 Force two-norm initial, final = 0.586908 1.50769e-06 Force max component initial, final = 0.413963 1.43165e-06 Final line search alpha, max atom move = 1 1.43165e-06 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36416 | 0.36416 | 0.36416 | 0.0 | 77.85 Neigh | 0.044807 | 0.044807 | 0.044807 | 0.0 | 9.58 Comm | 0.015836 | 0.015836 | 0.015836 | 0.0 | 3.39 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.00053787 | 0.00053787 | 0.00053787 | 0.0 | 0.11 Other | | 0.04235 | | | 9.05 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: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 119 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 : 841672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841672 -330.52047 -330.52047 -64.037703 228.47453 -251.10152 -169.48612 -330.52047 0 841700 -330.52084 -330.52084 -26.08286 13.694215 -26.486624 -65.45617 -330.52084 0 841800 -330.52088 -330.52088 -0.79607161 -0.66883008 -1.2670307 -0.45235409 -330.52088 0 841900 -330.52088 -330.52088 -0.046651453 -0.0068461435 -0.032030947 -0.10107727 -330.52088 0 842000 -330.52088 -330.52088 0.1200575 0.19499005 0.10895044 0.056232002 -330.52088 0 842100 -330.52088 -330.52088 0.004470495 0.013987399 -0.0046142287 0.004038315 -330.52088 0 842200 -330.52088 -330.52088 6.1131494e-07 -3.2269257e-06 2.085626e-06 2.9752445e-06 -330.52088 0 842300 -330.52088 -330.52088 2.1822407e-08 5.8321635e-08 -2.5307056e-08 3.245264e-08 -330.52088 0 842367 -330.52088 -330.52088 -2.5346371e-08 -2.6119695e-08 -1.6190296e-08 -3.3729121e-08 -330.52088 0 Loop time of 0.523395 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 = -330.520468822 -330.520880919 -330.520880919 Force two-norm initial, final = 0.472959 6.10154e-11 Force max component initial, final = 0.310803 4.17517e-11 Final line search alpha, max atom move = 1 4.17517e-11 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43747 | 0.43747 | 0.43747 | 0.0 | 83.58 Neigh | 0.01888 | 0.01888 | 0.01888 | 0.0 | 3.61 Comm | 0.016044 | 0.016044 | 0.016044 | 0.0 | 3.07 Output | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 0.03 Modify | 0.00071335 | 0.00071335 | 0.00071335 | 0.0 | 0.14 Other | | 0.05015 | | | 9.58 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: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 842367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842367 -330.51617 -330.51617 18.235503 242.12753 -236.86404 49.443019 -330.51617 0 842400 -330.51633 -330.51633 5.940612 6.3138554 11.426721 0.08125931 -330.51633 0 842500 -330.51634 -330.51634 -0.30404675 -0.046107449 -0.51132239 -0.35471041 -330.51634 0 842600 -330.51634 -330.51634 -0.62111001 -0.50460961 -1.1029325 -0.25578791 -330.51634 0 842700 -330.51634 -330.51634 -0.21010153 -0.23160147 -0.086964774 -0.31173835 -330.51634 0 842800 -330.51634 -330.51634 0.043949995 0.033240882 -0.060587512 0.15919661 -330.51634 0 842900 -330.51634 -330.51634 0.20337785 0.26846926 0.17502729 0.16663701 -330.51634 0 842974 -330.51634 -330.51634 -0.01040177 -0.014996119 -0.0048073794 -0.011401811 -330.51634 0 Loop time of 0.469856 on 1 procs for 607 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 = -330.516170417 -330.516336771 -330.516336771 Force two-norm initial, final = 0.424441 3.06181e-05 Force max component initial, final = 0.299676 1.85548e-05 Final line search alpha, max atom move = 1 1.85548e-05 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39776 | 0.39776 | 0.39776 | 0.0 | 84.66 Neigh | 0.0065281 | 0.0065281 | 0.0065281 | 0.0 | 1.39 Comm | 0.013283 | 0.013283 | 0.013283 | 0.0 | 2.83 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00060821 | 0.00060821 | 0.00060821 | 0.0 | 0.13 Other | | 0.05156 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 842974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842974 -330.48573 -330.48573 178.30675 296.21589 -210.80172 449.50608 -330.48573 0 843000 -330.48744 -330.48744 -23.3997 -54.443554 -0.94363637 -14.811909 -330.48744 0 843100 -330.48763 -330.48763 -1.3420673 -2.2462547 -9.1055608 7.3256135 -330.48763 0 843200 -330.48763 -330.48763 1.0729505 1.1863291 1.6301282 0.40239425 -330.48763 0 843300 -330.48763 -330.48763 0.15692121 -1.2312135 1.4758592 0.22611785 -330.48763 0 843382 -330.48763 -330.48763 -0.0047666972 -0.0064582881 -0.015037 0.0071951963 -330.48763 0 Loop time of 0.337314 on 1 procs for 408 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 = -330.485729788 -330.487633165 -330.487633165 Force two-norm initial, final = 0.733067 6.53965e-05 Force max component initial, final = 0.556353 1.86208e-05 Final line search alpha, max atom move = 1 1.86208e-05 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26807 | 0.26807 | 0.26807 | 0.0 | 79.47 Neigh | 0.030273 | 0.030273 | 0.030273 | 0.0 | 8.97 Comm | 0.01064 | 0.01064 | 0.01064 | 0.0 | 3.15 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.02 Modify | 0.00037503 | 0.00037503 | 0.00037503 | 0.0 | 0.11 Other | | 0.02789 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 Neighbor list builds = 91 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 : 843382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843382 -330.42505 -330.42505 391.98009 357.00802 -171.71282 990.64508 -330.42505 0 843400 -330.43139 -330.43139 157.34108 237.4358 65.137862 169.44958 -330.43139 0 843500 -330.4323 -330.4323 -1.349866 -12.335214 5.9814233 2.3041927 -330.4323 0 843600 -330.43231 -330.43231 -0.99405696 -1.2757796 -2.2461523 0.53976107 -330.43231 0 843700 -330.43231 -330.43231 -0.75127471 0.1929893 -1.9589649 -0.48784848 -330.43231 0 843800 -330.43231 -330.43231 0.031437041 -0.57052338 1.3934994 -0.7286649 -330.43231 0 843900 -330.43231 -330.43231 0.0022889812 -0.018191395 -0.13646205 0.16152039 -330.43231 0 844000 -330.43231 -330.43231 -5.7117875e-05 -0.00032624787 0.0009539956 -0.00079910135 -330.43231 0 844100 -330.43231 -330.43231 -8.911652e-07 -1.8940158e-07 -1.0041716e-06 -1.4799224e-06 -330.43231 0 844200 -330.43231 -330.43231 8.851682e-08 -4.4003811e-08 1.7518059e-07 1.3437369e-07 -330.43231 0 844257 -330.43231 -330.43231 -5.9758062e-09 -1.7208911e-08 8.9383096e-09 -9.6568172e-09 -330.43231 0 Loop time of 0.677409 on 1 procs for 875 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 = -330.4250485 -330.432311648 -330.432311648 Force two-norm initial, final = 1.36434 3.07231e-11 Force max component initial, final = 1.22629 2.13071e-11 Final line search alpha, max atom move = 1 2.13071e-11 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56373 | 0.56373 | 0.56373 | 0.0 | 83.22 Neigh | 0.028019 | 0.028019 | 0.028019 | 0.0 | 4.14 Comm | 0.020985 | 0.020985 | 0.020985 | 0.0 | 3.10 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.00083709 | 0.00083709 | 0.00083709 | 0.0 | 0.12 Other | | 0.06369 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 844257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 844257 -330.34278 -330.34278 496.83883 308.52103 -125.16715 1307.1626 -330.34278 0 844300 -330.35412 -330.35412 -8.9640642 -18.24948 -17.023583 8.3808698 -330.35412 0 844400 -330.35451 -330.35451 -0.45996368 -17.270609 10.019743 5.8709747 -330.35451 0 844500 -330.35453 -330.35453 0.19130634 0.7040973 0.33110659 -0.46128487 -330.35453 0 844600 -330.35453 -330.35453 0.1048699 -0.025167771 -0.073178477 0.41295595 -330.35453 0 844700 -330.35453 -330.35453 0.0071738249 -0.029524791 -0.002832062 0.053878328 -330.35453 0 844800 -330.35453 -330.35453 0.05690218 0.11055771 0.087100546 -0.026951715 -330.35453 0 844900 -330.35453 -330.35453 0.0035471528 0.0038162566 0.0037155891 0.0031096126 -330.35453 0 845000 -330.35453 -330.35453 -4.8748036e-05 0.0018066812 0.0013341466 -0.0032870719 -330.35453 0 845100 -330.35453 -330.35453 -4.1847486e-07 -4.8689293e-07 -3.4380663e-07 -4.2472501e-07 -330.35453 0 845146 -330.35453 -330.35453 -3.3588926e-07 -2.9200811e-07 -3.7151289e-07 -3.4414678e-07 -330.35453 0 Loop time of 0.654643 on 1 procs for 889 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.342781597 -330.354528762 -330.354528762 Force two-norm initial, final = 1.73058 7.2451e-10 Force max component initial, final = 1.61855 4.60288e-10 Final line search alpha, max atom move = 1 4.60288e-10 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53786 | 0.53786 | 0.53786 | 0.0 | 82.16 Neigh | 0.034218 | 0.034218 | 0.034218 | 0.0 | 5.23 Comm | 0.020732 | 0.020732 | 0.020732 | 0.0 | 3.17 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.0008297 | 0.0008297 | 0.0008297 | 0.0 | 0.13 Other | | 0.06084 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14787 ave 14787 max 14787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14787 Ave neighs/atom = 127.474 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 : 845146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 845146 -330.24797 -330.24797 531.52931 221.05443 -79.825388 1453.3589 -330.24797 0 845200 -330.26174 -330.26174 23.712362 -41.666689 31.478744 81.325033 -330.26174 0 845300 -330.26196 -330.26196 -0.24820462 5.7677196 -2.6033121 -3.9090214 -330.26196 0 845400 -330.26196 -330.26196 -0.6113267 -1.0910098 0.018852474 -0.76182277 -330.26196 0 845500 -330.26196 -330.26196 -0.76168945 -0.62977137 -0.96735172 -0.68794527 -330.26196 0 845600 -330.26196 -330.26196 -0.0024964466 -0.0028593743 -0.017941094 0.013311129 -330.26196 0 845700 -330.26196 -330.26196 0.00084171166 0.00091006222 0.00032260832 0.0012924644 -330.26196 0 845800 -330.26196 -330.26196 -1.3525783e-06 -1.8179091e-06 -1.0722677e-07 -2.132599e-06 -330.26196 0 845900 -330.26196 -330.26196 -3.4702844e-07 -4.6727819e-07 -3.903296e-07 -1.8347754e-07 -330.26196 0 846000 -330.26196 -330.26196 -5.542688e-09 1.3948757e-08 -1.8647261e-08 -1.1929561e-08 -330.26196 0 846018 -330.26196 -330.26196 -2.0157927e-11 -2.1741778e-09 3.6619258e-09 -1.5482218e-09 -330.26196 0 Loop time of 0.670559 on 1 procs for 872 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.247974196 -330.261958283 -330.261958283 Force two-norm initial, final = 1.89227 7.93815e-12 Force max component initial, final = 1.80019 4.53816e-12 Final line search alpha, max atom move = 1 4.53816e-12 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54976 | 0.54976 | 0.54976 | 0.0 | 81.99 Neigh | 0.035065 | 0.035065 | 0.035065 | 0.0 | 5.23 Comm | 0.021437 | 0.021437 | 0.021437 | 0.0 | 3.20 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.03 Modify | 0.00079584 | 0.00079584 | 0.00079584 | 0.0 | 0.12 Other | | 0.06331 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3426 ave 3426 max 3426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 91 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 846018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 846018 -330.14788 -330.14788 539.43011 146.74735 -36.505886 1508.0489 -330.14788 0 846100 -330.16232 -330.16232 55.014884 43.978756 136.66708 -15.601185 -330.16232 0 846200 -330.16245 -330.16245 0.4845607 -0.25627852 1.4810303 0.22893031 -330.16245 0 846300 -330.16245 -330.16245 -0.020383279 -0.32133061 -0.085880174 0.34606095 -330.16245 0 846400 -330.16245 -330.16245 -0.10530351 -0.3711925 0.067454362 -0.012172383 -330.16245 0 846500 -330.16245 -330.16245 -0.0041994213 -0.15445142 0.13834149 0.0035116716 -330.16245 0 846600 -330.16245 -330.16245 -0.013794186 -0.044700286 -0.019968704 0.023286431 -330.16245 0 846700 -330.16245 -330.16245 0.0013271449 -0.0055021629 0.0049233722 0.0045602254 -330.16245 0 846749 -330.16245 -330.16245 0.0055813586 0.0074347894 0.01161796 -0.0023086741 -330.16245 0 Loop time of 0.583135 on 1 procs for 731 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.147880057 -330.162452059 -330.162452059 Force two-norm initial, final = 1.94913 1.73675e-05 Force max component initial, final = 1.86862 1.44023e-05 Final line search alpha, max atom move = 1 1.44023e-05 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46747 | 0.46747 | 0.46747 | 0.0 | 80.16 Neigh | 0.042626 | 0.042626 | 0.042626 | 0.0 | 7.31 Comm | 0.019043 | 0.019043 | 0.019043 | 0.0 | 3.27 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00065708 | 0.00065708 | 0.00065708 | 0.0 | 0.11 Other | | 0.05321 | | | 9.12 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: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 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 : 846749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 846749 -330.04915 -330.04915 535.62985 100.90964 2.2586657 1503.7212 -330.04915 0 846800 -330.06284 -330.06284 -30.937269 -44.68728 -18.778199 -29.346327 -330.06284 0 846900 -330.06314 -330.06314 2.9894707 -2.6645384 6.5044466 5.1285038 -330.06314 0 847000 -330.06315 -330.06315 0.69469524 0.79593748 0.32126729 0.96688096 -330.06315 0 847100 -330.06315 -330.06315 0.14591883 0.15027378 0.14074391 0.14673879 -330.06315 0 847200 -330.06315 -330.06315 -0.043890256 -0.053462052 -0.046169696 -0.032039021 -330.06315 0 847300 -330.06315 -330.06315 -7.9439337e-06 -6.2629174e-05 1.5364645e-05 2.3432727e-05 -330.06315 0 847400 -330.06315 -330.06315 -1.5016412e-06 -4.1352348e-06 -1.8766699e-06 1.5069811e-06 -330.06315 0 847439 -330.06315 -330.06315 1.0613295e-06 5.8462668e-06 -4.4738462e-06 1.8115678e-06 -330.06315 0 Loop time of 0.533947 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 = -330.049152508 -330.063146717 -330.063146717 Force two-norm initial, final = 1.93758 1.33098e-08 Force max component initial, final = 1.86398 7.25149e-09 Final line search alpha, max atom move = 1 7.25149e-09 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43455 | 0.43455 | 0.43455 | 0.0 | 81.39 Neigh | 0.032262 | 0.032262 | 0.032262 | 0.0 | 6.04 Comm | 0.016952 | 0.016952 | 0.016952 | 0.0 | 3.17 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.03 Modify | 0.00062418 | 0.00062418 | 0.00062418 | 0.0 | 0.12 Other | | 0.04942 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 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 : 847439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 847439 -329.95702 -329.95702 513.05782 67.420966 27.636076 1444.1164 -329.95702 0 847500 -329.96935 -329.96935 -22.470493 -25.803784 -12.935868 -28.671826 -329.96935 0 847600 -329.9695 -329.9695 0.72425344 2.4424626 1.7498264 -2.0195287 -329.9695 0 847700 -329.9695 -329.9695 0.26608203 0.5742807 -0.12328522 0.3472506 -329.9695 0 847800 -329.9695 -329.9695 0.034765983 -0.085000497 -0.25065064 0.43994908 -329.9695 0 847900 -329.9695 -329.9695 0.0057018256 -0.056055098 -0.039583867 0.11274444 -329.9695 0 848000 -329.9695 -329.9695 0.041581058 0.02277218 0.025020419 0.076950574 -329.9695 0 848100 -329.9695 -329.9695 0.0052660225 0.006179792 0.0073175617 0.0023007139 -329.9695 0 848173 -329.9695 -329.9695 0.0029596861 0.00396751 0.0041643014 0.00074724707 -329.9695 0 Loop time of 0.551054 on 1 procs for 734 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.957020891 -329.969501788 -329.969501788 Force two-norm initial, final = 1.85788 7.5699e-06 Force max component initial, final = 1.79082 5.16607e-06 Final line search alpha, max atom move = 1 5.16607e-06 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44622 | 0.44622 | 0.44622 | 0.0 | 80.98 Neigh | 0.035794 | 0.035794 | 0.035794 | 0.0 | 6.50 Comm | 0.017801 | 0.017801 | 0.017801 | 0.0 | 3.23 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.03 Modify | 0.00064039 | 0.00064039 | 0.00064039 | 0.0 | 0.12 Other | | 0.05046 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 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 : 848173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 848173 -329.87413 -329.87413 464.7199 26.35499 35.034229 1332.7705 -329.87413 0 848200 -329.88394 -329.88394 -0.91728831 -66.691049 8.282262 55.656922 -329.88394 0 848300 -329.88446 -329.88446 -3.6812515 -4.137587 -5.7463736 -1.1597939 -329.88446 0 848400 -329.88447 -329.88447 0.54107997 0.53778749 0.980629 0.10482343 -329.88447 0 848500 -329.88447 -329.88447 1.066983 0.67322908 2.2672679 0.26045201 -329.88447 0 848600 -329.88447 -329.88447 0.08577756 0.046817592 0.21155618 -0.0010410882 -329.88447 0 848700 -329.88447 -329.88447 -0.024095266 -0.028329672 -0.018511175 -0.02544495 -329.88447 0 848800 -329.88447 -329.88447 -0.053118359 -0.097609254 -0.076944253 0.015198431 -329.88447 0 848900 -329.88447 -329.88447 -0.0021802002 -0.059015523 0.02292552 0.029549403 -329.88447 0 849000 -329.88447 -329.88447 -0.00077828859 -0.00078842889 -0.00065735057 -0.00088908631 -329.88447 0 849063 -329.88447 -329.88447 5.3232975e-08 9.4022788e-07 2.3973481e-06 -3.1778771e-06 -329.88447 0 Loop time of 0.669936 on 1 procs for 890 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 = -329.874133286 -329.884472583 -329.884472583 Force two-norm initial, final = 1.71256 7.86419e-09 Force max component initial, final = 1.6534 3.94181e-09 Final line search alpha, max atom move = 1 3.94181e-09 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5536 | 0.5536 | 0.5536 | 0.0 | 82.63 Neigh | 0.033074 | 0.033074 | 0.033074 | 0.0 | 4.94 Comm | 0.020666 | 0.020666 | 0.020666 | 0.0 | 3.08 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00079966 | 0.00079966 | 0.00079966 | 0.0 | 0.12 Other | | 0.06165 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 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 : 849063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 849063 -329.88119 -329.88119 17.840388 6.8474082 -6.7360398 53.409794 -329.88119 0 849100 -329.8812 -329.8812 3.0837306 2.7490485 5.9055936 0.59654956 -329.8812 0 849200 -329.88121 -329.88121 0.34073085 0.39929784 -0.33023289 0.95312761 -329.88121 0 849300 -329.88121 -329.88121 0.17817816 0.30390239 0.14892633 0.081705752 -329.88121 0 849400 -329.88121 -329.88121 -0.059582113 0.037573541 -0.071685532 -0.14463435 -329.88121 0 849494 -329.88121 -329.88121 0.00089416307 -0.004721572 0.001107442 0.0062966192 -329.88121 0 Loop time of 0.32985 on 1 procs for 431 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 = -329.881189457 -329.881205942 -329.881205942 Force two-norm initial, final = 0.0693217 1.29904e-05 Force max component initial, final = 0.0662835 7.81427e-06 Final line search alpha, max atom move = 1 7.81427e-06 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28097 | 0.28097 | 0.28097 | 0.0 | 85.18 Neigh | 0.0066833 | 0.0066833 | 0.0066833 | 0.0 | 2.03 Comm | 0.009861 | 0.009861 | 0.009861 | 0.0 | 2.99 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.02 Modify | 0.00039268 | 0.00039268 | 0.00039268 | 0.0 | 0.12 Other | | 0.03188 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 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 : 849494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 849494 -329.79762 -329.79762 399.55869 -18.228077 29.244119 1187.66 -329.79762 0 849500 -329.80314 -329.80314 129.1174 148.05524 31.23138 208.06558 -329.80314 0 849600 -329.80563 -329.80563 10.342077 1.5480503 3.8897028 25.588479 -329.80563 0 849700 -329.80565 -329.80565 -1.7539438 -1.8467552 -2.1819747 -1.2331014 -329.80565 0 849800 -329.80565 -329.80565 -0.14904434 0.93069935 -0.82572722 -0.55210517 -329.80565 0 849900 -329.80565 -329.80565 -0.0072933212 -0.27642232 0.73227118 -0.47772883 -329.80565 0 850000 -329.80565 -329.80565 0.010216394 0.0038208234 -0.024211205 0.051039563 -329.80565 0 850100 -329.80565 -329.80565 -0.10480849 -0.14138215 -0.11782445 -0.05521886 -329.80565 0 850200 -329.80565 -329.80565 -0.13489116 -0.14336002 -0.12090947 -0.140404 -329.80565 0 850300 -329.80565 -329.80565 -3.7084388e-05 -1.6254176e-05 2.4149855e-05 -0.00011914884 -329.80565 0 850309 -329.80565 -329.80565 -0.00054493154 -0.00078811888 -0.00052164084 -0.0003250349 -329.80565 0 Loop time of 0.704145 on 1 procs for 815 steps with 116 atoms 84.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.797618081 -329.80564995 -329.80564995 Force two-norm initial, final = 1.52537 1.26396e-06 Force max component initial, final = 1.47395 9.78573e-07 Final line search alpha, max atom move = 1 9.78573e-07 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57931 | 0.57931 | 0.57931 | 0.0 | 82.27 Neigh | 0.027151 | 0.027151 | 0.027151 | 0.0 | 3.86 Comm | 0.018318 | 0.018318 | 0.018318 | 0.0 | 2.60 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.00068545 | 0.00068545 | 0.00068545 | 0.0 | 0.10 Other | | 0.07851 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 82 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 850309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 850309 -329.73364 -329.73364 335.09563 -48.984108 27.800232 1026.4708 -329.73364 0 850400 -329.73954 -329.73954 -6.6464021 -3.8812408 -2.0048065 -14.053159 -329.73954 0 850500 -329.73957 -329.73957 1.3897462 4.5320783 0.84217772 -1.2050173 -329.73957 0 850600 -329.73957 -329.73957 0.47992496 0.20747907 0.23620355 0.99609225 -329.73957 0 850700 -329.73957 -329.73957 0.0036840525 -0.012109421 0.021634888 0.0015266896 -329.73957 0 850799 -329.73957 -329.73957 0.00017099024 -0.0015935744 -0.0032366274 0.0053431725 -329.73957 0 Loop time of 0.37782 on 1 procs for 490 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.733644376 -329.739571862 -329.739571862 Force two-norm initial, final = 1.31938 1.03802e-05 Force max component initial, final = 1.27432 6.63255e-06 Final line search alpha, max atom move = 1 6.63255e-06 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30167 | 0.30167 | 0.30167 | 0.0 | 79.84 Neigh | 0.030135 | 0.030135 | 0.030135 | 0.0 | 7.98 Comm | 0.01214 | 0.01214 | 0.01214 | 0.0 | 3.21 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.02 Modify | 0.00042629 | 0.00042629 | 0.00042629 | 0.0 | 0.11 Other | | 0.03337 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 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 : 850799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 850799 -329.6789 -329.6789 277.48908 -59.094956 31.014382 860.54782 -329.6789 0 850800 -329.67921 -329.67921 -298.45433 -421.49346 -370.79304 -103.07649 -329.67921 0 850900 -329.68303 -329.68303 9.0865735 27.606924 6.0045948 -6.3517985 -329.68303 0 851000 -329.68305 -329.68305 1.0271806 4.2600113 -2.4465035 1.268034 -329.68305 0 851100 -329.68305 -329.68305 -0.27359214 -0.84417494 -0.4348495 0.45824802 -329.68305 0 851200 -329.68305 -329.68305 0.0018109785 0.018777778 0.028165684 -0.041510526 -329.68305 0 851300 -329.68305 -329.68305 7.1573188e-05 -7.1383272e-05 9.8610665e-05 0.00018749217 -329.68305 0 851400 -329.68305 -329.68305 -3.7084405e-06 1.1224496e-05 -1.5033833e-05 -7.3159847e-06 -329.68305 0 851500 -329.68305 -329.68305 4.714687e-06 2.5510986e-06 5.711151e-06 5.8818115e-06 -329.68305 0 851600 -329.68305 -329.68305 -7.721615e-08 -1.002806e-07 -1.2054087e-07 -1.082698e-08 -329.68305 0 851652 -329.68305 -329.68305 -1.5440333e-08 -2.2593802e-08 1.3642207e-09 -2.5091418e-08 -329.68305 0 Loop time of 0.641885 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 = -329.678898465 -329.683047148 -329.683047148 Force two-norm initial, final = 1.10751 4.24154e-11 Force max component initial, final = 1.06862 3.11557e-11 Final line search alpha, max atom move = 1 3.11557e-11 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52926 | 0.52926 | 0.52926 | 0.0 | 82.45 Neigh | 0.032699 | 0.032699 | 0.032699 | 0.0 | 5.09 Comm | 0.02005 | 0.02005 | 0.02005 | 0.0 | 3.12 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00078773 | 0.00078773 | 0.00078773 | 0.0 | 0.12 Other | | 0.05893 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 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 : 851652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851652 -329.63368 -329.63368 225.4698 -51.67218 35.151083 692.93049 -329.63368 0 851700 -329.63634 -329.63634 -3.7524247 10.682632 -16.526226 -5.4136799 -329.63634 0 851800 -329.63638 -329.63638 -0.63917676 -0.4904409 1.0036284 -2.4307178 -329.63638 0 851900 -329.63638 -329.63638 -1.157025 -1.9314255 -0.35524415 -1.1844053 -329.63638 0 852000 -329.63638 -329.63638 -0.3190949 -0.23219076 -0.61248575 -0.1126082 -329.63638 0 852100 -329.63638 -329.63638 0.00062480469 0.020517159 -0.010949277 -0.0076934681 -329.63638 0 852200 -329.63638 -329.63638 -0.0033792733 0.00073503822 -0.0073872464 -0.0034856116 -329.63638 0 852300 -329.63638 -329.63638 -6.7599332e-05 0.00084239153 -0.000566039 -0.00047915052 -329.63638 0 852400 -329.63638 -329.63638 -1.2187801e-08 6.2179494e-06 -5.9985173e-06 -2.559955e-07 -329.63638 0 852462 -329.63638 -329.63638 -7.0791408e-09 -1.6394646e-07 -2.5902496e-07 4.0173399e-07 -329.63638 0 Loop time of 0.625016 on 1 procs for 810 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 = -329.633682317 -329.636381988 -329.636381988 Force two-norm initial, final = 0.892651 6.2932e-10 Force max component initial, final = 0.860678 4.9896e-10 Final line search alpha, max atom move = 1 4.9896e-10 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53048 | 0.53048 | 0.53048 | 0.0 | 84.87 Neigh | 0.020549 | 0.020549 | 0.020549 | 0.0 | 3.29 Comm | 0.01821 | 0.01821 | 0.01821 | 0.0 | 2.91 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.03 Modify | 0.0007081 | 0.0007081 | 0.0007081 | 0.0 | 0.11 Other | | 0.0549 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14673 ave 14673 max 14673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14673 Ave neighs/atom = 126.491 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 : 852462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852462 -329.59852 -329.59852 177.69338 -28.424954 35.611991 525.89311 -329.59852 0 852500 -329.60003 -329.60003 29.273767 -14.816846 89.977977 12.660169 -329.60003 0 852600 -329.60009 -329.60009 0.59882332 0.7611786 0.69044419 0.34484718 -329.60009 0 852700 -329.60009 -329.60009 0.16963159 0.41484743 0.62936402 -0.53531668 -329.60009 0 852800 -329.60009 -329.60009 -0.41888354 -0.91174943 0.1447399 -0.48964108 -329.60009 0 852900 -329.60009 -329.60009 -0.0022000305 0.0028353498 -0.0011335696 -0.0083018716 -329.60009 0 853000 -329.60009 -329.60009 -0.0014144629 0.0016406457 -0.00065536904 -0.0052286655 -329.60009 0 853100 -329.60009 -329.60009 -0.0012168951 -0.0019677342 -0.0002041974 -0.0014787536 -329.60009 0 853200 -329.60009 -329.60009 -2.9672152e-08 -1.1296446e-07 -2.0764353e-06 2.1003833e-06 -329.60009 0 853291 -329.60009 -329.60009 1.0425701e-08 1.0946639e-08 1.0538026e-08 9.7924365e-09 -329.60009 0 Loop time of 1.35027 on 1 procs for 829 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 = -329.598519428 -329.600092339 -329.600092339 Force two-norm initial, final = 0.677334 2.62179e-11 Force max component initial, final = 0.653332 1.36024e-11 Final line search alpha, max atom move = 1 1.36024e-11 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0918 | 1.0918 | 1.0918 | 0.0 | 80.86 Neigh | 0.046062 | 0.046062 | 0.046062 | 0.0 | 3.41 Comm | 0.055261 | 0.055261 | 0.055261 | 0.0 | 4.09 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.01 Modify | 0.00085616 | 0.00085616 | 0.00085616 | 0.0 | 0.06 Other | | 0.1561 | | | 11.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14655 ave 14655 max 14655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14655 Ave neighs/atom = 126.336 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 : 853291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 853291 -329.57421 -329.57421 130.67985 3.1154971 29.803423 359.12062 -329.57421 0 853300 -329.57477 -329.57477 -181.09442 -286.39398 -90.779263 -166.11003 -329.57477 0 853400 -329.57496 -329.57496 5.8105201 1.971213 5.9978185 9.4625286 -329.57496 0 853500 -329.57496 -329.57496 0.22475738 0.093393408 -0.20286285 0.78374157 -329.57496 0 853600 -329.57496 -329.57496 -0.0087023751 -0.0083378027 -0.013982135 -0.0037871875 -329.57496 0 853700 -329.57496 -329.57496 -2.2892721e-06 -7.4692421e-05 6.6858784e-05 9.6582099e-07 -329.57496 0 853794 -329.57496 -329.57496 -2.6808038e-09 -8.5387242e-09 7.2812746e-09 -6.7849619e-09 -329.57496 0 Loop time of 0.805111 on 1 procs for 503 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 = -329.574210786 -329.574961168 -329.574961168 Force two-norm initial, final = 0.462576 3.12879e-11 Force max component initial, final = 0.446217 1.06111e-11 Final line search alpha, max atom move = 1 1.06111e-11 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64139 | 0.64139 | 0.64139 | 0.0 | 79.67 Neigh | 0.042465 | 0.042465 | 0.042465 | 0.0 | 5.27 Comm | 0.041355 | 0.041355 | 0.041355 | 0.0 | 5.14 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.01 Modify | 0.00047994 | 0.00047994 | 0.00047994 | 0.0 | 0.06 Other | | 0.07932 | | | 9.85 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: 14655 ave 14655 max 14655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14655 Ave neighs/atom = 126.336 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 853794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 853794 -329.56164 -329.56164 74.085474 18.14803 17.141497 186.96689 -329.56164 0 853800 -329.56178 -329.56178 23.507302 13.694428 14.069545 42.757932 -329.56178 0 853900 -329.56186 -329.56186 0.31954695 5.3226957 0.87149309 -5.235548 -329.56186 0 854000 -329.56186 -329.56186 0.0078376655 -0.65096749 0.14973207 0.52474842 -329.56186 0 854068 -329.56186 -329.56186 -0.013932961 -0.016829611 -0.010342103 -0.01462717 -329.56186 0 Loop time of 0.382249 on 1 procs for 274 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 = -329.561643446 -329.561860977 -329.561860977 Force two-norm initial, final = 0.242451 3.19972e-05 Force max component initial, final = 0.23234 2.09151e-05 Final line search alpha, max atom move = 1 2.09151e-05 Iterations, force evaluations = 274 548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29712 | 0.29712 | 0.29712 | 0.0 | 77.73 Neigh | 0.014188 | 0.014188 | 0.014188 | 0.0 | 3.71 Comm | 0.0066757 | 0.0066757 | 0.0066757 | 0.0 | 1.75 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.01 Modify | 0.00026751 | 0.00026751 | 0.00026751 | 0.0 | 0.07 Other | | 0.06394 | | | 16.73 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: 14655 ave 14655 max 14655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14655 Ave neighs/atom = 126.336 Neighbor list builds = 44 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 : 854068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854068 -329.56131 -329.56131 3.2599541 2.0475009 -0.2522231 7.9845844 -329.56131 0 854100 -329.56132 -329.56132 -0.14580818 -0.16155848 0.070233466 -0.34609954 -329.56132 0 854200 -329.56132 -329.56132 -0.3977449 -0.36998031 -0.32065134 -0.50260303 -329.56132 0 854300 -329.56132 -329.56132 -0.0041245381 0.0050118044 -0.011504482 -0.0058809367 -329.56132 0 854400 -329.56132 -329.56132 -0.00078455082 -0.0010161069 -0.0010288397 -0.00030870587 -329.56132 0 854500 -329.56132 -329.56132 5.7715412e-07 2.0116697e-06 -7.506072e-07 4.7039991e-07 -329.56132 0 854585 -329.56132 -329.56132 -4.0582211e-09 -3.5437616e-08 8.1276629e-09 1.513529e-08 -329.56132 0 Loop time of 0.396739 on 1 procs for 517 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.561306281 -329.561321401 -329.561321401 Force two-norm initial, final = 0.0192469 5.09945e-11 Force max component initial, final = 0.00992296 4.40407e-11 Final line search alpha, max atom move = 1 4.40407e-11 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33956 | 0.33956 | 0.33956 | 0.0 | 85.59 Neigh | 0.0055926 | 0.0055926 | 0.0055926 | 0.0 | 1.41 Comm | 0.011868 | 0.011868 | 0.011868 | 0.0 | 2.99 Output | 9.346e-05 | 9.346e-05 | 9.346e-05 | 0.0 | 0.02 Modify | 0.0004909 | 0.0004909 | 0.0004909 | 0.0 | 0.12 Other | | 0.03914 | | | 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: 14655 ave 14655 max 14655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14655 Ave neighs/atom = 126.336 Neighbor list builds = 16 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 : 854585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854585 -329.57319 -329.57319 -67.029138 -16.81213 -18.038925 -166.23636 -329.57319 0 854600 -329.57336 -329.57336 -12.054541 16.569034 -14.932486 -37.800171 -329.57336 0 854700 -329.57338 -329.57338 -0.41504934 -0.50294401 0.40493067 -1.1471347 -329.57338 0 854800 -329.57338 -329.57338 -0.21207764 -0.71270109 0.26372022 -0.18725204 -329.57338 0 854900 -329.57338 -329.57338 -0.00027357714 -0.00043441493 -0.00097641158 0.00059009509 -329.57338 0 855000 -329.57338 -329.57338 -3.706423e-06 -2.3248652e-06 -2.297853e-06 -6.4965508e-06 -329.57338 0 855100 -329.57338 -329.57338 7.449816e-09 7.0863987e-09 8.3174372e-09 6.9456122e-09 -329.57338 0 855107 -329.57338 -329.57338 3.6365024e-09 -4.3875138e-09 2.0796284e-08 -5.4992633e-09 -329.57338 0 Loop time of 0.543527 on 1 procs for 522 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 = -329.573193716 -329.573375423 -329.573375423 Force two-norm initial, final = 0.216125 2.76281e-11 Force max component initial, final = 0.206593 2.58435e-11 Final line search alpha, max atom move = 1 2.58435e-11 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46611 | 0.46611 | 0.46611 | 0.0 | 85.76 Neigh | 0.012241 | 0.012241 | 0.012241 | 0.0 | 2.25 Comm | 0.011687 | 0.011687 | 0.011687 | 0.0 | 2.15 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00047994 | 0.00047994 | 0.00047994 | 0.0 | 0.09 Other | | 0.0529 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14659 ave 14659 max 14659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14659 Ave neighs/atom = 126.371 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 : 855107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 855107 -329.5969 -329.5969 -121.03602 -6.6613649 -31.764865 -324.68184 -329.5969 0 855200 -329.59755 -329.59755 -4.5012381 -4.9528886 -7.947181 -0.60364457 -329.59755 0 855300 -329.59756 -329.59756 -1.1483746 0.10056209 -2.8796862 -0.66599978 -329.59756 0 855400 -329.59756 -329.59756 -0.81297636 -0.69887166 -1.4318433 -0.30821409 -329.59756 0 855500 -329.59756 -329.59756 0.0088701914 -0.11514642 0.030305834 0.11145116 -329.59756 0 855600 -329.59756 -329.59756 0.022466046 0.033672717 0.01252808 0.021197341 -329.59756 0 855700 -329.59756 -329.59756 0.0063675939 0.003052789 0.0018668648 0.014183128 -329.59756 0 855800 -329.59756 -329.59756 0.0038995316 0.0067647628 0.0052930941 -0.00035926215 -329.59756 0 855900 -329.59756 -329.59756 9.1169136e-06 4.9282504e-06 1.1702449e-05 1.0720041e-05 -329.59756 0 856000 -329.59756 -329.59756 3.3520536e-08 3.8082065e-08 1.7317463e-08 4.5162081e-08 -329.59756 0 Loop time of 0.685972 on 1 procs for 893 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 = -329.59689758 -329.597562354 -329.597562354 Force two-norm initial, final = 0.419012 8.29398e-11 Force max component initial, final = 0.403478 5.61221e-11 Final line search alpha, max atom move = 1 5.61221e-11 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5743 | 0.5743 | 0.5743 | 0.0 | 83.72 Neigh | 0.030104 | 0.030104 | 0.030104 | 0.0 | 4.39 Comm | 0.020232 | 0.020232 | 0.020232 | 0.0 | 2.95 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.0008347 | 0.0008347 | 0.0008347 | 0.0 | 0.12 Other | | 0.06035 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14667 ave 14667 max 14667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14667 Ave neighs/atom = 126.44 Neighbor list builds = 84 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 856000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856000 -329.63167 -329.63167 -162.43384 22.277748 -38.804977 -470.77429 -329.63167 0 856100 -329.63307 -329.63307 8.5928631 25.81284 5.5264345 -5.5606857 -329.63307 0 856200 -329.63308 -329.63308 -1.0377729 0.30317986 -2.4181821 -0.99831645 -329.63308 0 856300 -329.63308 -329.63308 -0.49782675 0.78012147 -1.374756 -0.89884576 -329.63308 0 856400 -329.63308 -329.63308 0.14885324 0.061928258 0.12152414 0.26310732 -329.63308 0 856500 -329.63308 -329.63308 0.12366235 0.076212485 0.11531489 0.17945968 -329.63308 0 856600 -329.63308 -329.63308 0.050532169 0.063615216 0.064611289 0.023370002 -329.63308 0 856700 -329.63308 -329.63308 0.16934738 0.25565494 0.23890629 0.013480902 -329.63308 0 856800 -329.63308 -329.63308 -0.083565064 -0.058061334 -0.099466263 -0.093167595 -329.63308 0 856900 -329.63308 -329.63308 -0.040514643 -0.088815788 0.0032078536 -0.035935994 -329.63308 0 857000 -329.63308 -329.63308 0.00074106335 0.0063965095 0.0014586923 -0.0056320117 -329.63308 0 857031 -329.63308 -329.63308 -0.00054471426 0.0015338922 -0.00019022634 -0.0029778086 -329.63308 0 Loop time of 0.761837 on 1 procs for 1031 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.631671003 -329.633080454 -329.633080454 Force two-norm initial, final = 0.607029 6.14011e-06 Force max component initial, final = 0.584957 3.70013e-06 Final line search alpha, max atom move = 1 3.70013e-06 Iterations, force evaluations = 1031 2062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63823 | 0.63823 | 0.63823 | 0.0 | 83.78 Neigh | 0.029573 | 0.029573 | 0.029573 | 0.0 | 3.88 Comm | 0.022871 | 0.022871 | 0.022871 | 0.0 | 3.00 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.00089383 | 0.00089383 | 0.00089383 | 0.0 | 0.12 Other | | 0.07008 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14663 ave 14663 max 14663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14663 Ave neighs/atom = 126.405 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 : 857031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 857031 -329.67684 -329.67684 -202.95539 44.046859 -39.063255 -613.84978 -329.67684 0 857100 -329.67924 -329.67924 4.5028647 -14.546791 9.3507862 18.704599 -329.67924 0 857200 -329.67927 -329.67927 -1.5874865 -2.1184838 -1.2443299 -1.399646 -329.67927 0 857300 -329.67927 -329.67927 -0.84237619 -1.1803625 -0.58894514 -0.75782088 -329.67927 0 857400 -329.67927 -329.67927 0.010812731 0.032251598 0.4364913 -0.4363047 -329.67927 0 857500 -329.67928 -329.67928 -0.17417133 -0.10428466 -0.2434452 -0.17478414 -329.67928 0 857600 -329.67928 -329.67928 -0.0025563028 -0.0005253658 0.010210779 -0.017354322 -329.67928 0 857700 -329.67928 -329.67928 0.0001713628 0.0001049576 0.00013185351 0.00027727729 -329.67928 0 857800 -329.67928 -329.67928 1.931719e-08 -2.6596909e-08 7.672577e-08 7.822709e-09 -329.67928 0 857900 -329.67928 -329.67928 -1.1557338e-08 1.5001754e-09 -4.1580993e-08 5.4088037e-09 -329.67928 0 857911 -329.67928 -329.67928 1.0118391e-08 3.7137163e-09 -8.9730869e-09 3.5614545e-08 -329.67928 0 Loop time of 0.707369 on 1 procs for 880 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 = -329.676843818 -329.679275054 -329.679275054 Force two-norm initial, final = 0.791244 4.737e-11 Force max component initial, final = 0.762615 4.4248e-11 Final line search alpha, max atom move = 1 4.4248e-11 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5922 | 0.5922 | 0.5922 | 0.0 | 83.72 Neigh | 0.025105 | 0.025105 | 0.025105 | 0.0 | 3.55 Comm | 0.021423 | 0.021423 | 0.021423 | 0.0 | 3.03 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00088429 | 0.00088429 | 0.00088429 | 0.0 | 0.13 Other | | 0.06759 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14668 ave 14668 max 14668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14668 Ave neighs/atom = 126.448 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 : 857911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 857911 -329.73216 -329.73216 -247.48646 49.544965 -34.417377 -757.58695 -329.73216 0 858000 -329.7359 -329.7359 -4.0337923 -7.4980327 -10.20727 5.6039257 -329.7359 0 858100 -329.73592 -329.73592 0.25981443 0.036306288 0.013006014 0.730131 -329.73592 0 858200 -329.73592 -329.73592 -0.0037702165 -0.03189624 -0.054575839 0.07516143 -329.73592 0 858300 -329.73592 -329.73592 0.12206923 0.20917615 0.11570713 0.041324415 -329.73592 0 858400 -329.73592 -329.73592 0.024536767 0.015143065 0.044938911 0.013528326 -329.73592 0 858500 -329.73592 -329.73592 0.0010591455 0.00083329391 0.001222266 0.0011218766 -329.73592 0 858600 -329.73592 -329.73592 1.1457047e-05 2.0199673e-06 7.7305488e-06 2.4620626e-05 -329.73592 0 858700 -329.73592 -329.73592 -1.7524075e-08 7.384602e-08 -1.3651489e-07 1.0096651e-08 -329.73592 0 858704 -329.73592 -329.73592 4.698518e-08 4.5341751e-08 3.5985465e-08 5.9628323e-08 -329.73592 0 Loop time of 0.642269 on 1 procs for 793 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 = -329.732157561 -329.735921717 -329.735921717 Force two-norm initial, final = 0.974723 1.18642e-10 Force max component initial, final = 0.941004 7.40711e-11 Final line search alpha, max atom move = 1 7.40711e-11 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5383 | 0.5383 | 0.5383 | 0.0 | 83.81 Neigh | 0.029286 | 0.029286 | 0.029286 | 0.0 | 4.56 Comm | 0.018752 | 0.018752 | 0.018752 | 0.0 | 2.92 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00067329 | 0.00067329 | 0.00067329 | 0.0 | 0.10 Other | | 0.05511 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14679 ave 14679 max 14679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14679 Ave neighs/atom = 126.543 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 : 858704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 858704 -329.79777 -329.79777 -296.31924 39.429603 -28.852549 -899.53477 -329.79777 0 858800 -329.80314 -329.80314 -2.2881673 -3.6456744 -4.0189791 0.80015165 -329.80314 0 858900 -329.80318 -329.80318 -2.4202283 -3.9818814 -3.9545447 0.67574126 -329.80318 0 859000 -329.80318 -329.80318 -1.672447 -2.1092495 -0.95560867 -1.9524827 -329.80318 0 859100 -329.80319 -329.80319 0.24817844 -2.7274357 1.1051518 2.3668192 -329.80319 0 859200 -329.80319 -329.80319 0.27819388 -0.17216725 0.36527674 0.64147217 -329.80319 0 859300 -329.80319 -329.80319 0.062605457 0.17249606 -0.071258387 0.0865787 -329.80319 0 859328 -329.80319 -329.80319 0.025596807 0.002397229 0.061653935 0.012739257 -329.80319 0 Loop time of 0.519746 on 1 procs for 624 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 = -329.797771283 -329.803186133 -329.803186133 Force two-norm initial, final = 1.15503 8.20026e-05 Force max component initial, final = 1.11705 7.65426e-05 Final line search alpha, max atom move = 1 7.65426e-05 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42103 | 0.42103 | 0.42103 | 0.0 | 81.01 Neigh | 0.03784 | 0.03784 | 0.03784 | 0.0 | 7.28 Comm | 0.015855 | 0.015855 | 0.015855 | 0.0 | 3.05 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.0005846 | 0.0005846 | 0.0005846 | 0.0 | 0.11 Other | | 0.04434 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 106 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 859328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859328 -329.87415 -329.87415 -348.04538 13.321328 -26.689053 -1030.7684 -329.87415 0 859400 -329.88134 -329.88134 17.178822 43.882923 -12.860635 20.514178 -329.88134 0 859500 -329.88146 -329.88146 -11.805041 -14.192808 -19.46546 -1.7568562 -329.88146 0 859600 -329.88146 -329.88146 0.33314431 0.64754008 0.17105997 0.18083289 -329.88146 0 859700 -329.88146 -329.88146 -0.38579361 0.84102091 -0.91062242 -1.0877793 -329.88146 0 859800 -329.88146 -329.88146 0.0036254756 -0.092672838 0.02497948 0.078569785 -329.88146 0 859900 -329.88146 -329.88146 0.00092433053 0.001031612 0.0014465096 0.00029487002 -329.88146 0 860000 -329.88146 -329.88146 0.00041077412 0.00068941307 -0.0003918608 0.00093477009 -329.88146 0 860100 -329.88146 -329.88146 -2.7153151e-07 -2.6076631e-07 -2.7977227e-07 -2.7405595e-07 -329.88146 0 860167 -329.88146 -329.88146 -2.082934e-08 -2.4073989e-08 -2.320636e-08 -1.5207672e-08 -329.88146 0 Loop time of 0.636089 on 1 procs for 839 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.874152209 -329.881464039 -329.881464039 Force two-norm initial, final = 1.32227 5.46224e-11 Force max component initial, final = 1.27965 2.98721e-11 Final line search alpha, max atom move = 1 2.98721e-11 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52335 | 0.52335 | 0.52335 | 0.0 | 82.28 Neigh | 0.034303 | 0.034303 | 0.034303 | 0.0 | 5.39 Comm | 0.019821 | 0.019821 | 0.019821 | 0.0 | 3.12 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.02 Modify | 0.00076437 | 0.00076437 | 0.00076437 | 0.0 | 0.12 Other | | 0.0577 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 98 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 860167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 860167 -329.96164 -329.96164 -396.14579 -24.433502 -28.132818 -1135.8711 -329.96164 0 860200 -329.97053 -329.97053 -15.14492 -14.151778 -11.519787 -19.763196 -329.97053 0 860300 -329.97088 -329.97088 0.77617123 3.4200345 2.518234 -3.6097548 -329.97088 0 860400 -329.97088 -329.97088 2.0393356 1.6021796 3.0695976 1.4462297 -329.97088 0 860500 -329.97088 -329.97088 -0.65129908 -0.94285258 -1.3878718 0.37682711 -329.97088 0 860600 -329.97088 -329.97088 0.082695771 0.22893902 -0.34207919 0.36122748 -329.97088 0 860700 -329.97088 -329.97088 0.011165493 0.01009945 0.020680006 0.0027170245 -329.97088 0 860800 -329.97088 -329.97088 0.0018414123 0.0071221081 0.00012243008 -0.0017203013 -329.97088 0 860900 -329.97088 -329.97088 -6.1444484e-05 -6.0823196e-05 -6.212059e-05 -6.1389666e-05 -329.97088 0 860917 -329.97088 -329.97088 3.7321448e-06 -8.5983607e-05 -0.00010751362 0.00020469367 -329.97088 0 Loop time of 0.963078 on 1 procs for 750 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 = -329.961642825 -329.970879402 -329.970879402 Force two-norm initial, final = 1.4584 3.07073e-07 Force max component initial, final = 1.40966 2.54074e-07 Final line search alpha, max atom move = 1 2.54074e-07 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83914 | 0.83914 | 0.83914 | 0.0 | 87.13 Neigh | 0.024852 | 0.024852 | 0.024852 | 0.0 | 2.58 Comm | 0.017551 | 0.017551 | 0.017551 | 0.0 | 1.82 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00071311 | 0.00071311 | 0.00071311 | 0.0 | 0.07 Other | | 0.08068 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 Neighbor list builds = 66 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 860917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 860917 -330.05944 -330.05944 -427.38996 -58.864822 -23.93551 -1199.3695 -330.05944 0 861000 -330.07017 -330.07017 -46.56656 -70.687586 -58.274593 -10.737501 -330.07017 0 861100 -330.07028 -330.07028 0.62351673 -0.12918054 1.0891125 0.91061819 -330.07028 0 861200 -330.07028 -330.07028 -0.44181845 -1.2568468 -0.75255548 0.68394691 -330.07028 0 861300 -330.07028 -330.07028 -0.23206209 -0.23318622 -0.35548841 -0.10751164 -330.07028 0 861400 -330.07028 -330.07028 0.40957852 0.56114487 0.47449525 0.19309544 -330.07028 0 861500 -330.07028 -330.07028 0.018354434 0.043811547 0.03643237 -0.025180616 -330.07028 0 861600 -330.07028 -330.07028 0.0058062549 0.015669564 0.014111923 -0.012362723 -330.07028 0 861700 -330.07028 -330.07028 0.011907111 0.012730662 0.011291205 0.011699466 -330.07028 0 861770 -330.07028 -330.07028 5.9319362e-05 0.0004105877 -0.00017354772 -5.9081892e-05 -330.07028 0 Loop time of 0.719525 on 1 procs for 853 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 = -330.059441652 -330.070277737 -330.070277737 Force two-norm initial, final = 1.5434 5.68237e-07 Force max component initial, final = 1.48791 5.09078e-07 Final line search alpha, max atom move = 1 5.09078e-07 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59568 | 0.59568 | 0.59568 | 0.0 | 82.79 Neigh | 0.034216 | 0.034216 | 0.034216 | 0.0 | 4.76 Comm | 0.031931 | 0.031931 | 0.031931 | 0.0 | 4.44 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.02 Modify | 0.0007298 | 0.0007298 | 0.0007298 | 0.0 | 0.10 Other | | 0.0568 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 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 : 861770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 861770 -330.16432 -330.16432 -431.08287 -77.971612 -2.6291192 -1212.6479 -330.16432 0 861800 -330.17546 -330.17546 10.006946 -61.324044 138.1323 -46.787419 -330.17546 0 861900 -330.17607 -330.17607 -0.38767726 -1.8931842 1.461987 -0.73183458 -330.17607 0 862000 -330.17608 -330.17608 0.35161183 0.28364825 0.74055141 0.030635822 -330.17608 0 862100 -330.17608 -330.17608 0.33325405 0.57579621 -0.25290599 0.67687192 -330.17608 0 862200 -330.17608 -330.17608 0.28455437 0.23191945 -0.22691826 0.84866192 -330.17608 0 862300 -330.17608 -330.17608 -0.014129323 -0.0070460124 -0.026198651 -0.0091433064 -330.17608 0 862400 -330.17608 -330.17608 -1.1044772e-05 -0.018723086 -0.0075921211 0.026282073 -330.17608 0 862427 -330.17608 -330.17608 -0.014082346 0.0025794311 -0.024140675 -0.020685796 -330.17608 0 Loop time of 0.585184 on 1 procs for 657 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 = -330.164320168 -330.176079328 -330.176079328 Force two-norm initial, final = 1.56408 4.1954e-05 Force max component initial, final = 1.50381 2.9925e-05 Final line search alpha, max atom move = 1 2.9925e-05 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47879 | 0.47879 | 0.47879 | 0.0 | 81.82 Neigh | 0.03692 | 0.03692 | 0.03692 | 0.0 | 6.31 Comm | 0.017616 | 0.017616 | 0.017616 | 0.0 | 3.01 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.02 Modify | 0.00064325 | 0.00064325 | 0.00064325 | 0.0 | 0.11 Other | | 0.05108 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 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 : 862427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862427 -330.2703 -330.2703 -411.78726 -95.615803 33.420071 -1173.166 -330.2703 0 862500 -330.28197 -330.28197 -2.6466096 5.2715889 -0.59913916 -12.612278 -330.28197 0 862600 -330.28209 -330.28209 1.2365124 1.6098618 2.1936053 -0.093929968 -330.28209 0 862700 -330.28209 -330.28209 -0.883987 -0.56099003 -1.5710025 -0.51996844 -330.28209 0 862800 -330.28209 -330.28209 0.22071284 0.28904937 0.22947826 0.14361088 -330.28209 0 862900 -330.28209 -330.28209 0.047124036 0.05584381 0.042717009 0.042811289 -330.28209 0 863000 -330.28209 -330.28209 0.0058838298 0.018759847 0.010759272 -0.011867629 -330.28209 0 863096 -330.28209 -330.28209 -0.0081693642 -0.00982388 -0.0065111788 -0.0081730338 -330.28209 0 Loop time of 0.623729 on 1 procs for 669 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 = -330.270298651 -330.282092704 -330.282092704 Force two-norm initial, final = 1.51786 1.7909e-05 Force max component initial, final = 1.45431 1.21714e-05 Final line search alpha, max atom move = 1 1.21714e-05 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50078 | 0.50078 | 0.50078 | 0.0 | 80.29 Neigh | 0.060661 | 0.060661 | 0.060661 | 0.0 | 9.73 Comm | 0.016014 | 0.016014 | 0.016014 | 0.0 | 2.57 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00058436 | 0.00058436 | 0.00058436 | 0.0 | 0.09 Other | | 0.0456 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 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 : 863096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 863096 -330.36971 -330.36971 -376.05813 -129.87566 73.778677 -1072.0774 -330.36971 0 863100 -330.37312 -330.37312 -1030.9435 -1097.6418 -1857.5565 -137.63218 -330.37312 0 863200 -330.38042 -330.38042 -25.57824 -39.230468 -11.247937 -26.256315 -330.38042 0 863300 -330.38044 -330.38044 -1.1359286 -0.47385135 -1.6020593 -1.3318752 -330.38044 0 863400 -330.38044 -330.38044 -1.8254252 -0.18863017 -4.1149652 -1.1726802 -330.38044 0 863500 -330.38044 -330.38044 -0.060392661 -0.021853082 -0.17191442 0.012589516 -330.38044 0 863600 -330.38044 -330.38044 -0.16986301 -0.25437109 -0.12040133 -0.1348166 -330.38044 0 863700 -330.38044 -330.38044 -0.1179021 -0.18271276 -0.085022423 -0.085971118 -330.38044 0 863800 -330.38044 -330.38044 0.020436441 0.19131787 -0.42527425 0.2952657 -330.38044 0 863900 -330.38044 -330.38044 0.00012845875 0.0031308679 -0.0040941979 0.0013487062 -330.38044 0 864000 -330.38044 -330.38044 4.5648083e-05 5.762124e-05 3.4269541e-05 4.5053469e-05 -330.38044 0 864100 -330.38044 -330.38044 1.9340182e-08 6.5528251e-08 8.470229e-09 -1.5977933e-08 -330.38044 0 864104 -330.38044 -330.38044 -1.3957887e-07 -1.5434844e-07 -1.8238797e-07 -8.2000194e-08 -330.38044 0 Loop time of 0.761518 on 1 procs for 1008 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 = -330.369707887 -330.380437816 -330.380437816 Force two-norm initial, final = 1.39671 3.27794e-10 Force max component initial, final = 1.32854 2.25919e-10 Final line search alpha, max atom move = 1 2.25919e-10 Iterations, force evaluations = 1008 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63641 | 0.63641 | 0.63641 | 0.0 | 83.57 Neigh | 0.0299 | 0.0299 | 0.0299 | 0.0 | 3.93 Comm | 0.023307 | 0.023307 | 0.023307 | 0.0 | 3.06 Output | 0.00020647 | 0.00020647 | 0.00020647 | 0.0 | 0.03 Modify | 0.00089073 | 0.00089073 | 0.00089073 | 0.0 | 0.12 Other | | 0.0708 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 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 : 864104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864104 -330.45431 -330.45431 -314.88658 -172.43155 114.21159 -886.43979 -330.45431 0 864200 -330.4625 -330.4625 -23.155652 -38.971423 -27.687334 -2.8081992 -330.4625 0 864300 -330.46258 -330.46258 1.2857864 1.4494239 1.7032507 0.70468462 -330.46258 0 864400 -330.46258 -330.46258 0.59148183 1.0532831 0.44115272 0.28000965 -330.46258 0 864500 -330.46258 -330.46258 1.5026464 1.6811265 0.64566797 2.1811446 -330.46258 0 864553 -330.46258 -330.46258 -0.092404363 -0.091591239 -0.087289945 -0.098331905 -330.46258 0 Loop time of 0.379636 on 1 procs for 449 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 = -330.454305577 -330.462576778 -330.462576778 Force two-norm initial, final = 1.17488 0.000219814 Force max component initial, final = 1.09816 0.000121855 Final line search alpha, max atom move = 1 0.000121855 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29813 | 0.29813 | 0.29813 | 0.0 | 78.53 Neigh | 0.033255 | 0.033255 | 0.033255 | 0.0 | 8.76 Comm | 0.01201 | 0.01201 | 0.01201 | 0.0 | 3.16 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.02 Modify | 0.00044656 | 0.00044656 | 0.00044656 | 0.0 | 0.12 Other | | 0.03573 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 864553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864553 -330.51647 -330.51647 -211.74803 -194.80033 154.19024 -594.63402 -330.51647 0 864600 -330.52077 -330.52077 10.211023 27.228833 16.599023 -13.194787 -330.52077 0 864700 -330.52089 -330.52089 -3.3837538 1.7911976 -4.1920422 -7.7504167 -330.52089 0 864800 -330.52089 -330.52089 -1.2487309 -1.1286054 -2.159972 -0.45761521 -330.52089 0 864900 -330.52089 -330.52089 -0.17816444 -0.18407342 -0.066191119 -0.28422879 -330.52089 0 865000 -330.52089 -330.52089 0.014727415 0.019028567 0.019382341 0.0057713386 -330.52089 0 865100 -330.52089 -330.52089 0.038285721 0.071124611 0.01968339 0.024049161 -330.52089 0 865200 -330.52089 -330.52089 0.00099084418 -0.00025372411 0.0035678367 -0.00034158006 -330.52089 0 865300 -330.52089 -330.52089 2.6950007e-05 2.293297e-05 1.8982661e-05 3.8934388e-05 -330.52089 0 865395 -330.52089 -330.52089 -6.5737224e-09 -3.5077796e-07 2.7842703e-07 5.2629763e-08 -330.52089 0 Loop time of 0.660954 on 1 procs for 842 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 = -330.516468548 -330.520894982 -330.520894982 Force two-norm initial, final = 0.830275 5.60295e-10 Force max component initial, final = 0.736467 4.34385e-10 Final line search alpha, max atom move = 1 4.34385e-10 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54515 | 0.54515 | 0.54515 | 0.0 | 82.48 Neigh | 0.036753 | 0.036753 | 0.036753 | 0.0 | 5.56 Comm | 0.019948 | 0.019948 | 0.019948 | 0.0 | 3.02 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.02 Modify | 0.00072503 | 0.00072503 | 0.00072503 | 0.0 | 0.11 Other | | 0.05823 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 865395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865395 -330.55154 -330.55154 -86.766812 -190.33159 190.29355 -260.2624 -330.55154 0 865400 -330.55218 -330.55218 -101.70297 75.870522 15.221537 -396.20097 -330.55218 0 865500 -330.55257 -330.55257 -16.83694 -16.726079 -23.979907 -9.8048335 -330.55257 0 865600 -330.55258 -330.55258 0.25298258 -0.13093676 -0.403082 1.2929665 -330.55258 0 865700 -330.55258 -330.55258 -0.31724492 -0.70846248 -0.70269722 0.45942495 -330.55258 0 865800 -330.55258 -330.55258 -0.18502373 -0.49242344 0.081628615 -0.14427637 -330.55258 0 865900 -330.55258 -330.55258 -0.024493403 -0.023682053 -0.027317655 -0.022480502 -330.55258 0 866000 -330.55258 -330.55258 -0.11905997 -0.0611865 -0.15747883 -0.13851457 -330.55258 0 866014 -330.55258 -330.55258 -0.028752395 0.013765385 -0.063084584 -0.036937984 -330.55258 0 Loop time of 0.495068 on 1 procs for 619 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.551543715 -330.552582804 -330.552582804 Force two-norm initial, final = 0.475795 0.000109654 Force max component initial, final = 0.322277 7.80848e-05 Final line search alpha, max atom move = 1 7.80848e-05 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39958 | 0.39958 | 0.39958 | 0.0 | 80.71 Neigh | 0.034004 | 0.034004 | 0.034004 | 0.0 | 6.87 Comm | 0.01579 | 0.01579 | 0.01579 | 0.0 | 3.19 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.04 Modify | 0.00055742 | 0.00055742 | 0.00055742 | 0.0 | 0.11 Other | | 0.04492 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 866014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 866014 -330.56039 -330.56039 -14.541901 -207.24221 213.42575 -49.809245 -330.56039 0 866100 -330.56052 -330.56052 0.0018883508 1.4025747 -0.96960547 -0.42730414 -330.56052 0 866200 -330.56052 -330.56052 -0.087759894 -0.76231222 -0.57478295 1.0738155 -330.56052 0 866300 -330.56052 -330.56052 0.0029327478 -0.050585164 0.18003447 -0.12065106 -330.56052 0 866400 -330.56052 -330.56052 -0.0012866151 0.0063244569 0.0078654372 -0.018049739 -330.56052 0 866500 -330.56052 -330.56052 -0.0023416315 -0.0016004334 -0.0018484806 -0.0035759803 -330.56052 0 866600 -330.56052 -330.56052 -0.0005634903 -0.00045250565 -0.00064354436 -0.00059442089 -330.56052 0 866700 -330.56052 -330.56052 6.7452751e-09 -1.580664e-07 -2.6022341e-07 4.3852563e-07 -330.56052 0 866800 -330.56052 -330.56052 -3.7148352e-08 -1.6504935e-07 3.0222541e-08 2.3381754e-08 -330.56052 0 866860 -330.56052 -330.56052 -7.8711388e-10 1.9980779e-10 -3.0781821e-10 -2.2533312e-09 -330.56052 0 Loop time of 0.630703 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 = -330.56039284 -330.560521829 -330.560521829 Force two-norm initial, final = 0.374338 4.29421e-12 Force max component initial, final = 0.264257 2.79008e-12 Final line search alpha, max atom move = 1 2.79008e-12 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54447 | 0.54447 | 0.54447 | 0.0 | 86.33 Neigh | 0.0064156 | 0.0064156 | 0.0064156 | 0.0 | 1.02 Comm | 0.018535 | 0.018535 | 0.018535 | 0.0 | 2.94 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.03 Modify | 0.00075984 | 0.00075984 | 0.00075984 | 0.0 | 0.12 Other | | 0.06035 | | | 9.57 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: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 866860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 866860 -330.54867 -330.54867 22.517229 -230.61838 222.33417 75.835901 -330.54867 0 866900 -330.54884 -330.54884 0.48659781 0.7283519 1.2594425 -0.52800099 -330.54884 0 867000 -330.54884 -330.54884 0.36396824 -0.23643344 0.21909856 1.1092396 -330.54884 0 867100 -330.54884 -330.54884 0.72146896 0.4470973 1.556925 0.16038459 -330.54884 0 867200 -330.54884 -330.54884 0.12774019 0.3487039 -0.078136799 0.11265347 -330.54884 0 867300 -330.54884 -330.54884 -0.014239489 -0.016806887 0.027198977 -0.053110558 -330.54884 0 867400 -330.54884 -330.54884 -0.00035329927 0.0020851455 -0.0023611188 -0.00078392451 -330.54884 0 867500 -330.54884 -330.54884 -1.2894701e-05 -1.331466e-05 -1.1110472e-05 -1.4258972e-05 -330.54884 0 867546 -330.54884 -330.54884 -1.4520883e-06 1.0582354e-05 7.4279972e-06 -2.2366616e-05 -330.54884 0 Loop time of 0.499444 on 1 procs for 686 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 = -330.548672093 -330.548843882 -330.548843882 Force two-norm initial, final = 0.408962 3.21206e-08 Force max component initial, final = 0.285541 2.76921e-08 Final line search alpha, max atom move = 1 2.76921e-08 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43212 | 0.43212 | 0.43212 | 0.0 | 86.52 Neigh | 0.0045292 | 0.0045292 | 0.0045292 | 0.0 | 0.91 Comm | 0.014495 | 0.014495 | 0.014495 | 0.0 | 2.90 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00064921 | 0.00064921 | 0.00064921 | 0.0 | 0.13 Other | | 0.04753 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 867546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867546 -330.52246 -330.52246 47.317732 -237.02495 216.36535 162.6128 -330.52246 0 867600 -330.5229 -330.5229 1.1335148 0.74150216 0.73684836 1.9221938 -330.5229 0 867700 -330.5229 -330.5229 -0.22871965 0.056012637 0.10989077 -0.85206236 -330.5229 0 867800 -330.5229 -330.5229 -0.092474276 0.019303965 -0.21407569 -0.082651105 -330.5229 0 867900 -330.5229 -330.5229 -0.14560178 -0.1539974 -0.14686402 -0.13594393 -330.5229 0 868000 -330.5229 -330.5229 -0.00035334484 -0.00065776569 -0.00030464742 -9.7621428e-05 -330.5229 0 868100 -330.5229 -330.5229 -0.0016150824 -0.0022893966 -0.0010079895 -0.0015478611 -330.5229 0 868182 -330.5229 -330.5229 -3.8737972e-06 2.4453574e-06 -1.0801595e-05 -3.265154e-06 -330.5229 0 Loop time of 0.482021 on 1 procs for 636 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 = -330.522460519 -330.522904624 -330.522904624 Force two-norm initial, final = 0.450497 4.1852e-08 Force max component initial, final = 0.293479 1.33715e-08 Final line search alpha, max atom move = 1 1.33715e-08 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41549 | 0.41549 | 0.41549 | 0.0 | 86.20 Neigh | 0.0077863 | 0.0077863 | 0.0077863 | 0.0 | 1.62 Comm | 0.013741 | 0.013741 | 0.013741 | 0.0 | 2.85 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.03 Modify | 0.00056386 | 0.00056386 | 0.00056386 | 0.0 | 0.12 Other | | 0.04428 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 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 : 868182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 868182 -330.48786 -330.48786 66.703484 -224.70604 202.15721 222.65928 -330.48786 0 868200 -330.48849 -330.48849 -8.6290507 -10.732438 -5.1926578 -9.962056 -330.48849 0 868300 -330.48854 -330.48854 0.60474034 0.31346794 0.18415193 1.3166012 -330.48854 0 868400 -330.48854 -330.48854 -0.11955559 -0.20209574 -0.055863957 -0.10070706 -330.48854 0 868500 -330.48854 -330.48854 -0.04259598 -0.11476243 0.039680691 -0.052706206 -330.48854 0 868600 -330.48854 -330.48854 -0.32173321 0.26950195 -0.51997228 -0.7147293 -330.48854 0 868700 -330.48854 -330.48854 -0.00080317995 0.0027351965 0.029311773 -0.034456509 -330.48854 0 868800 -330.48854 -330.48854 0.0010080329 0.0019320085 0.0010690111 2.3078948e-05 -330.48854 0 868900 -330.48854 -330.48854 2.7833941e-05 2.6011253e-05 2.6061596e-05 3.1428975e-05 -330.48854 0 868984 -330.48854 -330.48854 -1.125014e-08 -1.1984262e-08 -1.4897519e-08 -6.8686391e-09 -330.48854 0 Loop time of 0.612027 on 1 procs for 802 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 = -330.487856983 -330.488536062 -330.488536062 Force two-norm initial, final = 0.473658 2.76813e-11 Force max component initial, final = 0.278239 1.84439e-11 Final line search alpha, max atom move = 1 1.84439e-11 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52488 | 0.52488 | 0.52488 | 0.0 | 85.76 Neigh | 0.011835 | 0.011835 | 0.011835 | 0.0 | 1.93 Comm | 0.017846 | 0.017846 | 0.017846 | 0.0 | 2.92 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.03 Modify | 0.00077677 | 0.00077677 | 0.00077677 | 0.0 | 0.13 Other | | 0.05654 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 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 : 868984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 868984 -330.45033 -330.45033 79.345738 -191.86765 179.75571 250.14915 -330.45033 0 869000 -330.45104 -330.45104 21.247739 52.340555 30.318503 -18.915842 -330.45104 0 869100 -330.45113 -330.45113 -0.77858805 -0.72978984 -1.1040988 -0.50187549 -330.45113 0 869200 -330.45113 -330.45113 -0.061885866 -0.19690596 -0.026609025 0.037857388 -330.45113 0 869300 -330.45113 -330.45113 -0.092276528 -0.1141298 -0.16925385 0.0065540627 -330.45113 0 869400 -330.45113 -330.45113 -0.00039399319 0.00070701604 -0.0029731583 0.0010841627 -330.45113 0 869454 -330.45113 -330.45113 -0.001505473 -0.0010038858 -0.001292671 -0.0022198623 -330.45113 0 Loop time of 0.357588 on 1 procs for 470 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 = -330.450326388 -330.45112851 -330.45112851 Force two-norm initial, final = 0.460656 3.42024e-06 Force max component initial, final = 0.309761 2.74856e-06 Final line search alpha, max atom move = 1 2.74856e-06 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28821 | 0.28821 | 0.28821 | 0.0 | 80.60 Neigh | 0.026164 | 0.026164 | 0.026164 | 0.0 | 7.32 Comm | 0.011344 | 0.011344 | 0.011344 | 0.0 | 3.17 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.04 Modify | 0.0004499 | 0.0004499 | 0.0004499 | 0.0 | 0.13 Other | | 0.03129 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14798 ave 14798 max 14798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14798 Ave neighs/atom = 127.569 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 : 869454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869454 -330.41476 -330.41476 82.236737 -132.48458 146.16591 233.02888 -330.41476 0 869500 -330.41542 -330.41542 -4.0514167 -1.6820639 3.8093956 -14.281582 -330.41542 0 869600 -330.41543 -330.41543 -0.68161755 -0.19081447 -0.76546781 -1.0885704 -330.41543 0 869700 -330.41543 -330.41543 -1.3086147 -0.91306044 -2.2896116 -0.72317224 -330.41543 0 869800 -330.41543 -330.41543 -0.40467305 -0.39255618 -0.48519186 -0.33627111 -330.41543 0 869900 -330.41543 -330.41543 0.0042050547 0.0048541151 0.0093633476 -0.0016022986 -330.41543 0 870000 -330.41543 -330.41543 0.0038116094 -0.0044077307 0.016032798 -0.00019023877 -330.41543 0 870100 -330.41543 -330.41543 3.3432559e-05 1.5054375e-05 2.1016617e-05 6.4226684e-05 -330.41543 0 870123 -330.41543 -330.41543 -3.1911906e-05 1.1375704e-05 -3.915404e-05 -6.7957382e-05 -330.41543 0 Loop time of 0.569904 on 1 procs for 669 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 = -330.414759646 -330.41543292 -330.41543292 Force two-norm initial, final = 0.389917 1.00258e-07 Force max component initial, final = 0.288581 8.41507e-08 Final line search alpha, max atom move = 1 8.41507e-08 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49457 | 0.49457 | 0.49457 | 0.0 | 86.78 Neigh | 0.014794 | 0.014794 | 0.014794 | 0.0 | 2.60 Comm | 0.014615 | 0.014615 | 0.014615 | 0.0 | 2.56 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00059605 | 0.00059605 | 0.00059605 | 0.0 | 0.10 Other | | 0.04521 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 870123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 870123 -330.3852 -330.3852 79.776356 -50.15934 106.10686 183.38154 -330.3852 0 870200 -330.38562 -330.38562 5.5482747 -0.51286219 6.2659227 10.891763 -330.38562 0 870300 -330.38562 -330.38562 0.23096608 0.62974853 -0.12080305 0.18395276 -330.38562 0 870400 -330.38562 -330.38562 -0.08134443 -0.0013739437 -0.32244558 0.079786237 -330.38562 0 870500 -330.38562 -330.38562 0.05731748 0.039408131 0.072014957 0.060529352 -330.38562 0 870600 -330.38562 -330.38562 0.00010420122 8.4414038e-05 1.8228438e-05 0.0002099612 -330.38562 0 870700 -330.38562 -330.38562 1.922538e-07 7.7164773e-06 2.5455762e-06 -9.6852921e-06 -330.38562 0 870743 -330.38562 -330.38562 -2.6259852e-09 -1.819859e-09 -3.6874048e-09 -2.3706918e-09 -330.38562 0 Loop time of 0.45895 on 1 procs for 620 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.385201486 -330.385622656 -330.385622656 Force two-norm initial, final = 0.280555 1.40104e-11 Force max component initial, final = 0.227115 4.56695e-12 Final line search alpha, max atom move = 1 4.56695e-12 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38736 | 0.38736 | 0.38736 | 0.0 | 84.40 Neigh | 0.013596 | 0.013596 | 0.013596 | 0.0 | 2.96 Comm | 0.013826 | 0.013826 | 0.013826 | 0.0 | 3.01 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00058317 | 0.00058317 | 0.00058317 | 0.0 | 0.13 Other | | 0.04347 | | | 9.47 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: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 870743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 870743 -330.36481 -330.36481 62.28236 12.825653 62.486542 111.53489 -330.36481 0 870800 -330.36499 -330.36499 -0.24118854 -0.5559331 -0.56253104 0.39489852 -330.36499 0 870900 -330.36499 -330.36499 -0.48069233 -0.32880373 -0.37004649 -0.74322677 -330.36499 0 871000 -330.36499 -330.36499 0.11011267 -0.1567744 0.058364012 0.42874839 -330.36499 0 871100 -330.36499 -330.36499 0.0064843246 -0.032680472 -0.0034326395 0.055566086 -330.36499 0 871200 -330.36499 -330.36499 -0.016914701 -0.012290433 -0.022908609 -0.015545061 -330.36499 0 871300 -330.36499 -330.36499 -3.1011286e-05 5.3009064e-05 -7.2676249e-05 -7.3366674e-05 -330.36499 0 871400 -330.36499 -330.36499 4.1780526e-05 4.1513686e-05 4.6234409e-05 3.7593482e-05 -330.36499 0 871500 -330.36499 -330.36499 4.880274e-07 -2.1869225e-07 1.1005946e-06 5.8217983e-07 -330.36499 0 871511 -330.36499 -330.36499 3.365107e-06 2.4213509e-06 4.2932139e-06 3.3807564e-06 -330.36499 0 Loop time of 0.553198 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 = -330.364807733 -330.364991156 -330.364991156 Force two-norm initial, final = 0.167405 7.41673e-09 Force max component initial, final = 0.138145 5.31779e-09 Final line search alpha, max atom move = 1 5.31779e-09 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47314 | 0.47314 | 0.47314 | 0.0 | 85.53 Neigh | 0.011107 | 0.011107 | 0.011107 | 0.0 | 2.01 Comm | 0.016466 | 0.016466 | 0.016466 | 0.0 | 2.98 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.03 Modify | 0.00073147 | 0.00073147 | 0.00073147 | 0.0 | 0.13 Other | | 0.05161 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 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 : 871511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 871511 -330.35536 -330.35536 14.112185 12.76318 13.217726 16.35565 -330.35536 0 871600 -330.35538 -330.35538 -2.3823324 -2.3374201 -2.4335239 -2.3760533 -330.35538 0 871700 -330.35538 -330.35538 2.201489 2.1500984 2.2140372 2.2403316 -330.35538 0 871800 -330.35538 -330.35538 -0.32152277 -0.39026062 -0.3755281 -0.19877959 -330.35538 0 871900 -330.35538 -330.35538 -0.0014030007 -0.00065533669 -0.0016316448 -0.0019220205 -330.35538 0 872000 -330.35538 -330.35538 7.5231871e-06 4.1272142e-06 7.8813706e-06 1.0560977e-05 -330.35538 0 872005 -330.35538 -330.35538 1.7519694e-06 1.4249848e-06 1.1807862e-05 -7.9769383e-06 -330.35538 0 Loop time of 0.356327 on 1 procs for 494 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 = -330.355356595 -330.355381435 -330.355381435 Force two-norm initial, final = 0.0363626 3.28211e-08 Force max component initial, final = 0.020259 1.46261e-08 Final line search alpha, max atom move = 1 1.46261e-08 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30475 | 0.30475 | 0.30475 | 0.0 | 85.52 Neigh | 0.0078053 | 0.0078053 | 0.0078053 | 0.0 | 2.19 Comm | 0.010368 | 0.010368 | 0.010368 | 0.0 | 2.91 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.00041938 | 0.00041938 | 0.00041938 | 0.0 | 0.12 Other | | 0.03291 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 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 : 872005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872005 -330.35727 -330.35727 -49.664482 -25.844113 -37.346588 -85.802745 -330.35727 0 872100 -330.35732 -330.35732 -1.1565354 1.0178821 -2.8458993 -1.641589 -330.35732 0 872200 -330.35732 -330.35732 -0.50567822 -0.51360089 -1.5483415 0.54490771 -330.35732 0 872300 -330.35733 -330.35733 -0.57199007 -0.56461385 0.74290542 -1.8942618 -330.35733 0 872400 -330.35733 -330.35733 -0.2659572 -0.35719804 -0.095176032 -0.34549753 -330.35733 0 872500 -330.35733 -330.35733 -0.12137463 -0.27848528 0.067213136 -0.15285175 -330.35733 0 872600 -330.35733 -330.35733 -0.071295601 -0.062666758 -0.0892863 -0.061933746 -330.35733 0 872700 -330.35733 -330.35733 -0.051951013 0.019542318 -0.096127674 -0.079267683 -330.35733 0 872800 -330.35733 -330.35733 0.0039791547 0.0056967928 -0.001230509 0.0074711802 -330.35733 0 872900 -330.35733 -330.35733 1.8380299e-05 -8.8322305e-05 0.00012952889 1.3934316e-05 -330.35733 0 873000 -330.35733 -330.35733 3.6256869e-07 -1.551151e-06 5.030319e-07 2.1358252e-06 -330.35733 0 873100 -330.35733 -330.35733 -3.02687e-09 -8.0251671e-09 -7.9069558e-09 6.8515129e-09 -330.35733 0 873148 -330.35733 -330.35733 -1.7566817e-08 -2.0848373e-08 -1.3038037e-08 -1.8814041e-08 -330.35733 0 Loop time of 0.84836 on 1 procs for 1143 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.357267693 -330.357325842 -330.357325842 Force two-norm initial, final = 0.12245 4.08603e-11 Force max component initial, final = 0.106281 2.58232e-11 Final line search alpha, max atom move = 1 2.58232e-11 Iterations, force evaluations = 1143 2286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73092 | 0.73092 | 0.73092 | 0.0 | 86.16 Neigh | 0.0089276 | 0.0089276 | 0.0089276 | 0.0 | 1.05 Comm | 0.025035 | 0.025035 | 0.025035 | 0.0 | 2.95 Output | 0.00021648 | 0.00021648 | 0.00021648 | 0.0 | 0.03 Modify | 0.0010967 | 0.0010967 | 0.0010967 | 0.0 | 0.13 Other | | 0.08216 | | | 9.68 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: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 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 : 873148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873148 -330.37024 -330.37024 -99.560937 -33.293357 -85.087562 -180.30189 -330.37024 0 873200 -330.37051 -330.37051 14.783184 2.7739404 28.725755 12.849857 -330.37051 0 873300 -330.37052 -330.37052 0.81206625 -0.67634624 4.1827857 -1.0702407 -330.37052 0 873400 -330.37052 -330.37052 -0.043933271 0.36525135 -0.62153155 0.12448039 -330.37052 0 873500 -330.37052 -330.37052 -0.016774212 0.050334103 -0.22734357 0.12668683 -330.37052 0 873600 -330.37052 -330.37052 0.0013522244 0.00066015696 0.0062335426 -0.0028370264 -330.37052 0 873700 -330.37052 -330.37052 -0.00057301697 8.0091847e-05 -0.00092605939 -0.00087308338 -330.37052 0 873800 -330.37052 -330.37052 -3.1667539e-06 -3.7604071e-06 -4.6398784e-06 -1.0999761e-06 -330.37052 0 873900 -330.37052 -330.37052 1.0524884e-07 -3.5241914e-07 4.4981001e-07 2.1835565e-07 -330.37052 0 873959 -330.37052 -330.37052 7.1125791e-09 -8.7735772e-09 2.002254e-08 1.0088775e-08 -330.37052 0 Loop time of 0.756782 on 1 procs for 811 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 = -330.370238822 -330.370521777 -330.370521777 Force two-norm initial, final = 0.256344 3.4556e-11 Force max component initial, final = 0.223323 2.47975e-11 Final line search alpha, max atom move = 1 2.47975e-11 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66086 | 0.66086 | 0.66086 | 0.0 | 87.33 Neigh | 0.021209 | 0.021209 | 0.021209 | 0.0 | 2.80 Comm | 0.018223 | 0.018223 | 0.018223 | 0.0 | 2.41 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.02 Modify | 0.00070882 | 0.00070882 | 0.00070882 | 0.0 | 0.09 Other | | 0.05565 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 873959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873959 -330.39288 -330.39288 -123.25713 19.918253 -128.7025 -260.98715 -330.39288 0 874000 -330.39345 -330.39345 -2.8085026 -3.5553362 -3.1924463 -1.6777251 -330.39345 0 874100 -330.39348 -330.39348 -2.5245743 0.65659595 -5.8715244 -2.3587946 -330.39348 0 874200 -330.39348 -330.39348 0.106884 0.18233983 0.48612444 -0.34781228 -330.39348 0 874300 -330.39348 -330.39348 -0.0075270103 -0.013585426 -0.10113103 0.092135428 -330.39348 0 874400 -330.39348 -330.39348 0.00022223409 0.00074001024 0.00010101872 -0.00017432669 -330.39348 0 874500 -330.39348 -330.39348 -3.6206987e-06 -2.2921436e-06 -7.7831666e-06 -7.8678576e-07 -330.39348 0 874534 -330.39348 -330.39348 1.4417196e-06 -5.6995959e-07 3.3038854e-06 1.591233e-06 -330.39348 0 Loop time of 0.48663 on 1 procs for 575 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 = -330.392882417 -330.393479962 -330.393479962 Force two-norm initial, final = 0.370413 4.61275e-09 Force max component initial, final = 0.323229 4.09143e-09 Final line search alpha, max atom move = 1 4.09143e-09 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38405 | 0.38405 | 0.38405 | 0.0 | 78.92 Neigh | 0.019831 | 0.019831 | 0.019831 | 0.0 | 4.08 Comm | 0.013578 | 0.013578 | 0.013578 | 0.0 | 2.79 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.016634 | 0.016634 | 0.016634 | 0.0 | 3.42 Other | | 0.05241 | | | 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: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 874534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 874534 -330.42249 -330.42249 -131.19944 94.637165 -166.94932 -321.28617 -330.42249 0 874600 -330.4234 -330.4234 -5.25079 -12.488145 5.00585 -8.2700747 -330.4234 0 874700 -330.42343 -330.42343 0.36998176 0.35433428 0.59367766 0.16193335 -330.42343 0 874800 -330.42343 -330.42343 -0.27471996 -0.76564357 0.3945146 -0.4530309 -330.42343 0 874900 -330.42343 -330.42343 -0.096130049 -0.092988487 -0.088462172 -0.10693949 -330.42343 0 875000 -330.42343 -330.42343 -0.027199587 -0.044338392 -0.018032059 -0.019228309 -330.42343 0 875100 -330.42343 -330.42343 -0.0050509372 -0.0067102399 -0.0045200899 -0.003922482 -330.42343 0 875200 -330.42343 -330.42343 -0.00018670471 -0.00021404935 -6.6554794e-05 -0.00027950998 -330.42343 0 875300 -330.42343 -330.42343 5.6289072e-10 1.2636805e-08 -4.6690319e-08 3.5742187e-08 -330.42343 0 875342 -330.42343 -330.42343 3.2172683e-10 3.4706719e-08 6.5236723e-08 -9.8978262e-08 -330.42343 0 Loop time of 0.621696 on 1 procs for 808 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 = -330.422491969 -330.423430179 -330.423430179 Force two-norm initial, final = 0.474068 1.78916e-10 Force max component initial, final = 0.39786 1.22581e-10 Final line search alpha, max atom move = 1 1.22581e-10 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52288 | 0.52288 | 0.52288 | 0.0 | 84.10 Neigh | 0.022614 | 0.022614 | 0.022614 | 0.0 | 3.64 Comm | 0.018577 | 0.018577 | 0.018577 | 0.0 | 2.99 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.02 Modify | 0.00074363 | 0.00074363 | 0.00074363 | 0.0 | 0.12 Other | | 0.05673 | | | 9.13 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: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 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 : 875342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875342 -330.45562 -330.45562 -137.32434 149.23494 -201.66743 -359.54052 -330.45562 0 875400 -330.45678 -330.45678 34.830462 52.07753 16.769998 35.643857 -330.45678 0 875500 -330.45685 -330.45685 0.39390618 5.4789909 -4.6007619 0.30348955 -330.45685 0 875600 -330.45685 -330.45685 0.4011135 0.81198931 0.84598256 -0.45463137 -330.45685 0 875700 -330.45685 -330.45685 -0.01226847 -0.038957624 -0.037618348 0.039770561 -330.45685 0 875800 -330.45685 -330.45685 -0.0002299106 -0.00023881109 -0.00035996436 -9.0956356e-05 -330.45685 0 875900 -330.45685 -330.45685 3.5802478e-07 5.3507707e-07 3.735735e-07 1.6542376e-07 -330.45685 0 875921 -330.45685 -330.45685 -1.5990571e-08 2.7803464e-07 4.5747971e-07 -7.8348606e-07 -330.45685 0 Loop time of 0.469104 on 1 procs for 579 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 = -330.455617411 -330.456847423 -330.456847423 Force two-norm initial, final = 0.553708 1.18213e-09 Force max component initial, final = 0.445175 9.70233e-10 Final line search alpha, max atom move = 1 9.70233e-10 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38591 | 0.38591 | 0.38591 | 0.0 | 82.26 Neigh | 0.027803 | 0.027803 | 0.027803 | 0.0 | 5.93 Comm | 0.014296 | 0.014296 | 0.014296 | 0.0 | 3.05 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.02 Modify | 0.00053215 | 0.00053215 | 0.00053215 | 0.0 | 0.11 Other | | 0.04047 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 Neighbor list builds = 73 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 : 875921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875921 -330.48818 -330.48818 -131.37565 184.5493 -228.15943 -350.51682 -330.48818 0 876000 -330.48933 -330.48933 -8.1194352 -7.5356084 -11.86202 -4.9606777 -330.48933 0 876100 -330.48938 -330.48938 -2.3905691 -2.2979891 -2.8341688 -2.0395495 -330.48938 0 876200 -330.48939 -330.48939 -0.18925131 -0.31062918 -0.090538706 -0.16658605 -330.48939 0 876300 -330.48939 -330.48939 -0.22229337 -0.38438785 -0.17695298 -0.10553929 -330.48939 0 876400 -330.48939 -330.48939 -0.00027972857 1.5171256e-05 -0.00031138834 -0.00054296864 -330.48939 0 876500 -330.48939 -330.48939 -0.00013831227 -7.454111e-05 -0.00016943196 -0.00017096372 -330.48939 0 876600 -330.48939 -330.48939 -6.1768147e-06 -1.258533e-05 -3.2090281e-06 -2.7360861e-06 -330.48939 0 876683 -330.48939 -330.48939 1.595084e-08 -1.468252e-07 7.5295933e-07 -5.5828161e-07 -330.48939 0 Loop time of 0.630805 on 1 procs for 762 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 = -330.488184847 -330.489385263 -330.489385263 Force two-norm initial, final = 0.575385 1.24003e-09 Force max component initial, final = 0.433942 9.32199e-10 Final line search alpha, max atom move = 1 9.32199e-10 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51206 | 0.51206 | 0.51206 | 0.0 | 81.18 Neigh | 0.047143 | 0.047143 | 0.047143 | 0.0 | 7.47 Comm | 0.018146 | 0.018146 | 0.018146 | 0.0 | 2.88 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.00062323 | 0.00062323 | 0.00062323 | 0.0 | 0.10 Other | | 0.05271 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 876683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876683 -330.51466 -330.51466 -101.20962 213.09743 -243.46749 -273.25882 -330.51466 0 876700 -330.51526 -330.51526 26.588338 28.869564 38.303066 12.592386 -330.51526 0 876800 -330.51543 -330.51543 -6.8977078 -15.308585 1.5767449 -6.9612833 -330.51543 0 876900 -330.51544 -330.51544 -1.8662328 -4.1418256 -2.7849354 1.3280626 -330.51544 0 877000 -330.51544 -330.51544 -0.52143353 0.24317084 -1.0431037 -0.76436777 -330.51544 0 877085 -330.51544 -330.51544 0.020717825 0.026335334 0.018197616 0.017620526 -330.51544 0 Loop time of 0.304739 on 1 procs for 402 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.514659741 -330.515436125 -330.515436125 Force two-norm initial, final = 0.530291 4.97654e-05 Force max component initial, final = 0.338249 3.25835e-05 Final line search alpha, max atom move = 1 3.25835e-05 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24686 | 0.24686 | 0.24686 | 0.0 | 81.01 Neigh | 0.02009 | 0.02009 | 0.02009 | 0.0 | 6.59 Comm | 0.0096726 | 0.0096726 | 0.0096726 | 0.0 | 3.17 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.02 Modify | 0.00034022 | 0.00034022 | 0.00034022 | 0.0 | 0.11 Other | | 0.0277 | | | 9.09 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: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 877085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877085 -330.52796 -330.52796 -49.336804 235.28077 -249.58205 -133.70914 -330.52796 0 877100 -330.52821 -330.52821 -1.5759253 5.3709521 -3.1771891 -6.9215388 -330.52821 0 877200 -330.52825 -330.52825 -4.4715126 -2.5917845 -5.7717106 -5.0510426 -330.52825 0 877300 -330.52825 -330.52825 0.49499451 -0.68295791 1.1247679 1.0431736 -330.52825 0 877400 -330.52825 -330.52825 -0.16517372 -0.63298801 -0.4236544 0.56112126 -330.52825 0 877500 -330.52825 -330.52825 -0.064192521 -0.11039574 -0.028113224 -0.054068601 -330.52825 0 877600 -330.52825 -330.52825 -0.12806373 0.047325739 -0.27060304 -0.16091389 -330.52825 0 877700 -330.52825 -330.52825 -0.085937506 0.024356139 -0.20510995 -0.077058704 -330.52825 0 877800 -330.52825 -330.52825 0.00081485327 0.0097589786 -0.01264972 0.0053353012 -330.52825 0 877900 -330.52825 -330.52825 4.0231053e-05 0.00014599598 -0.00067511961 0.00064981679 -330.52825 0 878000 -330.52825 -330.52825 -1.6053764e-05 -5.9755292e-05 -2.6192453e-06 1.4213244e-05 -330.52825 0 878100 -330.52825 -330.52825 -1.0157344e-06 -8.0187731e-07 -2.0788348e-06 -1.6649114e-07 -330.52825 0 878200 -330.52825 -330.52825 2.4321352e-09 7.6878957e-08 -1.4521789e-07 7.5635335e-08 -330.52825 0 878300 -330.52825 -330.52825 -1.2547907e-08 -2.3824519e-09 -2.0064499e-08 -1.5196771e-08 -330.52825 0 878316 -330.52825 -330.52825 -5.4419214e-09 -1.3256665e-08 1.3903453e-09 -4.459445e-09 -330.52825 0 Loop time of 0.926093 on 1 procs for 1231 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 = -330.527957844 -330.528249358 -330.528249358 Force two-norm initial, final = 0.457578 1.79848e-11 Force max component initial, final = 0.308909 1.6401e-11 Final line search alpha, max atom move = 1 1.6401e-11 Iterations, force evaluations = 1231 2462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79764 | 0.79764 | 0.79764 | 0.0 | 86.13 Neigh | 0.012825 | 0.012825 | 0.012825 | 0.0 | 1.38 Comm | 0.026712 | 0.026712 | 0.026712 | 0.0 | 2.88 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.02 Modify | 0.0011206 | 0.0011206 | 0.0011206 | 0.0 | 0.12 Other | | 0.08757 | | | 9.46 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: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 34 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 878316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878316 -330.52116 -330.52116 28.989117 248.20527 -239.18236 77.944447 -330.52116 0 878400 -330.52136 -330.52136 -2.2070134 -2.0486055 -1.0170874 -3.5553472 -330.52136 0 878500 -330.52137 -330.52137 -1.3811646 -1.6180007 -0.54474785 -1.9807453 -330.52137 0 878600 -330.52137 -330.52137 -0.14974573 -0.28439832 0.024458673 -0.18929753 -330.52137 0 878700 -330.52137 -330.52137 -0.00063204858 -0.0010467505 -0.00026754615 -0.00058184905 -330.52137 0 878776 -330.52137 -330.52137 4.9986858e-05 -2.2193886e-06 9.9006949e-05 5.3173013e-05 -330.52137 0 Loop time of 0.379659 on 1 procs for 460 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 = -330.521155141 -330.521366361 -330.521366361 Force two-norm initial, final = 0.438674 1.81661e-07 Force max component initial, final = 0.307189 1.22581e-07 Final line search alpha, max atom move = 1 1.22581e-07 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31882 | 0.31882 | 0.31882 | 0.0 | 83.97 Neigh | 0.016048 | 0.016048 | 0.016048 | 0.0 | 4.23 Comm | 0.011044 | 0.011044 | 0.011044 | 0.0 | 2.91 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.02 Modify | 0.000458 | 0.000458 | 0.000458 | 0.0 | 0.12 Other | | 0.03322 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 Neighbor list builds = 44 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 878776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878776 -330.48763 -330.48763 199.86503 310.75624 -213.58304 502.42189 -330.48763 0 878800 -330.4897 -330.4897 13.57857 11.552201 12.961469 16.222041 -330.4897 0 878900 -330.48993 -330.48993 -1.8245576 -11.496282 6.2259009 -0.20329214 -330.48993 0 879000 -330.48993 -330.48993 -1.36485 -1.4397856 -1.1416399 -1.5131244 -330.48993 0 879100 -330.48994 -330.48994 -1.4954426 -1.6003251 -1.1567929 -1.7292098 -330.48994 0 879200 -330.48994 -330.48994 -0.0019082609 0.0052053182 -0.0049710779 -0.005959023 -330.48994 0 879300 -330.48994 -330.48994 -0.0021208371 -0.0021094297 -0.0041824119 -7.0669795e-05 -330.48994 0 879400 -330.48994 -330.48994 -1.585762e-06 1.4294861e-05 9.4853581e-06 -2.8537505e-05 -330.48994 0 879500 -330.48994 -330.48994 -8.355808e-09 -1.033829e-08 2.0096263e-08 -3.4825397e-08 -330.48994 0 879600 -330.48994 -330.48994 -1.707835e-10 4.3411588e-09 -2.1713782e-09 -2.6821311e-09 -330.48994 0 879615 -330.48994 -330.48994 1.4334944e-08 1.7440904e-08 1.3528383e-08 1.2035545e-08 -330.48994 0 Loop time of 0.629137 on 1 procs for 839 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 = -330.487631933 -330.489935515 -330.489935515 Force two-norm initial, final = 0.797498 3.13994e-11 Force max component initial, final = 0.621835 2.1585e-11 Final line search alpha, max atom move = 1 2.1585e-11 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53058 | 0.53058 | 0.53058 | 0.0 | 84.33 Neigh | 0.024758 | 0.024758 | 0.024758 | 0.0 | 3.94 Comm | 0.018264 | 0.018264 | 0.018264 | 0.0 | 2.90 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.02 Modify | 0.00071645 | 0.00071645 | 0.00071645 | 0.0 | 0.11 Other | | 0.05467 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 879615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 879615 -330.42405 -330.42405 409.24355 365.11449 -173.40761 1036.0238 -330.42405 0 879700 -330.43182 -330.43182 44.346732 61.418374 -8.8550621 80.476885 -330.43182 0 879800 -330.43192 -330.43192 -5.8136312 -7.1887737 -7.5766352 -2.6754847 -330.43192 0 879900 -330.43192 -330.43192 -1.2701189 -1.0343114 -1.9739302 -0.80211524 -330.43192 0 880000 -330.43192 -330.43192 -0.15565386 -0.23691926 -0.11524826 -0.11479405 -330.43192 0 880100 -330.43192 -330.43192 -0.13464726 0.011594586 -0.21690493 -0.19863143 -330.43192 0 880200 -330.43192 -330.43192 -0.0096473311 -0.017025391 -0.0056389326 -0.0062776692 -330.43192 0 880300 -330.43192 -330.43192 -0.0030722187 -0.0031864807 -0.0035014426 -0.0025287328 -330.43192 0 880400 -330.43192 -330.43192 1.0786827e-06 9.2134566e-08 2.1079994e-06 1.0359143e-06 -330.43192 0 880484 -330.43192 -330.43192 1.9379325e-09 1.4704804e-09 6.2944021e-09 -1.9510849e-09 -330.43192 0 Loop time of 0.681835 on 1 procs for 869 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 = -330.424047116 -330.431918442 -330.431918442 Force two-norm initial, final = 1.42231 1.99918e-11 Force max component initial, final = 1.28246 7.79665e-12 Final line search alpha, max atom move = 1 7.79665e-12 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55351 | 0.55351 | 0.55351 | 0.0 | 81.18 Neigh | 0.046231 | 0.046231 | 0.046231 | 0.0 | 6.78 Comm | 0.021422 | 0.021422 | 0.021422 | 0.0 | 3.14 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.02 Modify | 0.00081062 | 0.00081062 | 0.00081062 | 0.0 | 0.12 Other | | 0.05969 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 880484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 880484 -330.33981 -330.33981 506.10106 309.57715 -126.49218 1335.2182 -330.33981 0 880500 -330.3511 -330.3511 134.95052 100.94858 173.01432 130.88867 -330.3511 0 880600 -330.352 -330.352 -40.237949 -68.384484 -19.42164 -32.907721 -330.352 0 880700 -330.35202 -330.35202 1.2796958 0.54798261 0.59079349 2.7003113 -330.35202 0 880800 -330.35202 -330.35202 1.1770791 1.3576424 2.5510038 -0.37740889 -330.35202 0 880900 -330.35202 -330.35202 -0.19332333 -0.19198292 -0.22946017 -0.15852691 -330.35202 0 881000 -330.35202 -330.35202 -0.0071370469 0.014603031 -0.0020934319 -0.03392074 -330.35202 0 881100 -330.35202 -330.35202 -0.0028725188 -0.014979614 0.017507389 -0.011145332 -330.35202 0 881132 -330.35202 -330.35202 -0.013298498 -0.01413056 -0.014101727 -0.011663208 -330.35202 0 Loop time of 0.505319 on 1 procs for 648 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 = -330.339809207 -330.352020722 -330.352020722 Force two-norm initial, final = 1.76599 3.1197e-05 Force max component initial, final = 1.6533 1.75047e-05 Final line search alpha, max atom move = 1 1.75047e-05 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41525 | 0.41525 | 0.41525 | 0.0 | 82.18 Neigh | 0.028989 | 0.028989 | 0.028989 | 0.0 | 5.74 Comm | 0.015419 | 0.015419 | 0.015419 | 0.0 | 3.05 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.03 Modify | 0.00057387 | 0.00057387 | 0.00057387 | 0.0 | 0.11 Other | | 0.04496 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 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 : 881132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881132 -330.24368 -330.24368 536.15606 219.20835 -81.392473 1470.6523 -330.24368 0 881200 -330.25779 -330.25779 -9.3385815 -36.245622 0.51113045 7.7187469 -330.25779 0 881300 -330.25797 -330.25797 2.1195342 4.7768269 -1.9893425 3.5711183 -330.25797 0 881400 -330.25797 -330.25797 1.1989843 0.10771606 1.9938262 1.4954107 -330.25797 0 881500 -330.25797 -330.25797 0.03563757 0.002499582 0.0012008489 0.10321228 -330.25797 0 881600 -330.25797 -330.25797 0.01522756 0.07287329 0.030997924 -0.058188535 -330.25797 0 881700 -330.25797 -330.25797 0.00068916049 0.0027071856 -0.0006376566 -2.0475571e-06 -330.25797 0 881717 -330.25797 -330.25797 -0.00072906813 -0.00093058377 -0.0006868813 -0.00056973932 -330.25797 0 Loop time of 0.505875 on 1 procs for 585 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 = -330.243684218 -330.257972006 -330.257972006 Force two-norm initial, final = 1.91394 2.50157e-06 Force max component initial, final = 1.82164 1.15334e-06 Final line search alpha, max atom move = 1 1.15334e-06 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39298 | 0.39298 | 0.39298 | 0.0 | 77.68 Neigh | 0.036478 | 0.036478 | 0.036478 | 0.0 | 7.21 Comm | 0.015938 | 0.015938 | 0.015938 | 0.0 | 3.15 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00058174 | 0.00058174 | 0.00058174 | 0.0 | 0.11 Other | | 0.0598 | | | 11.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 127.103 Neighbor list builds = 93 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 881717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881717 -330.14278 -330.14278 542.01235 145.07632 -38.056659 1519.0174 -330.14278 0 881800 -330.15743 -330.15743 -2.4293585 0.54134131 -12.517122 4.6877057 -330.15743 0 881900 -330.15753 -330.15753 -0.00072132435 0.010903847 0.006121591 -0.019189411 -330.15753 0 882000 -330.15753 -330.15753 -1.7889374 -3.9127448 0.14712479 -1.6011922 -330.15753 0 882100 -330.15753 -330.15753 0.084260639 -0.43064785 1.0121955 -0.32876574 -330.15753 0 882200 -330.15753 -330.15753 -0.00048868439 0.0040598357 -0.0039946066 -0.0015312823 -330.15753 0 882300 -330.15753 -330.15753 -0.00097244496 -0.0014524443 -0.00060553702 -0.00085935353 -330.15753 0 882400 -330.15753 -330.15753 -1.2475238e-05 -1.742978e-05 -7.7306216e-06 -1.2265311e-05 -330.15753 0 882500 -330.15753 -330.15753 -9.4670666e-09 1.3502638e-08 -1.7226956e-08 -2.4676881e-08 -330.15753 0 882600 -330.15753 -330.15753 -1.8894674e-08 -2.8279691e-08 -2.0735127e-08 -7.6692049e-09 -330.15753 0 882639 -330.15753 -330.15753 -5.2979433e-09 -5.0981653e-09 -4.4869784e-10 -1.0346967e-08 -330.15753 0 Loop time of 0.72038 on 1 procs for 922 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 = -330.142775547 -330.157528356 -330.157528356 Force two-norm initial, final = 1.96291 1.83556e-11 Force max component initial, final = 1.88225 1.28172e-11 Final line search alpha, max atom move = 1 1.28172e-11 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57349 | 0.57349 | 0.57349 | 0.0 | 79.61 Neigh | 0.045822 | 0.045822 | 0.045822 | 0.0 | 6.36 Comm | 0.03545 | 0.03545 | 0.03545 | 0.0 | 4.92 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.02 Modify | 0.0008328 | 0.0008328 | 0.0008328 | 0.0 | 0.12 Other | | 0.06462 | | | 8.97 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: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 128 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 882639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 882639 -330.04367 -330.04367 538.27728 102.25928 1.6142723 1510.9583 -330.04367 0 882700 -330.05751 -330.05751 -22.974658 -52.851294 -7.2953105 -8.7773695 -330.05751 0 882800 -330.05777 -330.05777 0.8873411 0.82768322 0.83330225 1.0010378 -330.05777 0 882900 -330.05777 -330.05777 0.11720248 0.7054984 0.4739884 -0.82787935 -330.05777 0 883000 -330.05777 -330.05777 1.062116 0.5343033 0.8102653 1.8417793 -330.05777 0 883100 -330.05777 -330.05777 0.35121163 0.36529617 0.12495831 0.56338042 -330.05777 0 883200 -330.05777 -330.05777 0.12767886 0.083691535 0.11163367 0.18771136 -330.05777 0 883300 -330.05777 -330.05777 0.044946546 0.011473399 0.090466691 0.032899547 -330.05777 0 883397 -330.05777 -330.05777 0.0048296469 -0.0015337931 0.008527875 0.0074948587 -330.05777 0 Loop time of 0.553881 on 1 procs for 758 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.043673911 -330.057768311 -330.057768311 Force two-norm initial, final = 1.94685 1.42355e-05 Force max component initial, final = 1.87299 1.05756e-05 Final line search alpha, max atom move = 1 1.05756e-05 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45226 | 0.45226 | 0.45226 | 0.0 | 81.65 Neigh | 0.032868 | 0.032868 | 0.032868 | 0.0 | 5.93 Comm | 0.017378 | 0.017378 | 0.017378 | 0.0 | 3.14 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00067449 | 0.00067449 | 0.00067449 | 0.0 | 0.12 Other | | 0.05057 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 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 : 883397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 883397 -329.95158 -329.95158 515.23715 70.669323 27.297332 1447.7448 -329.95158 0 883400 -329.95342 -329.95342 716.26252 581.13013 542.72175 1024.9357 -329.95342 0 883500 -329.96408 -329.96408 -2.5442593 10.964791 -16.169239 -2.4283299 -329.96408 0 883600 -329.96409 -329.96409 -1.2573337 -0.4803883 -2.9524098 -0.33920296 -329.96409 0 883700 -329.96409 -329.96409 -0.41305843 -0.23281528 -0.78039288 -0.22596713 -329.96409 0 883800 -329.96409 -329.96409 0.11166519 -0.067216873 0.036449558 0.36576289 -329.96409 0 883900 -329.96409 -329.96409 -0.0014829942 0.005653194 -0.012630203 0.0025280262 -329.96409 0 884000 -329.96409 -329.96409 -2.8014353e-05 -4.982522e-05 -1.0446043e-05 -2.3771795e-05 -329.96409 0 884100 -329.96409 -329.96409 -4.4334423e-06 -3.2266082e-06 -5.7976772e-06 -4.2760417e-06 -329.96409 0 884200 -329.96409 -329.96409 3.3332112e-09 1.7648431e-09 4.2187947e-09 4.0159958e-09 -329.96409 0 884212 -329.96409 -329.96409 1.7302458e-09 7.4748868e-09 -2.9691426e-08 2.7407277e-08 -329.96409 0 Loop time of 0.590264 on 1 procs for 815 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 = -329.951583569 -329.964094875 -329.964094875 Force two-norm initial, final = 1.86263 5.48144e-11 Force max component initial, final = 1.79536 3.6835e-11 Final line search alpha, max atom move = 1 3.6835e-11 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49023 | 0.49023 | 0.49023 | 0.0 | 83.05 Neigh | 0.02816 | 0.02816 | 0.02816 | 0.0 | 4.77 Comm | 0.018022 | 0.018022 | 0.018022 | 0.0 | 3.05 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.03 Modify | 0.00065017 | 0.00065017 | 0.00065017 | 0.0 | 0.11 Other | | 0.05304 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 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 : 884212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 884212 -329.86896 -329.86896 464.03494 27.11196 32.957516 1332.0353 -329.86896 0 884300 -329.87924 -329.87924 -0.61394051 -8.4237502 -3.8098933 10.391822 -329.87924 0 884400 -329.87927 -329.87927 0.6122735 0.79579785 3.2407363 -2.1997136 -329.87927 0 884500 -329.87927 -329.87927 1.1342591 0.31960514 0.94887638 2.1342957 -329.87927 0 884600 -329.87927 -329.87927 -0.79351944 -0.61953913 -0.87587934 -0.88513984 -329.87927 0 884700 -329.87927 -329.87927 -0.083920997 -0.086795354 0.21221124 -0.37717888 -329.87927 0 884800 -329.87927 -329.87927 0.00044176847 0.14065263 0.051985346 -0.19131267 -329.87927 0 884900 -329.87927 -329.87927 -0.00075653897 0.0063571119 -0.0037363196 -0.0048904093 -329.87927 0 885000 -329.87927 -329.87927 -5.8522903e-07 -0.00027404227 0.00011951783 0.00015276875 -329.87927 0 885100 -329.87927 -329.87927 -1.3447462e-08 -4.4055327e-08 7.3454134e-09 -3.6324733e-09 -329.87927 0 885163 -329.87927 -329.87927 2.1074396e-09 -2.0106586e-08 -1.7010073e-09 2.8129912e-08 -329.87927 0 Loop time of 0.711353 on 1 procs for 951 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 = -329.86896432 -329.879266713 -329.879266713 Force two-norm initial, final = 1.71154 4.662e-11 Force max component initial, final = 1.65253 3.4893e-11 Final line search alpha, max atom move = 1 3.4893e-11 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5961 | 0.5961 | 0.5961 | 0.0 | 83.80 Neigh | 0.026872 | 0.026872 | 0.026872 | 0.0 | 3.78 Comm | 0.021455 | 0.021455 | 0.021455 | 0.0 | 3.02 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.02 Modify | 0.00095105 | 0.00095105 | 0.00095105 | 0.0 | 0.13 Other | | 0.06581 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 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 : 885163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885163 -329.87933 -329.87933 -0.35818167 -0.13776305 0.13455153 -1.0713335 -329.87933 0 885200 -329.87933 -329.87933 -0.0021317102 -0.0016097097 -0.0052594329 0.00047401209 -329.87933 0 885300 -329.87933 -329.87933 -9.4461492e-05 -8.1950653e-05 -0.00011275217 -8.8681655e-05 -329.87933 0 885400 -329.87933 -329.87933 -7.9662823e-07 3.918968e-06 -3.309959e-06 -2.9988937e-06 -329.87933 0 885446 -329.87933 -329.87933 -6.9362893e-09 -1.2565438e-08 5.0414322e-09 -1.3284862e-08 -329.87933 0 Loop time of 0.210216 on 1 procs for 283 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 = -329.879332242 -329.879332248 -329.879332248 Force two-norm initial, final = 0.00139052 3.62057e-11 Force max component initial, final = 0.00132959 1.64874e-11 Final line search alpha, max atom move = 1 1.64874e-11 Iterations, force evaluations = 283 566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18276 | 0.18276 | 0.18276 | 0.0 | 86.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0061181 | 0.0061181 | 0.0061181 | 0.0 | 2.91 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.03 Modify | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 0.14 Other | | 0.02098 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 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 : 885446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885446 -329.79603 -329.79603 397.96204 -19.187268 29.220461 1183.8529 -329.79603 0 885500 -329.80387 -329.80387 -12.15673 2.5997497 -33.030055 -6.0398837 -329.80387 0 885600 -329.804 -329.804 -1.3682614 6.8825383 -6.8621136 -4.125209 -329.804 0 885700 -329.80401 -329.80401 -0.019166364 0.13115256 0.44044606 -0.62909771 -329.80401 0 885800 -329.80401 -329.80401 0.49823939 0.53207604 0.55082797 0.41181417 -329.80401 0 885900 -329.80401 -329.80401 0.037360095 0.12864011 0.041348312 -0.057908138 -329.80401 0 886000 -329.80401 -329.80401 -0.002589961 0.014035535 -0.082737803 0.060932385 -329.80401 0 886100 -329.80401 -329.80401 0.093877394 0.10907817 0.10618186 0.066372155 -329.80401 0 886200 -329.80401 -329.80401 0.12106229 0.15313863 0.094851766 0.11519646 -329.80401 0 886300 -329.80401 -329.80401 0.00013817205 -0.00043955298 -0.00058682833 0.0014408975 -329.80401 0 886400 -329.80401 -329.80401 -1.063281e-05 -3.6132366e-06 -1.9281709e-05 -9.0034848e-06 -329.80401 0 886500 -329.80401 -329.80401 6.3264387e-09 -2.51754e-07 -3.1376133e-08 3.0210945e-07 -329.80401 0 886600 -329.80401 -329.80401 1.62727e-08 9.7270506e-09 8.245699e-09 3.0845351e-08 -329.80401 0 886629 -329.80401 -329.80401 -1.7606552e-08 -2.6912387e-08 -5.2173105e-09 -2.068996e-08 -329.80401 0 Loop time of 0.916784 on 1 procs for 1183 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 = -329.796029155 -329.804006647 -329.804006647 Force two-norm initial, final = 1.5205 4.99592e-11 Force max component initial, final = 1.46924 3.34162e-11 Final line search alpha, max atom move = 1 3.34162e-11 Iterations, force evaluations = 1183 2366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74953 | 0.74953 | 0.74953 | 0.0 | 81.76 Neigh | 0.027002 | 0.027002 | 0.027002 | 0.0 | 2.95 Comm | 0.058138 | 0.058138 | 0.058138 | 0.0 | 6.34 Output | 0.00019956 | 0.00019956 | 0.00019956 | 0.0 | 0.02 Modify | 0.0010591 | 0.0010591 | 0.0010591 | 0.0 | 0.12 Other | | 0.08086 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 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 : 886629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 886629 -329.73228 -329.73228 333.64374 -49.447832 27.884187 1022.4949 -329.73228 0 886700 -329.73809 -329.73809 -26.356538 -42.71444 -0.89290486 -35.462271 -329.73809 0 886800 -329.73816 -329.73816 2.2497896 1.8443433 2.5463247 2.3587008 -329.73816 0 886900 -329.73816 -329.73816 -0.0028931534 0.0042919708 0.012185479 -0.02515691 -329.73816 0 887000 -329.73816 -329.73816 -0.00047499271 -0.00035802493 -0.00045565037 -0.00061130283 -329.73816 0 887100 -329.73816 -329.73816 2.2429591e-07 1.4488475e-07 1.8580494e-07 3.4219805e-07 -329.73816 0 887142 -329.73816 -329.73816 7.3168581e-09 5.5639345e-08 7.0939264e-08 -1.0462804e-07 -329.73816 0 Loop time of 0.80927 on 1 procs for 513 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 = -329.732279317 -329.738160047 -329.738160047 Force two-norm initial, final = 1.3143 1.82192e-10 Force max component initial, final = 1.26939 1.29877e-10 Final line search alpha, max atom move = 1 1.29877e-10 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65745 | 0.65745 | 0.65745 | 0.0 | 81.24 Neigh | 0.050208 | 0.050208 | 0.050208 | 0.0 | 6.20 Comm | 0.03299 | 0.03299 | 0.03299 | 0.0 | 4.08 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.01 Modify | 0.00051451 | 0.00051451 | 0.00051451 | 0.0 | 0.06 Other | | 0.06801 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 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 : 887142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 887142 -329.67776 -329.67776 276.17123 -59.108336 31.138283 856.48373 -329.67776 0 887200 -329.68181 -329.68181 51.951016 41.279367 51.925777 62.647903 -329.68181 0 887300 -329.68187 -329.68187 -7.8083117 -21.342074 4.7069944 -6.789856 -329.68187 0 887400 -329.68187 -329.68187 -0.34065133 -1.0426832 -0.23132108 0.25205027 -329.68187 0 887500 -329.68187 -329.68187 0.042101539 -0.84221811 0.50271854 0.46580419 -329.68187 0 887600 -329.68187 -329.68187 0.001916539 -0.0043781042 -0.045791679 0.0559194 -329.68187 0 887700 -329.68187 -329.68187 0.0016744179 0.0013461372 0.0014637803 0.0022133364 -329.68187 0 887800 -329.68187 -329.68187 2.9118893e-06 -4.200756e-05 3.6301151e-05 1.4442076e-05 -329.68187 0 887900 -329.68187 -329.68187 1.0146001e-06 3.6206628e-06 3.3980182e-06 -3.9748808e-06 -329.68187 0 887977 -329.68187 -329.68187 -7.0500039e-09 -6.1832132e-08 2.5694573e-08 1.4987547e-08 -329.68187 0 Loop time of 0.909901 on 1 procs for 835 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 = -329.677763345 -329.681873166 -329.681873166 Force two-norm initial, final = 1.10232 8.62171e-11 Force max component initial, final = 1.06358 7.68111e-11 Final line search alpha, max atom move = 1 7.68111e-11 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74502 | 0.74502 | 0.74502 | 0.0 | 81.88 Neigh | 0.059441 | 0.059441 | 0.059441 | 0.0 | 6.53 Comm | 0.026097 | 0.026097 | 0.026097 | 0.0 | 2.87 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.0010273 | 0.0010273 | 0.0010273 | 0.0 | 0.11 Other | | 0.07815 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 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 : 887977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 887977 -329.63279 -329.63279 224.22468 -51.323587 35.164938 688.83268 -329.63279 0 888000 -329.6353 -329.6353 12.803727 26.857374 23.139542 -11.585734 -329.6353 0 888100 -329.63546 -329.63546 -1.3473138 -0.69627816 -4.4592657 1.1136025 -329.63546 0 888200 -329.63546 -329.63546 -0.052236622 -0.24275159 0.03424354 0.051798185 -329.63546 0 888300 -329.63546 -329.63546 -0.0036451521 0.021267211 -0.023674459 -0.0085282087 -329.63546 0 888400 -329.63546 -329.63546 -1.4154382e-05 -0.00020057967 -0.0004825538 0.00064067032 -329.63546 0 888500 -329.63546 -329.63546 -3.2977825e-08 4.275745e-08 6.3429137e-08 -2.0512006e-07 -329.63546 0 888600 -329.63546 -329.63546 1.7719419e-08 -8.4933374e-09 4.4719564e-08 1.693203e-08 -329.63546 0 888605 -329.63546 -329.63546 -4.6896679e-09 1.8908892e-09 -2.7148492e-09 -1.3245044e-08 -329.63546 0 Loop time of 0.675501 on 1 procs for 628 steps with 116 atoms 87.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.632787687 -329.635456071 -329.635456071 Force two-norm initial, final = 0.887382 2.08395e-11 Force max component initial, final = 0.855593 1.64506e-11 Final line search alpha, max atom move = 1 1.64506e-11 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.549 | 0.549 | 0.549 | 0.0 | 81.27 Neigh | 0.033729 | 0.033729 | 0.033729 | 0.0 | 4.99 Comm | 0.018838 | 0.018838 | 0.018838 | 0.0 | 2.79 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.00072122 | 0.00072122 | 0.00072122 | 0.0 | 0.11 Other | | 0.07306 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 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 : 888605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 888605 -329.59788 -329.59788 176.50426 -27.733214 35.437555 521.80845 -329.59788 0 888700 -329.59942 -329.59942 -7.7071099 -12.965077 1.3648383 -11.521091 -329.59942 0 888800 -329.59943 -329.59943 1.7681287 0.93812916 1.5910362 2.7752205 -329.59943 0 888900 -329.59943 -329.59943 0.17325499 -0.33995164 0.46818674 0.39152987 -329.59943 0 889000 -329.59943 -329.59943 0.043304533 0.098258637 0.030227546 0.0014274171 -329.59943 0 889100 -329.59943 -329.59943 0.0024006727 0.0038834542 0.0051288985 -0.0018103347 -329.59943 0 889200 -329.59943 -329.59943 0.0025592365 0.001713455 0.0014659617 0.0044982927 -329.59943 0 889300 -329.59943 -329.59943 0.0020674058 0.0029238447 -0.0007121779 0.0039905507 -329.59943 0 889400 -329.59943 -329.59943 1.3136102e-06 1.2524666e-06 1.3474165e-06 1.3409473e-06 -329.59943 0 889500 -329.59943 -329.59943 -9.6315917e-08 -6.0615311e-08 -6.2680282e-08 -1.6565216e-07 -329.59943 0 889515 -329.59943 -329.59943 -1.2753188e-08 -7.4312935e-09 -1.6441846e-08 -1.4386423e-08 -329.59943 0 Loop time of 1.15173 on 1 procs for 910 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 = -329.597880271 -329.599429469 -329.599429469 Force two-norm initial, final = 0.672055 3.00051e-11 Force max component initial, final = 0.64826 2.04287e-11 Final line search alpha, max atom move = 1 2.04287e-11 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98487 | 0.98487 | 0.98487 | 0.0 | 85.51 Neigh | 0.03502 | 0.03502 | 0.03502 | 0.0 | 3.04 Comm | 0.03773 | 0.03773 | 0.03773 | 0.0 | 3.28 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.02 Modify | 0.001003 | 0.001003 | 0.001003 | 0.0 | 0.09 Other | | 0.09294 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14657 ave 14657 max 14657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14657 Ave neighs/atom = 126.353 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 : 889515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 889515 -329.57385 -329.57385 129.38918 3.7479594 29.439597 354.97998 -329.57385 0 889600 -329.57458 -329.57458 9.9201313 6.8273893 12.167141 10.765864 -329.57458 0 889700 -329.57458 -329.57458 -0.39368581 -0.52057961 -0.9390871 0.27860929 -329.57458 0 889800 -329.57458 -329.57458 0.2431395 0.1724051 0.26819109 0.28882231 -329.57458 0 889900 -329.57458 -329.57458 -0.072884619 -0.080401227 -0.067313875 -0.070938755 -329.57458 0 889986 -329.57458 -329.57458 -0.00038067471 -0.00075148141 -0.00071488379 0.00032434108 -329.57458 0 Loop time of 0.368375 on 1 procs for 471 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 = -329.573848004 -329.574581781 -329.574581781 Force two-norm initial, final = 0.457255 1.5738e-06 Force max component initial, final = 0.441073 9.33868e-07 Final line search alpha, max atom move = 1 9.33868e-07 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29871 | 0.29871 | 0.29871 | 0.0 | 81.09 Neigh | 0.014289 | 0.014289 | 0.014289 | 0.0 | 3.88 Comm | 0.010687 | 0.010687 | 0.010687 | 0.0 | 2.90 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.000422 | 0.000422 | 0.000422 | 0.0 | 0.11 Other | | 0.04417 | | | 11.99 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: 14657 ave 14657 max 14657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14657 Ave neighs/atom = 126.353 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 : 889986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 889986 -329.56157 -329.56157 72.463384 18.067839 16.669602 182.65271 -329.56157 0 890000 -329.56176 -329.56176 -11.931772 -19.477723 -0.23519148 -16.082401 -329.56176 0 890100 -329.56178 -329.56178 -1.8452542 -1.0016743 -1.8444477 -2.6896407 -329.56178 0 890200 -329.56178 -329.56178 -0.97810073 -1.5937082 -0.91052029 -0.43007365 -329.56178 0 890300 -329.56178 -329.56178 -0.050802761 -0.048754409 -0.0063980411 -0.097255832 -329.56178 0 890400 -329.56178 -329.56178 -0.010626864 -0.095928739 0.046632139 0.017416008 -329.56178 0 890500 -329.56178 -329.56178 -0.001523973 -0.0040615359 0.0017934681 -0.0023038511 -329.56178 0 890600 -329.56178 -329.56178 2.210444e-06 6.9504399e-06 7.1517896e-06 -7.4708977e-06 -329.56178 0 890700 -329.56178 -329.56178 5.6757909e-08 -5.5084957e-08 1.6994667e-07 5.541202e-08 -329.56178 0 890711 -329.56178 -329.56178 -8.5097413e-08 -1.0746269e-07 -5.4162502e-08 -9.3667043e-08 -329.56178 0 Loop time of 0.542683 on 1 procs for 725 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.561573711 -329.561782076 -329.561782076 Force two-norm initial, final = 0.236913 3.41845e-10 Force max component initial, final = 0.226979 1.3355e-10 Final line search alpha, max atom move = 1 1.3355e-10 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46104 | 0.46104 | 0.46104 | 0.0 | 84.96 Neigh | 0.012014 | 0.012014 | 0.012014 | 0.0 | 2.21 Comm | 0.016249 | 0.016249 | 0.016249 | 0.0 | 2.99 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.02 Modify | 0.00064445 | 0.00064445 | 0.00064445 | 0.0 | 0.12 Other | | 0.0526 | | | 9.69 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: 14657 ave 14657 max 14657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14657 Ave neighs/atom = 126.353 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 : 890711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890711 -329.56153 -329.56153 1.4762655 1.4585361 -0.68946266 3.6597231 -329.56153 0 890800 -329.56155 -329.56155 -0.22786928 -0.66299941 -0.79731747 0.77670905 -329.56155 0 890900 -329.56155 -329.56155 -0.18913231 -0.0854654 -0.48088417 -0.0010473697 -329.56155 0 891000 -329.56155 -329.56155 -0.052781121 -0.40322443 0.23885794 0.0060231271 -329.56155 0 891100 -329.56155 -329.56155 0.96381449 0.80555232 1.0314842 1.0544069 -329.56155 0 891200 -329.56155 -329.56155 0.010629823 0.012283004 0.012261351 0.0073451151 -329.56155 0 891270 -329.56155 -329.56155 0.00011099607 0.00058403444 6.7572927e-05 -0.00031861916 -329.56155 0 Loop time of 0.416971 on 1 procs for 559 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.561533665 -329.561548496 -329.561548496 Force two-norm initial, final = 0.0168675 8.99844e-07 Force max component initial, final = 0.00608477 7.25818e-07 Final line search alpha, max atom move = 1 7.25818e-07 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3572 | 0.3572 | 0.3572 | 0.0 | 85.66 Neigh | 0.006403 | 0.006403 | 0.006403 | 0.0 | 1.54 Comm | 0.012379 | 0.012379 | 0.012379 | 0.0 | 2.97 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.0005374 | 0.0005374 | 0.0005374 | 0.0 | 0.13 Other | | 0.04036 | | | 9.68 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: 14657 ave 14657 max 14657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14657 Ave neighs/atom = 126.353 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 : 891270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 891270 -329.57371 -329.57371 -68.503725 -16.926487 -18.34562 -170.23907 -329.57371 0 891300 -329.57389 -329.57389 -1.2595311 -1.8040514 -2.4278661 0.45332427 -329.57389 0 891400 -329.5739 -329.5739 0.23873681 0.38172684 0.31315206 0.02133154 -329.5739 0 891500 -329.5739 -329.5739 0.085697609 0.093610834 0.14828926 0.015192732 -329.5739 0 891600 -329.5739 -329.5739 -0.092450293 -0.1138625 -0.06264537 -0.10084301 -329.5739 0 891700 -329.5739 -329.5739 -3.6764566e-05 0.0010001812 0.00046525458 -0.0015757295 -329.5739 0 891749 -329.5739 -329.5739 2.9250448e-06 -6.9656634e-06 1.8787889e-05 -3.0470912e-06 -329.5739 0 Loop time of 0.341577 on 1 procs for 479 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.573712288 -329.5739022 -329.5739022 Force two-norm initial, final = 0.221251 3.22134e-08 Force max component initial, final = 0.211568 2.33476e-08 Final line search alpha, max atom move = 1 2.33476e-08 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28915 | 0.28915 | 0.28915 | 0.0 | 84.65 Neigh | 0.0095968 | 0.0095968 | 0.0095968 | 0.0 | 2.81 Comm | 0.010342 | 0.010342 | 0.010342 | 0.0 | 3.03 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00042391 | 0.00042391 | 0.00042391 | 0.0 | 0.12 Other | | 0.03198 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14661 ave 14661 max 14661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14661 Ave neighs/atom = 126.388 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 : 891749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 891749 -329.59769 -329.59769 -122.0577 -6.0226117 -31.882614 -328.26789 -329.59769 0 891800 -329.59834 -329.59834 -13.516237 -6.6491534 -8.5478674 -25.35169 -329.59834 0 891900 -329.59837 -329.59837 1.0517866 1.0840207 0.2579949 1.8133442 -329.59837 0 892000 -329.59837 -329.59837 0.18470905 0.077403546 0.65640356 -0.17967995 -329.59837 0 892100 -329.59837 -329.59837 0.53856772 0.66394434 0.24047047 0.71128834 -329.59837 0 892200 -329.59837 -329.59837 0.0023111502 -0.0027282801 0.012094381 -0.0024326498 -329.59837 0 892300 -329.59837 -329.59837 0.0021761948 0.0021675261 4.4440648e-06 0.0043566143 -329.59837 0 892400 -329.59837 -329.59837 2.4993497e-05 -0.00021861848 0.00045956693 -0.00016596796 -329.59837 0 892500 -329.59837 -329.59837 2.8494287e-07 -2.7294155e-06 1.8012735e-07 3.4041167e-06 -329.59837 0 892540 -329.59837 -329.59837 -3.4994026e-08 -1.1429559e-07 1.5147386e-08 -5.8338772e-09 -329.59837 0 Loop time of 0.580221 on 1 procs for 791 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.597691136 -329.598370659 -329.598370659 Force two-norm initial, final = 0.42359 1.74698e-10 Force max component initial, final = 0.407934 1.42014e-10 Final line search alpha, max atom move = 1 1.42014e-10 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47843 | 0.47843 | 0.47843 | 0.0 | 82.46 Neigh | 0.02954 | 0.02954 | 0.02954 | 0.0 | 5.09 Comm | 0.018164 | 0.018164 | 0.018164 | 0.0 | 3.13 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.03 Modify | 0.00070882 | 0.00070882 | 0.00070882 | 0.0 | 0.12 Other | | 0.05322 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14669 ave 14669 max 14669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14669 Ave neighs/atom = 126.457 Neighbor list builds = 78 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 892540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892540 -329.63272 -329.63272 -163.31222 23.011247 -38.762652 -474.18525 -329.63272 0 892600 -329.63411 -329.63411 2.6598486 18.312988 -4.0566673 -6.2767753 -329.63411 0 892700 -329.63415 -329.63415 0.40176024 0.24850001 0.36133 0.59545071 -329.63415 0 892800 -329.63415 -329.63415 -0.32062999 0.29974914 -0.32056069 -0.94107843 -329.63415 0 892900 -329.63415 -329.63415 -0.19352772 -0.29450466 -0.35405498 0.067976479 -329.63415 0 893000 -329.63415 -329.63415 -0.00097994741 -0.002973964 -0.0086249432 0.008659065 -329.63415 0 893100 -329.63415 -329.63415 4.6479914e-05 -0.002075311 -0.0018227173 0.0040374681 -329.63415 0 893149 -329.63415 -329.63415 -8.0553785e-07 -2.3260083e-06 6.5929375e-06 -6.6835427e-06 -329.63415 0 Loop time of 0.448793 on 1 procs for 609 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.63271899 -329.634149389 -329.634149389 Force two-norm initial, final = 0.611423 5.66974e-08 Force max component initial, final = 0.589193 1.4761e-08 Final line search alpha, max atom move = 1 1.4761e-08 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37677 | 0.37677 | 0.37677 | 0.0 | 83.95 Neigh | 0.016297 | 0.016297 | 0.016297 | 0.0 | 3.63 Comm | 0.013484 | 0.013484 | 0.013484 | 0.0 | 3.00 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00050521 | 0.00050521 | 0.00050521 | 0.0 | 0.11 Other | | 0.04163 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14664 ave 14664 max 14664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14664 Ave neighs/atom = 126.414 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 : 893149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 893149 -329.67813 -329.67813 -203.9343 44.397633 -38.927477 -617.27307 -329.67813 0 893200 -329.68051 -329.68051 30.738303 78.777311 -2.7655785 16.203176 -329.68051 0 893300 -329.68059 -329.68059 -0.3471065 0.035231903 -0.41352902 -0.66302237 -329.68059 0 893400 -329.68059 -329.68059 0.48951647 0.35903585 0.42567742 0.68383616 -329.68059 0 893500 -329.68059 -329.68059 0.320129 0.51687683 0.32536216 0.118148 -329.68059 0 893600 -329.68059 -329.68059 0.041421171 0.034218182 0.045707402 0.044337929 -329.68059 0 893700 -329.68059 -329.68059 -0.0010866391 -0.011476367 -0.004245419 0.012461868 -329.68059 0 893800 -329.68059 -329.68059 -8.2817504e-05 0.0015438011 -0.00070162371 -0.0010906299 -329.68059 0 893900 -329.68059 -329.68059 4.1314598e-07 7.8319291e-06 6.2793746e-06 -1.2871866e-05 -329.68059 0 893994 -329.68059 -329.68059 -1.2508213e-07 -1.9276504e-07 2.4229344e-08 -2.067107e-07 -329.68059 0 Loop time of 0.67345 on 1 procs for 845 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 = -329.678133738 -329.680593138 -329.680593138 Force two-norm initial, final = 0.79563 3.53166e-10 Force max component initial, final = 0.766865 2.5682e-10 Final line search alpha, max atom move = 1 2.5682e-10 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55492 | 0.55492 | 0.55492 | 0.0 | 82.40 Neigh | 0.023787 | 0.023787 | 0.023787 | 0.0 | 3.53 Comm | 0.019129 | 0.019129 | 0.019129 | 0.0 | 2.84 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.02 Modify | 0.00082564 | 0.00082564 | 0.00082564 | 0.0 | 0.12 Other | | 0.07462 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14669 ave 14669 max 14669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14669 Ave neighs/atom = 126.457 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 : 893994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 893994 -329.73369 -329.73369 -248.60431 49.491664 -34.268214 -761.03639 -329.73369 0 894000 -329.73662 -329.73662 206.96662 46.217001 308.33315 266.3497 -329.73662 0 894100 -329.73748 -329.73748 2.2449404 9.6570723 -11.790555 8.8683038 -329.73748 0 894200 -329.73749 -329.73749 0.54555509 1.0973698 0.11200145 0.42729402 -329.73749 0 894300 -329.73749 -329.73749 0.096455651 0.20605704 0.20471327 -0.12140336 -329.73749 0 894400 -329.73749 -329.73749 0.005999732 0.071094319 -0.0024985888 -0.050596534 -329.73749 0 894500 -329.73749 -329.73749 -0.00055710787 0.0009069321 0.0015122815 -0.0040905372 -329.73749 0 894600 -329.73749 -329.73749 -4.9226131e-06 -5.4078996e-06 -1.6642674e-06 -7.6956724e-06 -329.73749 0 894605 -329.73749 -329.73749 -7.5161003e-06 -1.4850429e-05 -8.3291408e-06 6.3126886e-07 -329.73749 0 Loop time of 0.459999 on 1 procs for 611 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.733688554 -329.7374888 -329.7374888 Force two-norm initial, final = 0.979111 3.3011e-08 Force max component initial, final = 0.945283 1.8439e-08 Final line search alpha, max atom move = 1 1.8439e-08 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37883 | 0.37883 | 0.37883 | 0.0 | 82.35 Neigh | 0.024736 | 0.024736 | 0.024736 | 0.0 | 5.38 Comm | 0.014101 | 0.014101 | 0.014101 | 0.0 | 3.07 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.03 Modify | 0.00057483 | 0.00057483 | 0.00057483 | 0.0 | 0.12 Other | | 0.04164 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14679 ave 14679 max 14679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14679 Ave neighs/atom = 126.543 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 : 894605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 894605 -329.79955 -329.79955 -297.56857 38.963604 -28.792987 -902.87632 -329.79955 0 894700 -329.80495 -329.80495 -18.178354 -10.476587 9.8408159 -53.899291 -329.80495 0 894800 -329.80501 -329.80501 -1.4938505 -1.4402537 -0.30596029 -2.7353377 -329.80501 0 894900 -329.80501 -329.80501 -0.40788011 -0.95285971 -0.41628707 0.14550644 -329.80501 0 895000 -329.80501 -329.80501 0.016191277 0.013670671 0.01547092 0.019432239 -329.80501 0 895100 -329.80501 -329.80501 0.0024022751 0.0023944516 0.0014034544 0.0034089193 -329.80501 0 895186 -329.80501 -329.80501 4.5806308e-05 -8.9750048e-05 0.00040507102 -0.00017790205 -329.80501 0 Loop time of 0.464727 on 1 procs for 581 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.79955291 -329.80501132 -329.80501132 Force two-norm initial, final = 1.15928 5.97357e-07 Force max component initial, final = 1.12119 5.02887e-07 Final line search alpha, max atom move = 1 5.02887e-07 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3593 | 0.3593 | 0.3593 | 0.0 | 77.31 Neigh | 0.049527 | 0.049527 | 0.049527 | 0.0 | 10.66 Comm | 0.015425 | 0.015425 | 0.015425 | 0.0 | 3.32 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00051069 | 0.00051069 | 0.00051069 | 0.0 | 0.11 Other | | 0.03987 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 132 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 895186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 895186 -329.8762 -329.8762 -349.34505 12.479431 -26.82698 -1033.6876 -329.8762 0 895200 -329.88274 -329.88274 21.944989 78.324435 21.113203 -33.60267 -329.88274 0 895300 -329.88353 -329.88353 -12.522587 -4.1589375 -14.953905 -18.454917 -329.88353 0 895400 -329.88355 -329.88355 -2.4179185 -3.3285644 -0.33795686 -3.5872342 -329.88355 0 895500 -329.88356 -329.88356 -1.7796432 -2.1085937 -1.9713586 -1.2589775 -329.88356 0 895600 -329.88356 -329.88356 0.074668624 0.26143415 0.068658628 -0.10608691 -329.88356 0 895700 -329.88356 -329.88356 0.013807846 0.051927452 0.021680369 -0.032184284 -329.88356 0 895800 -329.88356 -329.88356 -0.0078172321 -0.010436034 0.046293703 -0.059309365 -329.88356 0 895900 -329.88356 -329.88356 0.0040874631 0.0077446744 0.0024932067 0.0020245083 -329.88356 0 896000 -329.88356 -329.88356 1.6616107e-06 2.1420616e-05 3.2813453e-05 -4.9249237e-05 -329.88356 0 896100 -329.88356 -329.88356 -2.0546118e-07 -1.1440656e-07 -2.0272118e-07 -2.992558e-07 -329.88356 0 896180 -329.88356 -329.88356 5.6731689e-09 -1.9771356e-08 5.1780203e-09 3.1612843e-08 -329.88356 0 Loop time of 0.772526 on 1 procs for 994 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 = -329.876198592 -329.88355789 -329.88355789 Force two-norm initial, final = 1.32601 5.03612e-11 Force max component initial, final = 1.28327 3.92513e-11 Final line search alpha, max atom move = 1 3.92513e-11 Iterations, force evaluations = 994 1988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64077 | 0.64077 | 0.64077 | 0.0 | 82.95 Neigh | 0.038608 | 0.038608 | 0.038608 | 0.0 | 5.00 Comm | 0.023291 | 0.023291 | 0.023291 | 0.0 | 3.01 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.03 Modify | 0.00093055 | 0.00093055 | 0.00093055 | 0.0 | 0.12 Other | | 0.06872 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 896180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896180 -329.96395 -329.96395 -397.15702 -25.366423 -28.200504 -1137.9041 -329.96395 0 896200 -329.97254 -329.97254 -16.637583 101.93829 -108.44249 -43.408551 -329.97254 0 896300 -329.97322 -329.97322 -8.8584754 -19.884961 -4.2983777 -2.3920873 -329.97322 0 896400 -329.97323 -329.97323 -0.12391575 -0.62704131 0.97382239 -0.71852834 -329.97323 0 896500 -329.97323 -329.97323 -0.0055711759 1.1559154 -0.48756348 -0.68506544 -329.97323 0 896600 -329.97323 -329.97323 -0.045359448 -0.058571508 -0.064696777 -0.01281006 -329.97323 0 896700 -329.97323 -329.97323 0.0054165051 0.021737366 -0.017723356 0.012235505 -329.97323 0 896800 -329.97323 -329.97323 0.0003972608 0.00013190184 0.00010338114 0.00095649941 -329.97323 0 896900 -329.97323 -329.97323 3.3195163e-07 -1.6666904e-05 -1.6721549e-05 3.4384308e-05 -329.97323 0 896906 -329.97323 -329.97323 4.3189242e-06 4.1120436e-06 4.5678239e-06 4.2769052e-06 -329.97323 0 Loop time of 0.574443 on 1 procs for 726 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.963953461 -329.97323361 -329.97323361 Force two-norm initial, final = 1.46107 3.22459e-08 Force max component initial, final = 1.41217 9.15269e-09 Final line search alpha, max atom move = 1 9.15269e-09 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46679 | 0.46679 | 0.46679 | 0.0 | 81.26 Neigh | 0.036259 | 0.036259 | 0.036259 | 0.0 | 6.31 Comm | 0.018052 | 0.018052 | 0.018052 | 0.0 | 3.14 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00065303 | 0.00065303 | 0.00065303 | 0.0 | 0.11 Other | | 0.05256 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 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 : 896906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896906 -330.06197 -330.06197 -427.76657 -59.433025 -23.664405 -1200.2023 -330.06197 0 897000 -330.07277 -330.07277 0.41267606 -30.304755 55.312955 -23.770172 -330.07277 0 897100 -330.07283 -330.07283 1.074555 -0.4546221 3.8970364 -0.2187493 -330.07283 0 897200 -330.07283 -330.07283 -0.057946047 -0.78572677 -1.0569363 1.6688249 -330.07283 0 897300 -330.07283 -330.07283 0.20141758 0.023505303 0.084910468 0.49583696 -330.07283 0 897400 -330.07283 -330.07283 0.058863813 -0.44497078 0.19455956 0.42700267 -330.07283 0 897500 -330.07283 -330.07283 0.019216541 -0.15342536 0.078863498 0.13221149 -330.07283 0 897600 -330.07283 -330.07283 0.15340199 0.20674587 0.26848139 -0.015021282 -330.07283 0 897700 -330.07283 -330.07283 0.004647615 0.050860064 4.8421841e-05 -0.036965641 -330.07283 0 897782 -330.07283 -330.07283 -0.00062359813 -0.00080471313 -0.00057500302 -0.00049107823 -330.07283 0 Loop time of 0.824006 on 1 procs for 876 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 = -330.061967601 -330.072833646 -330.072833646 Force two-norm initial, final = 1.54456 1.44034e-06 Force max component initial, final = 1.48893 9.97735e-07 Final line search alpha, max atom move = 1 9.97735e-07 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68092 | 0.68092 | 0.68092 | 0.0 | 82.64 Neigh | 0.054546 | 0.054546 | 0.054546 | 0.0 | 6.62 Comm | 0.022962 | 0.022962 | 0.022962 | 0.0 | 2.79 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.02 Modify | 0.00088 | 0.00088 | 0.00088 | 0.0 | 0.11 Other | | 0.06455 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 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 : 897782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 897782 -330.16694 -330.16694 -430.78887 -78.259467 -1.9137146 -1212.1934 -330.16694 0 897800 -330.17779 -330.17779 -38.071699 -40.198059 -141.0075 66.990461 -330.17779 0 897900 -330.1787 -330.1787 13.794638 12.724655 7.621233 21.038026 -330.1787 0 898000 -330.17871 -330.17871 0.49017308 -0.23196408 -0.5599316 2.2624149 -330.17871 0 898100 -330.17871 -330.17871 -0.22504122 -0.46430877 0.8125142 -1.0233291 -330.17871 0 898200 -330.17871 -330.17871 0.071678148 -0.00099642876 -0.31600351 0.53203439 -330.17871 0 898300 -330.17871 -330.17871 0.010220804 0.010534313 0.01486775 0.0052603496 -330.17871 0 898400 -330.17871 -330.17871 0.009637355 0.0069213296 0.010166224 0.011824512 -330.17871 0 898500 -330.17871 -330.17871 1.9188507e-05 2.0879335e-05 1.7503352e-05 1.9182834e-05 -330.17871 0 898600 -330.17871 -330.17871 -3.6490391e-07 -4.1676603e-07 -4.3726291e-07 -2.4068279e-07 -330.17871 0 898700 -330.17871 -330.17871 -5.4581319e-09 -2.0974745e-08 8.533364e-08 -8.0733291e-08 -330.17871 0 898745 -330.17871 -330.17871 -1.3447088e-08 5.6841554e-08 -4.142332e-08 -5.5759498e-08 -330.17871 0 Loop time of 0.760612 on 1 procs for 963 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 = -330.166940125 -330.178709082 -330.178709082 Force two-norm initial, final = 1.56358 1.11658e-10 Force max component initial, final = 1.50323 7.0448e-11 Final line search alpha, max atom move = 1 7.0448e-11 Iterations, force evaluations = 963 1925 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62683 | 0.62683 | 0.62683 | 0.0 | 82.41 Neigh | 0.041201 | 0.041201 | 0.041201 | 0.0 | 5.42 Comm | 0.023373 | 0.023373 | 0.023373 | 0.0 | 3.07 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.03 Modify | 0.00088811 | 0.00088811 | 0.00088811 | 0.0 | 0.12 Other | | 0.0681 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 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 : 898745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898745 -330.27284 -330.27284 -411.06494 -96.219264 34.350784 -1171.3263 -330.27284 0 898800 -330.28446 -330.28446 -2.8195014 -18.550451 6.8245033 3.2674437 -330.28446 0 898900 -330.28461 -330.28461 0.87797876 1.0829498 0.64207992 0.90890655 -330.28461 0 899000 -330.28461 -330.28461 1.611019 2.0653975 2.2581633 0.50949626 -330.28461 0 899100 -330.28461 -330.28461 0.057169855 -0.032219608 0.1233463 0.080382875 -330.28461 0 899200 -330.28462 -330.28462 -0.10412466 -0.14063227 -0.11318312 -0.058558596 -330.28462 0 899300 -330.28462 -330.28462 -0.027646575 -0.014231157 -0.02894733 -0.039761237 -330.28462 0 899400 -330.28462 -330.28462 -0.069765013 -0.082532495 -0.014385131 -0.11237741 -330.28462 0 899500 -330.28462 -330.28462 -0.013195809 -0.0074479981 -0.018163938 -0.01397549 -330.28462 0 899600 -330.28462 -330.28462 -2.241939e-06 2.7549735e-05 2.4379702e-05 -5.8655254e-05 -330.28462 0 899700 -330.28462 -330.28462 -1.445939e-08 -2.9944822e-08 5.3280885e-10 -1.3966156e-08 -330.28462 0 899719 -330.28462 -330.28462 6.2215525e-09 2.5417968e-08 -1.2780335e-08 6.0270243e-09 -330.28462 0 Loop time of 0.92589 on 1 procs for 974 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 = -330.272835395 -330.284615126 -330.284615126 Force two-norm initial, final = 1.51564 4.51192e-11 Force max component initial, final = 1.45201 3.14915e-11 Final line search alpha, max atom move = 1 3.14915e-11 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78597 | 0.78597 | 0.78597 | 0.0 | 84.89 Neigh | 0.028778 | 0.028778 | 0.028778 | 0.0 | 3.11 Comm | 0.023056 | 0.023056 | 0.023056 | 0.0 | 2.49 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.02 Modify | 0.00090027 | 0.00090027 | 0.00090027 | 0.0 | 0.10 Other | | 0.08699 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 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 : 899719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899719 -330.37196 -330.37196 -374.88663 -130.89002 74.70674 -1068.4766 -330.37196 0 899800 -330.3825 -330.3825 -0.92242802 -22.401272 52.425345 -32.791358 -330.3825 0 899900 -330.38264 -330.38264 -0.078694003 -1.6131993 1.9737701 -0.59665278 -330.38264 0 900000 -330.38264 -330.38264 -0.018031793 -0.0069981836 0.025469689 -0.072566883 -330.38264 0 900100 -330.38264 -330.38264 0.044374199 -0.013640775 0.059748415 0.087014958 -330.38264 0 900200 -330.38264 -330.38264 -0.00037393401 -0.00016396142 0.00064615517 -0.0016039958 -330.38264 0 900300 -330.38264 -330.38264 8.0778989e-09 -1.5703733e-07 3.8810165e-07 -2.0683063e-07 -330.38264 0 900350 -330.38264 -330.38264 -7.2192325e-10 8.15933e-09 -2.5428687e-09 -7.7822311e-09 -330.38264 0 Loop time of 0.857296 on 1 procs for 631 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 = -330.371960111 -330.382644381 -330.382644381 Force two-norm initial, final = 1.39238 3.90949e-11 Force max component initial, final = 1.32407 1.01063e-11 Final line search alpha, max atom move = 1 1.01063e-11 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69759 | 0.69759 | 0.69759 | 0.0 | 81.37 Neigh | 0.048524 | 0.048524 | 0.048524 | 0.0 | 5.66 Comm | 0.016086 | 0.016086 | 0.016086 | 0.0 | 1.88 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.01 Modify | 0.00055289 | 0.00055289 | 0.00055289 | 0.0 | 0.06 Other | | 0.09444 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 Neighbor list builds = 134 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 : 900350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 900350 -330.45607 -330.45607 -312.83341 -173.29705 115.13765 -880.34083 -330.45607 0 900400 -330.46398 -330.46398 14.500017 101.99088 -97.434647 38.943814 -330.46398 0 900500 -330.46425 -330.46425 8.1119918 14.249677 1.4668503 8.6194483 -330.46425 0 900600 -330.46426 -330.46426 0.60146559 1.5364372 1.0724848 -0.80452522 -330.46426 0 900700 -330.46426 -330.46426 1.0080257 0.76397385 0.84956009 1.4105431 -330.46426 0 900800 -330.46426 -330.46426 0.18299393 0.034336287 0.25157104 0.26307445 -330.46426 0 900900 -330.46426 -330.46426 0.0088618968 -0.035694734 0.026926511 0.035353913 -330.46426 0 901000 -330.46426 -330.46426 0.0036609983 0.016749478 -0.00050514902 -0.0052613342 -330.46426 0 901079 -330.46426 -330.46426 -0.0080680597 -0.008833995 -0.0051666402 -0.010203544 -330.46426 0 Loop time of 1.18405 on 1 procs for 729 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 = -330.456068502 -330.464256341 -330.464256341 Force two-norm initial, final = 1.16757 1.79365e-05 Force max component initial, final = 1.0906 1.26444e-05 Final line search alpha, max atom move = 1 1.26444e-05 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95032 | 0.95032 | 0.95032 | 0.0 | 80.26 Neigh | 0.12112 | 0.12112 | 0.12112 | 0.0 | 10.23 Comm | 0.018877 | 0.018877 | 0.018877 | 0.0 | 1.59 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00071311 | 0.00071311 | 0.00071311 | 0.0 | 0.06 Other | | 0.0929 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 118 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 901079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901079 -330.51758 -330.51758 -208.48162 -194.7154 155.17264 -585.90209 -330.51758 0 901100 -330.5214 -330.5214 -27.620142 8.5918227 -129.87868 38.426434 -330.5214 0 901200 -330.52189 -330.52189 1.1543573 1.3238589 1.089306 1.0499069 -330.52189 0 901300 -330.5219 -330.5219 -1.3695826 -1.6931103 -0.25504813 -2.1605893 -330.5219 0 901400 -330.5219 -330.5219 0.042239388 -0.037644641 -0.32981477 0.49417758 -330.5219 0 901500 -330.5219 -330.5219 -0.16864172 0.83850907 -0.28253521 -1.061899 -330.5219 0 901600 -330.5219 -330.5219 -0.16564253 -0.22514679 -0.18282254 -0.088958264 -330.5219 0 901700 -330.5219 -330.5219 0.3126171 0.27283352 0.36778014 0.29723762 -330.5219 0 901800 -330.5219 -330.5219 -0.0092450825 0.0061426615 -0.010486219 -0.02339169 -330.5219 0 901877 -330.5219 -330.5219 0.021944375 0.020715234 0.028236442 0.016881447 -330.5219 0 Loop time of 1.21373 on 1 procs for 798 steps with 116 atoms 52.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.517576953 -330.521897504 -330.521897504 Force two-norm initial, final = 0.820093 4.85065e-05 Force max component initial, final = 0.725648 3.49539e-05 Final line search alpha, max atom move = 1 3.49539e-05 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0101 | 1.0101 | 1.0101 | 0.0 | 83.22 Neigh | 0.056414 | 0.056414 | 0.056414 | 0.0 | 4.65 Comm | 0.019369 | 0.019369 | 0.019369 | 0.0 | 1.60 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.02 Modify | 0.00077939 | 0.00077939 | 0.00077939 | 0.0 | 0.06 Other | | 0.1269 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 901877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901877 -330.55194 -330.55194 -84.114525 -190.29795 191.01823 -253.06386 -330.55194 0 901900 -330.55281 -330.55281 16.448083 11.259377 -1.5506376 39.635511 -330.55281 0 902000 -330.55293 -330.55293 0.27696308 0.64388179 0.25471093 -0.067703469 -330.55293 0 902100 -330.55293 -330.55293 -0.60963753 -2.1999739 -0.18526829 0.55632955 -330.55293 0 902200 -330.55293 -330.55293 -0.013084668 -0.096781518 0.17361984 -0.11609233 -330.55293 0 902300 -330.55293 -330.55293 -0.0053537238 0.022252737 0.089295052 -0.12760896 -330.55293 0 902400 -330.55293 -330.55293 0.016566941 -0.041955016 0.10300921 -0.011353374 -330.55293 0 902500 -330.55293 -330.55293 -0.0015844195 0.021611466 -0.035551689 0.009186965 -330.55293 0 902600 -330.55293 -330.55293 -6.8930084e-05 0.00091342244 -0.0026083823 0.0014881696 -330.55293 0 902700 -330.55293 -330.55293 0.00090405126 0.0015653141 0.0020251983 -0.00087835862 -330.55293 0 902723 -330.55293 -330.55293 -1.2828003e-05 4.9573789e-05 -0.00013328501 4.5227212e-05 -330.55293 0 Loop time of 0.722473 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 = -330.551943163 -330.552930348 -330.552930348 Force two-norm initial, final = 0.46962 2.05158e-07 Force max component initial, final = 0.313362 1.64978e-07 Final line search alpha, max atom move = 1 1.64978e-07 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59351 | 0.59351 | 0.59351 | 0.0 | 82.15 Neigh | 0.036583 | 0.036583 | 0.036583 | 0.0 | 5.06 Comm | 0.022538 | 0.022538 | 0.022538 | 0.0 | 3.12 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.00087881 | 0.00087881 | 0.00087881 | 0.0 | 0.12 Other | | 0.06878 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 902723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902723 -330.56019 -330.56019 -13.390782 -207.92058 213.79383 -46.045602 -330.56019 0 902800 -330.56031 -330.56031 -2.6899034 -4.3915939 -2.5315413 -1.146575 -330.56031 0 902900 -330.56031 -330.56031 1.7966283 1.9570057 1.0846647 2.3482144 -330.56031 0 903000 -330.56031 -330.56031 -0.21694014 0.56931088 -0.30038822 -0.9197431 -330.56031 0 903100 -330.56031 -330.56031 -0.23635758 -0.19119891 -0.22015949 -0.29771433 -330.56031 0 903200 -330.56031 -330.56031 -0.033264916 0.069343441 -0.11275693 -0.056381259 -330.56031 0 903202 -330.56031 -330.56031 -0.0076643411 -0.031854545 0.01543582 -0.006574299 -330.56031 0 Loop time of 0.413539 on 1 procs for 479 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.560187059 -330.560311184 -330.560311184 Force two-norm initial, final = 0.374415 8.26133e-05 Force max component initial, final = 0.264713 3.94518e-05 Final line search alpha, max atom move = 1 3.94518e-05 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33927 | 0.33927 | 0.33927 | 0.0 | 82.04 Neigh | 0.020549 | 0.020549 | 0.020549 | 0.0 | 4.97 Comm | 0.013053 | 0.013053 | 0.013053 | 0.0 | 3.16 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00051165 | 0.00051165 | 0.00051165 | 0.0 | 0.12 Other | | 0.04006 | | | 9.69 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: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 903202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 903202 -330.54801 -330.54801 23.747013 -230.88689 222.62601 79.501919 -330.54801 0 903300 -330.54819 -330.54819 0.020885196 1.0037927 1.3269045 -2.2680417 -330.54819 0 903400 -330.54819 -330.54819 -0.0030982408 0.0044322364 -0.0062714446 -0.0074555141 -330.54819 0 903500 -330.54819 -330.54819 -0.0003803631 -0.0044395687 0.0073942766 -0.0040957972 -330.54819 0 903600 -330.54819 -330.54819 -2.0067327e-06 2.2715349e-06 -2.7603165e-06 -5.5314164e-06 -330.54819 0 903700 -330.54819 -330.54819 5.2202981e-08 2.8727292e-07 -3.5376656e-08 -9.5287326e-08 -330.54819 0 903751 -330.54819 -330.54819 -1.9409533e-09 -6.8535517e-10 -6.0618585e-10 -4.5313188e-09 -330.54819 0 Loop time of 0.444098 on 1 procs for 549 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 = -330.548013976 -330.548194429 -330.548194429 Force two-norm initial, final = 0.410621 7.2605e-12 Force max component initial, final = 0.285873 5.61022e-12 Final line search alpha, max atom move = 1 5.61022e-12 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37888 | 0.37888 | 0.37888 | 0.0 | 85.31 Neigh | 0.0064807 | 0.0064807 | 0.0064807 | 0.0 | 1.46 Comm | 0.013761 | 0.013761 | 0.013761 | 0.0 | 3.10 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.03 Modify | 0.00055289 | 0.00055289 | 0.00055289 | 0.0 | 0.12 Other | | 0.0443 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 903751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 903751 -330.52151 -330.52151 47.961068 -236.87574 216.06766 164.69128 -330.52151 0 903800 -330.52195 -330.52195 -1.9447197 -0.063815632 -1.4806806 -4.2896629 -330.52195 0 903900 -330.52196 -330.52196 0.71777361 -0.28946997 1.4383234 1.0044674 -330.52196 0 904000 -330.52196 -330.52196 0.42098078 0.50199613 0.56540418 0.19554205 -330.52196 0 904100 -330.52196 -330.52196 0.43887152 0.4455191 0.5567006 0.31439485 -330.52196 0 904200 -330.52196 -330.52196 0.072363252 0.065629492 -0.067309705 0.21876997 -330.52196 0 904300 -330.52196 -330.52196 0.10249548 0.23525231 -0.038924316 0.11115845 -330.52196 0 904400 -330.52196 -330.52196 -0.02323369 0.05163481 -0.037813527 -0.083522353 -330.52196 0 904500 -330.52196 -330.52196 -0.0015847011 -0.025926445 0.017547066 0.0036252755 -330.52196 0 904600 -330.52196 -330.52196 -9.9742737e-06 -0.00019647766 -4.2182988e-06 0.00017077314 -330.52196 0 904614 -330.52196 -330.52196 -0.00016987647 -0.00022789998 -0.00014068637 -0.00014104306 -330.52196 0 Loop time of 0.719032 on 1 procs for 863 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 = -330.521510387 -330.521958029 -330.521958029 Force two-norm initial, final = 0.451435 3.83864e-07 Force max component initial, final = 0.293294 2.8229e-07 Final line search alpha, max atom move = 1 2.8229e-07 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61749 | 0.61749 | 0.61749 | 0.0 | 85.88 Neigh | 0.0074518 | 0.0074518 | 0.0074518 | 0.0 | 1.04 Comm | 0.021482 | 0.021482 | 0.021482 | 0.0 | 2.99 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.02 Modify | 0.00094056 | 0.00094056 | 0.00094056 | 0.0 | 0.13 Other | | 0.07149 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 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 : 904614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 904614 -330.48674 -330.48674 68.251031 -224.00319 202.48545 226.27083 -330.48674 0 904700 -330.48743 -330.48743 -0.69614633 0.54408998 -3.2432942 0.61076524 -330.48743 0 904800 -330.48744 -330.48744 -1.1588695 -2.2186653 -0.19239382 -1.0655493 -330.48744 0 904900 -330.48744 -330.48744 -0.15850705 0.026979338 -0.2855961 -0.21690438 -330.48744 0 905000 -330.48744 -330.48744 0.11126412 0.045472164 0.13110594 0.15721425 -330.48744 0 905100 -330.48744 -330.48744 0.0036919944 0.0020748989 0.0065587625 0.0024423218 -330.48744 0 905200 -330.48744 -330.48744 3.2724405e-05 4.9385266e-05 1.7843205e-05 3.0944743e-05 -330.48744 0 905229 -330.48744 -330.48744 -1.6401909e-05 -3.6594089e-05 -1.141895e-05 -1.1926869e-06 -330.48744 0 Loop time of 0.512115 on 1 procs for 615 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 = -330.486744153 -330.487437183 -330.487437183 Force two-norm initial, final = 0.476232 4.85423e-08 Force max component initial, final = 0.280177 4.5329e-08 Final line search alpha, max atom move = 1 4.5329e-08 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4322 | 0.4322 | 0.4322 | 0.0 | 84.40 Neigh | 0.013729 | 0.013729 | 0.013729 | 0.0 | 2.68 Comm | 0.015477 | 0.015477 | 0.015477 | 0.0 | 3.02 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.0006032 | 0.0006032 | 0.0006032 | 0.0 | 0.12 Other | | 0.04999 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 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 : 905229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905229 -330.44919 -330.44919 81.237975 -190.57435 180.27524 254.01303 -330.44919 0 905300 -330.44999 -330.44999 5.2810355 4.7906501 10.158229 0.8942272 -330.44999 0 905400 -330.45 -330.45 -0.045329345 -0.085110321 -0.072834613 0.021956901 -330.45 0 905500 -330.45 -330.45 0.011002208 -0.028559983 0.039561654 0.022004954 -330.45 0 905600 -330.45 -330.45 -0.021741726 -0.021712398 -0.030799541 -0.012713238 -330.45 0 905700 -330.45 -330.45 -0.0010431789 0.00099958416 -0.00093121527 -0.0031979057 -330.45 0 905800 -330.45 -330.45 -2.1671033e-05 -6.1417707e-05 -9.6637256e-05 9.3041863e-05 -330.45 0 905900 -330.45 -330.45 1.7222926e-05 1.3912066e-05 1.6970303e-05 2.0786408e-05 -330.45 0 906000 -330.45 -330.45 1.4763136e-06 5.4125787e-07 3.3980715e-06 4.896114e-07 -330.45 0 906059 -330.45 -330.45 1.6472103e-09 5.8950798e-09 -4.4885475e-09 3.5350986e-09 -330.45 0 Loop time of 0.714128 on 1 procs for 830 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.449190689 -330.450000685 -330.450000685 Force two-norm initial, final = 0.463689 1.90858e-11 Force max component initial, final = 0.314547 7.30234e-12 Final line search alpha, max atom move = 1 7.30234e-12 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59319 | 0.59319 | 0.59319 | 0.0 | 83.07 Neigh | 0.027911 | 0.027911 | 0.027911 | 0.0 | 3.91 Comm | 0.022133 | 0.022133 | 0.022133 | 0.0 | 3.10 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.00088406 | 0.00088406 | 0.00088406 | 0.0 | 0.12 Other | | 0.06983 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14798 ave 14798 max 14798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14798 Ave neighs/atom = 127.569 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 : 906059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 906059 -330.4137 -330.4137 83.740901 -130.54958 146.30781 235.46447 -330.4137 0 906100 -330.41437 -330.41437 15.859435 24.084742 6.0281478 17.465415 -330.41437 0 906200 -330.41439 -330.41439 1.391081 -0.94755081 2.8490662 2.2717277 -330.41439 0 906300 -330.41439 -330.41439 -0.0064594917 0.028384925 0.015999387 -0.063762787 -330.41439 0 906400 -330.41439 -330.41439 0.0035584237 0.0035787047 0.0035919323 0.003504634 -330.41439 0 906500 -330.41439 -330.41439 8.087467e-07 5.54193e-07 2.3142457e-06 -4.4219857e-07 -330.41439 0 906521 -330.41439 -330.41439 3.3144959e-05 2.3723035e-05 2.6057554e-05 4.9654288e-05 -330.41439 0 Loop time of 0.369294 on 1 procs for 462 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.413704362 -330.414392281 -330.414392281 Force two-norm initial, final = 0.391454 7.59648e-08 Force max component initial, final = 0.291598 6.14865e-08 Final line search alpha, max atom move = 1 6.14865e-08 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31101 | 0.31101 | 0.31101 | 0.0 | 84.22 Neigh | 0.011145 | 0.011145 | 0.011145 | 0.0 | 3.02 Comm | 0.011143 | 0.011143 | 0.011143 | 0.0 | 3.02 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.03 Modify | 0.00042963 | 0.00042963 | 0.00042963 | 0.0 | 0.12 Other | | 0.03547 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 906521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 906521 -330.38433 -330.38433 80.349816 -48.076365 105.56121 183.5646 -330.38433 0 906600 -330.38476 -330.38476 -1.9549257 1.2787842 -1.1813616 -5.9621996 -330.38476 0 906700 -330.38476 -330.38476 -0.077821653 -0.71610777 0.85735711 -0.3747143 -330.38476 0 906800 -330.38476 -330.38476 0.070481397 -0.080475679 0.29487128 -0.0029514133 -330.38476 0 906900 -330.38476 -330.38476 -0.00077461231 -0.0030632741 -0.0033406111 0.0040800482 -330.38476 0 906946 -330.38476 -330.38476 0.010520338 -0.0035006068 0.011600463 0.023461157 -330.38476 0 Loop time of 0.358662 on 1 procs for 425 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 = -330.384334854 -330.384762801 -330.384762801 Force two-norm initial, final = 0.27989 3.32953e-05 Force max component initial, final = 0.227343 2.90553e-05 Final line search alpha, max atom move = 1 2.90553e-05 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29545 | 0.29545 | 0.29545 | 0.0 | 82.37 Neigh | 0.016851 | 0.016851 | 0.016851 | 0.0 | 4.70 Comm | 0.011352 | 0.011352 | 0.011352 | 0.0 | 3.17 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00044751 | 0.00044751 | 0.00044751 | 0.0 | 0.12 Other | | 0.03449 | | | 9.62 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: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 906946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 906946 -330.3642 -330.3642 61.078047 13.676322 60.928612 108.62921 -330.3642 0 907000 -330.36438 -330.36438 1.8471585 2.6645248 -0.12347619 3.0004268 -330.36438 0 907100 -330.36438 -330.36438 -0.3286246 -0.031553883 -0.4008823 -0.5534376 -330.36438 0 907200 -330.36438 -330.36438 -0.18371199 -0.34653366 -0.1108538 -0.093748499 -330.36438 0 907291 -330.36438 -330.36438 0.046034551 0.032382638 0.06624744 0.039473576 -330.36438 0 Loop time of 0.291503 on 1 procs for 345 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.3641989 -330.364378302 -330.364378302 Force two-norm initial, final = 0.163336 0.00011857 Force max component initial, final = 0.134546 8.20578e-05 Final line search alpha, max atom move = 1 8.20578e-05 Iterations, force evaluations = 345 690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24273 | 0.24273 | 0.24273 | 0.0 | 83.27 Neigh | 0.010941 | 0.010941 | 0.010941 | 0.0 | 3.75 Comm | 0.0089765 | 0.0089765 | 0.0089765 | 0.0 | 3.08 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.02 Modify | 0.00034213 | 0.00034213 | 0.00034213 | 0.0 | 0.12 Other | | 0.02847 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 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 : 907291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 907291 -330.35502 -330.35502 12.423999 12.061589 11.813576 13.396831 -330.35502 0 907300 -330.35504 -330.35504 1.8760312 1.4559766 -0.91361908 5.085736 -330.35504 0 907400 -330.35504 -330.35504 1.0575487 -0.36421989 1.0598872 2.4769787 -330.35504 0 907500 -330.35504 -330.35504 0.20710762 0.45925569 0.040229244 0.12183792 -330.35504 0 907600 -330.35504 -330.35504 0.22164089 0.31948332 0.45307108 -0.10763173 -330.35504 0 907700 -330.35504 -330.35504 -0.0017211117 -0.0018466544 -0.0017332259 -0.0015834547 -330.35504 0 907800 -330.35504 -330.35504 -3.2444514e-06 -2.6591356e-06 -4.4371847e-06 -2.6370339e-06 -330.35504 0 907824 -330.35504 -330.35504 -6.5998018e-08 -1.0061546e-06 3.9339436e-07 4.1476617e-07 -330.35504 0 Loop time of 0.431334 on 1 procs for 533 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 = -330.355019701 -330.355042734 -330.355042734 Force two-norm initial, final = 0.0327211 1.47687e-09 Force max component initial, final = 0.0165941 1.24628e-09 Final line search alpha, max atom move = 1 1.24628e-09 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37159 | 0.37159 | 0.37159 | 0.0 | 86.15 Neigh | 0.0036747 | 0.0036747 | 0.0036747 | 0.0 | 0.85 Comm | 0.012825 | 0.012825 | 0.012825 | 0.0 | 2.97 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00055146 | 0.00055146 | 0.00055146 | 0.0 | 0.13 Other | | 0.04259 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 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 : 907824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 907824 -330.3572 -330.3572 -51.64931 -26.663246 -38.934373 -89.350312 -330.3572 0 907900 -330.35726 -330.35726 -0.68297752 -0.46077 0.26124139 -1.8494039 -330.35726 0 908000 -330.35726 -330.35726 0.13889799 -0.74793125 0.53549548 0.62912975 -330.35726 0 908100 -330.35726 -330.35726 0.11800849 0.2458436 0.058431008 0.04975087 -330.35726 0 908200 -330.35726 -330.35726 0.007176819 0.022573808 0.00232121 -0.0033645615 -330.35726 0 908300 -330.35726 -330.35726 -0.00019549207 -0.00037418861 -0.0017790958 0.0015668082 -330.35726 0 908400 -330.35726 -330.35726 -0.00015858265 -3.8176671e-05 -0.00017558823 -0.00026198305 -330.35726 0 908500 -330.35726 -330.35726 6.3303642e-06 6.4804483e-06 4.8134434e-05 -3.562379e-05 -330.35726 0 908529 -330.35726 -330.35726 -1.4574216e-07 -1.8472476e-07 -1.3580918e-07 -1.1669254e-07 -330.35726 0 Loop time of 0.589951 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 = -330.357201554 -330.357263633 -330.357263633 Force two-norm initial, final = 0.127512 8.74598e-09 Force max component initial, final = 0.110676 2.31063e-09 Final line search alpha, max atom move = 1 2.31063e-09 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49647 | 0.49647 | 0.49647 | 0.0 | 84.15 Neigh | 0.015218 | 0.015218 | 0.015218 | 0.0 | 2.58 Comm | 0.018245 | 0.018245 | 0.018245 | 0.0 | 3.09 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.02 Modify | 0.00076914 | 0.00076914 | 0.00076914 | 0.0 | 0.13 Other | | 0.05911 | | | 10.02 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: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 908529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 908529 -330.37042 -330.37042 -102.60022 -32.759837 -87.870849 -187.16996 -330.37042 0 908600 -330.37071 -330.37071 5.007243 1.300834 9.4985666 4.2223284 -330.37071 0 908700 -330.37072 -330.37072 0.15634232 1.0051034 0.11436884 -0.65044526 -330.37072 0 908800 -330.37072 -330.37072 -0.017858094 0.095025388 -0.056307002 -0.092292669 -330.37072 0 908900 -330.37072 -330.37072 0.014412164 -0.087264337 -0.0074185443 0.13791937 -330.37072 0 909000 -330.37072 -330.37072 0.00022432322 -0.00046681001 0.00072245368 0.00041732598 -330.37072 0 909034 -330.37072 -330.37072 7.5208594e-06 5.4371669e-05 -2.8182756e-05 -3.6263355e-06 -330.37072 0 Loop time of 0.42304 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 = -330.370422998 -330.370718045 -330.370718045 Force two-norm initial, final = 0.265608 4.54712e-07 Force max component initial, final = 0.231831 1.15693e-07 Final line search alpha, max atom move = 1 1.15693e-07 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34894 | 0.34894 | 0.34894 | 0.0 | 82.48 Neigh | 0.019639 | 0.019639 | 0.019639 | 0.0 | 4.64 Comm | 0.013142 | 0.013142 | 0.013142 | 0.0 | 3.11 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.02 Modify | 0.00051332 | 0.00051332 | 0.00051332 | 0.0 | 0.12 Other | | 0.04072 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 909034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909034 -330.39327 -330.39327 -125.77596 21.516386 -131.35218 -267.49208 -330.39327 0 909100 -330.39387 -330.39387 -1.2325252 0.40507122 -5.5045681 1.4019213 -330.39387 0 909200 -330.39389 -330.39389 1.76895 1.0409902 1.3409639 2.9248958 -330.39389 0 909300 -330.39389 -330.39389 -0.060684006 -0.064513454 -0.05287211 -0.064666455 -330.39389 0 909400 -330.39389 -330.39389 -0.0066813529 -0.017265391 -0.010235373 0.007456705 -330.39389 0 909446 -330.39389 -330.39389 -1.3524244e-05 -4.041805e-05 -3.5229471e-05 3.507479e-05 -330.39389 0 Loop time of 0.35117 on 1 procs for 412 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.393265408 -330.393886453 -330.393886453 Force two-norm initial, final = 0.379497 8.23002e-08 Force max component initial, final = 0.331285 5.00473e-08 Final line search alpha, max atom move = 1 5.00473e-08 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28451 | 0.28451 | 0.28451 | 0.0 | 81.02 Neigh | 0.021904 | 0.021904 | 0.021904 | 0.0 | 6.24 Comm | 0.011085 | 0.011085 | 0.011085 | 0.0 | 3.16 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.0004127 | 0.0004127 | 0.0004127 | 0.0 | 0.12 Other | | 0.03318 | | | 9.45 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: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 909446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909446 -330.423 -330.423 -132.98483 96.022542 -168.97322 -326.0038 -330.423 0 909500 -330.42392 -330.42392 11.020673 1.2711331 35.012749 -3.2218634 -330.42392 0 909600 -330.42397 -330.42397 -1.8541348 -3.0612112 -1.5277205 -0.97347264 -330.42397 0 909700 -330.42398 -330.42398 -1.1871616 -0.2564383 -0.36088343 -2.9441631 -330.42398 0 909800 -330.42398 -330.42398 -4.6245149 1.5899621 -12.007327 -3.4561798 -330.42398 0 909900 -330.42398 -330.42398 -0.16060466 -0.13955168 -0.11338607 -0.22887622 -330.42398 0 909979 -330.42398 -330.42398 -0.00045511004 0.0024567637 0.00060265872 -0.0044247525 -330.42398 0 Loop time of 0.470635 on 1 procs for 533 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.423002642 -330.423977424 -330.423977424 Force two-norm initial, final = 0.480837 7.66675e-06 Force max component initial, final = 0.403702 5.4799e-06 Final line search alpha, max atom move = 1 5.4799e-06 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37351 | 0.37351 | 0.37351 | 0.0 | 79.36 Neigh | 0.035799 | 0.035799 | 0.035799 | 0.0 | 7.61 Comm | 0.016748 | 0.016748 | 0.016748 | 0.0 | 3.56 Output | 8.5592e-05 | 8.5592e-05 | 8.5592e-05 | 0.0 | 0.02 Modify | 0.00057745 | 0.00057745 | 0.00057745 | 0.0 | 0.12 Other | | 0.04392 | | | 9.33 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: 14781 ave 14781 max 14781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14781 Ave neighs/atom = 127.422 Neighbor list builds = 88 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 909979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909979 -330.45619 -330.45619 -138.7027 150.02898 -203.30132 -362.83577 -330.45619 0 910000 -330.45723 -330.45723 -91.806859 -110.09325 -59.518258 -105.80907 -330.45723 0 910100 -330.45744 -330.45744 -1.1844017 3.6239011 -6.9021327 -0.2749734 -330.45744 0 910200 -330.45744 -330.45744 -0.35795755 -1.0688585 -0.48220842 0.47719425 -330.45744 0 910300 -330.45744 -330.45744 0.0090673863 -0.017309225 -0.013553624 0.058065008 -330.45744 0 910400 -330.45744 -330.45744 1.6486886e-05 0.00017173827 -6.4855749e-05 -5.7421859e-05 -330.45744 0 910455 -330.45744 -330.45744 -4.0299212e-06 -2.9902221e-06 -1.3312155e-05 4.2126132e-06 -330.45744 0 Loop time of 0.414523 on 1 procs for 476 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.456189255 -330.457442437 -330.457442437 Force two-norm initial, final = 0.558455 8.98474e-08 Force max component initial, final = 0.449255 1.79808e-08 Final line search alpha, max atom move = 1 1.79808e-08 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33043 | 0.33043 | 0.33043 | 0.0 | 79.71 Neigh | 0.030966 | 0.030966 | 0.030966 | 0.0 | 7.47 Comm | 0.013829 | 0.013829 | 0.013829 | 0.0 | 3.34 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.03 Modify | 0.00046825 | 0.00046825 | 0.00046825 | 0.0 | 0.11 Other | | 0.03872 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14793 ave 14793 max 14793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14793 Ave neighs/atom = 127.526 Neighbor list builds = 75 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 910455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 910455 -330.48872 -330.48872 -131.12742 185.19829 -228.6298 -349.95073 -330.48872 0 910500 -330.48982 -330.48982 -10.936767 -5.3390759 -11.978063 -15.493162 -330.48982 0 910600 -330.48992 -330.48992 -1.4606348 -0.13616725 -1.826637 -2.4191002 -330.48992 0 910700 -330.48992 -330.48992 -0.29477629 -0.68044404 0.29010667 -0.4939915 -330.48992 0 910800 -330.48992 -330.48992 -0.055824634 -0.010331291 -0.0051184466 -0.15202416 -330.48992 0 910900 -330.48992 -330.48992 0.045348098 0.056350743 -0.0072491933 0.086942745 -330.48992 0 911000 -330.48992 -330.48992 0.00084776143 0.00073793019 0.00034224161 0.0014631125 -330.48992 0 911100 -330.48992 -330.48992 0.0068677729 0.015662082 0.010586982 -0.0056457459 -330.48992 0 911200 -330.48992 -330.48992 6.5948176e-05 -4.5331296e-05 0.00016001065 8.3165174e-05 -330.48992 0 911300 -330.48992 -330.48992 -1.0901049e-07 -1.4013424e-07 -8.6030221e-08 -1.0086701e-07 -330.48992 0 911380 -330.48992 -330.48992 -7.0385615e-09 -9.8754527e-09 -5.1640558e-09 -6.076176e-09 -330.48992 0 Loop time of 0.793662 on 1 procs for 925 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 = -330.488723741 -330.489916091 -330.489916091 Force two-norm initial, final = 0.575428 1.61465e-11 Force max component initial, final = 0.43324 1.22202e-11 Final line search alpha, max atom move = 1 1.22202e-11 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65638 | 0.65638 | 0.65638 | 0.0 | 82.70 Neigh | 0.03333 | 0.03333 | 0.03333 | 0.0 | 4.20 Comm | 0.025136 | 0.025136 | 0.025136 | 0.0 | 3.17 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.03 Modify | 0.00096846 | 0.00096846 | 0.00096846 | 0.0 | 0.12 Other | | 0.07764 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 83 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 : 911380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911380 -330.51498 -330.51498 -100.54724 213.58746 -243.84198 -271.3872 -330.51498 0 911400 -330.5156 -330.5156 31.914497 117.08531 -38.062835 16.721012 -330.5156 0 911500 -330.51575 -330.51575 0.18822779 0.24464872 0.18149327 0.13854139 -330.51575 0 911600 -330.51575 -330.51575 0.019681954 -0.0032623043 0.041004599 0.021303566 -330.51575 0 911700 -330.51575 -330.51575 -0.010750417 -0.033439237 0.049360966 -0.048172981 -330.51575 0 911800 -330.51575 -330.51575 -0.0014396928 -0.0032949455 0.00094103335 -0.0019651662 -330.51575 0 911900 -330.51575 -330.51575 -4.5531875e-06 -3.8703544e-06 -5.8648291e-06 -3.9243792e-06 -330.51575 0 911992 -330.51575 -330.51575 -1.1261464e-08 -3.155575e-08 -1.949419e-08 1.7265546e-08 -330.51575 0 Loop time of 0.513181 on 1 procs for 612 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 = -330.514982164 -330.515754006 -330.515754006 Force two-norm initial, final = 0.529313 8.36537e-11 Force max component initial, final = 0.335932 3.90424e-11 Final line search alpha, max atom move = 1 3.90424e-11 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42646 | 0.42646 | 0.42646 | 0.0 | 83.10 Neigh | 0.020196 | 0.020196 | 0.020196 | 0.0 | 3.94 Comm | 0.015908 | 0.015908 | 0.015908 | 0.0 | 3.10 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.02 Modify | 0.00065112 | 0.00065112 | 0.00065112 | 0.0 | 0.13 Other | | 0.04985 | | | 9.71 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: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 53 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 : 911992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911992 -330.52791 -330.52791 -48.165361 235.50646 -249.6642 -130.33833 -330.52791 0 912000 -330.52813 -330.52813 12.206644 6.7688305 23.663047 6.188055 -330.52813 0 912100 -330.52819 -330.52819 -0.40167114 -0.40318086 -0.38588079 -0.41595178 -330.52819 0 912200 -330.52819 -330.52819 -0.6712794 -0.97975823 -0.57607419 -0.45800577 -330.52819 0 912300 -330.52819 -330.52819 -0.2888287 -0.6383851 -0.32432719 0.096226186 -330.52819 0 912400 -330.52819 -330.52819 -0.14265849 -0.22516093 -0.17667433 -0.026140216 -330.52819 0 912500 -330.52819 -330.52819 0.02123456 0.021277381 -0.081957074 0.12438337 -330.52819 0 912600 -330.52819 -330.52819 0.0043930969 -0.0078733219 0.0025779567 0.018474656 -330.52819 0 912700 -330.52819 -330.52819 1.4623693e-05 -8.9880564e-06 0.00044300413 -0.00039014499 -330.52819 0 912800 -330.52819 -330.52819 -4.8879991e-06 -9.5346812e-06 -7.1970934e-07 -4.4096068e-06 -330.52819 0 912851 -330.52819 -330.52819 1.8122124e-09 -2.0411697e-09 3.5720091e-09 3.9057977e-09 -330.52819 0 Loop time of 0.690577 on 1 procs for 859 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.527908325 -330.528192476 -330.528192476 Force two-norm initial, final = 0.456258 2.27282e-11 Force max component initial, final = 0.30901 5.08366e-12 Final line search alpha, max atom move = 1 5.08366e-12 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58193 | 0.58193 | 0.58193 | 0.0 | 84.27 Neigh | 0.017176 | 0.017176 | 0.017176 | 0.0 | 2.49 Comm | 0.021437 | 0.021437 | 0.021437 | 0.0 | 3.10 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.00085831 | 0.00085831 | 0.00085831 | 0.0 | 0.12 Other | | 0.06902 | | | 9.99 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: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 912851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 912851 -330.52058 -330.52058 31.23128 248.45257 -238.65228 83.89355 -330.52058 0 912900 -330.5208 -330.5208 0.027611008 -0.25623739 0.40097208 -0.061901661 -330.5208 0 913000 -330.5208 -330.5208 0.31157158 -0.22490983 0.68424265 0.47538192 -330.5208 0 913100 -330.52081 -330.52081 0.15563388 0.45282142 -0.016384102 0.030464328 -330.52081 0 913200 -330.52081 -330.52081 0.040946146 0.10885309 0.0037443563 0.010240995 -330.52081 0 913288 -330.52081 -330.52081 -0.0034665518 -0.0075379078 -0.00083184414 -0.0020299035 -330.52081 0 Loop time of 0.36249 on 1 procs for 437 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.520583836 -330.520805105 -330.520805105 Force two-norm initial, final = 0.44026 1.83921e-05 Force max component initial, final = 0.307495 9.32657e-06 Final line search alpha, max atom move = 1 9.32657e-06 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30298 | 0.30298 | 0.30298 | 0.0 | 83.58 Neigh | 0.012114 | 0.012114 | 0.012114 | 0.0 | 3.34 Comm | 0.011109 | 0.011109 | 0.011109 | 0.0 | 3.06 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.02 Modify | 0.00045419 | 0.00045419 | 0.00045419 | 0.0 | 0.13 Other | | 0.03577 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 913288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 913288 -330.48637 -330.48637 205.37261 313.01104 -212.71696 515.82373 -330.48637 0 913300 -330.48838 -330.48838 43.54445 69.176462 15.701476 45.755413 -330.48838 0 913400 -330.48877 -330.48877 -4.3969405 -9.5538086 -7.3029781 3.6659652 -330.48877 0 913500 -330.48877 -330.48877 -2.0351465 -1.6887175 -1.6080943 -2.8086278 -330.48877 0 913600 -330.48877 -330.48877 -0.80779342 -0.05411724 -0.6895303 -1.6797327 -330.48877 0 913700 -330.48877 -330.48877 0.03494106 -1.1827576 -0.060080291 1.347661 -330.48877 0 913800 -330.48877 -330.48877 -0.0026105576 -0.0010046575 0.0019730155 -0.0088000306 -330.48877 0 913825 -330.48877 -330.48877 -0.0011692826 -0.004618644 -0.065936717 0.067047513 -330.48877 0 Loop time of 0.447571 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 = -330.486369209 -330.488774727 -330.488774727 Force two-norm initial, final = 0.812472 0.00011705 Force max component initial, final = 0.638423 8.29685e-05 Final line search alpha, max atom move = 1 8.29685e-05 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36474 | 0.36474 | 0.36474 | 0.0 | 81.49 Neigh | 0.025152 | 0.025152 | 0.025152 | 0.0 | 5.62 Comm | 0.014245 | 0.014245 | 0.014245 | 0.0 | 3.18 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.03 Modify | 0.00052762 | 0.00052762 | 0.00052762 | 0.0 | 0.12 Other | | 0.04278 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 913825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 913825 -330.4222 -330.4222 412.61114 364.66981 -172.30758 1045.4712 -330.4222 0 913900 -330.43006 -330.43006 0.16988859 1.6238134 -2.5845715 1.4704239 -330.43006 0 914000 -330.43019 -330.43019 15.201441 17.179599 11.601776 16.822949 -330.43019 0 914100 -330.43019 -330.43019 0.13362713 0.44641638 -0.10670005 0.061165058 -330.43019 0 914200 -330.43019 -330.43019 -0.024292982 -0.012860844 0.086863685 -0.14688179 -330.43019 0 914300 -330.43019 -330.43019 -0.0056802928 -0.0077537104 -0.0061337695 -0.0031533985 -330.43019 0 914400 -330.43019 -330.43019 -0.000128687 -0.00028005118 0.00012201456 -0.00022802439 -330.43019 0 914500 -330.43019 -330.43019 -1.21672e-07 3.5941096e-08 -2.0359486e-07 -1.9736223e-07 -330.43019 0 914539 -330.43019 -330.43019 -5.5787505e-10 -1.588525e-10 -1.4455706e-10 -1.3702156e-09 -330.43019 0 Loop time of 0.586254 on 1 procs for 714 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.422195686 -330.430190835 -330.430190835 Force two-norm initial, final = 1.4333 1.23076e-11 Force max component initial, final = 1.29416 3.82866e-12 Final line search alpha, max atom move = 1 3.82866e-12 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4735 | 0.4735 | 0.4735 | 0.0 | 80.77 Neigh | 0.037481 | 0.037481 | 0.037481 | 0.0 | 6.39 Comm | 0.018988 | 0.018988 | 0.018988 | 0.0 | 3.24 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00066614 | 0.00066614 | 0.00066614 | 0.0 | 0.11 Other | | 0.05549 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 Neighbor list builds = 104 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 914539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 914539 -330.33761 -330.33761 507.23518 307.4643 -125.32002 1339.5613 -330.33761 0 914600 -330.34962 -330.34962 -4.5426055 -4.8389113 -0.5953936 -8.1935116 -330.34962 0 914700 -330.34989 -330.34989 0.17686633 1.267579 0.73442037 -1.4714004 -330.34989 0 914800 -330.34989 -330.34989 -0.19989579 -0.52940968 0.28313523 -0.35341293 -330.34989 0 914900 -330.34989 -330.34989 0.030089757 0.030051851 0.028689003 0.031528417 -330.34989 0 915000 -330.34989 -330.34989 -0.00093729712 -0.0012164462 -5.4806997e-05 -0.0015406382 -330.34989 0 915100 -330.34989 -330.34989 -0.00014524264 -0.00014356827 -0.00029902739 6.8677549e-06 -330.34989 0 915200 -330.34989 -330.34989 0.0003489415 0.00045370144 0.00022989956 0.00036322351 -330.34989 0 915300 -330.34989 -330.34989 -1.0459024e-08 -1.8101934e-07 2.7386681e-07 -1.2422454e-07 -330.34989 0 915384 -330.34989 -330.34989 3.8667602e-08 2.875494e-08 7.4791224e-08 1.2456641e-08 -330.34989 0 Loop time of 0.713577 on 1 procs for 845 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.337611913 -330.349890467 -330.349890467 Force two-norm initial, final = 1.77076 1.00633e-10 Force max component initial, final = 1.65869 9.26645e-11 Final line search alpha, max atom move = 1 9.26645e-11 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58195 | 0.58195 | 0.58195 | 0.0 | 81.55 Neigh | 0.038896 | 0.038896 | 0.038896 | 0.0 | 5.45 Comm | 0.022807 | 0.022807 | 0.022807 | 0.0 | 3.20 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00087929 | 0.00087929 | 0.00087929 | 0.0 | 0.12 Other | | 0.06889 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 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 : 915384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915384 -330.24131 -330.24131 536.3954 217.10032 -80.262842 1472.3487 -330.24131 0 915400 -330.25435 -330.25435 71.920713 -186.56943 408.25833 -5.9267647 -330.25435 0 915500 -330.25561 -330.25561 -14.803056 -22.347007 0.31077683 -22.372937 -330.25561 0 915600 -330.25562 -330.25562 -0.1292318 0.28001741 -0.73913733 0.071424505 -330.25562 0 915700 -330.25562 -330.25562 1.157304 1.313955 0.94564283 1.2123141 -330.25562 0 915800 -330.25562 -330.25562 0.0023730124 -0.07891365 0.17017355 -0.084140866 -330.25562 0 915900 -330.25562 -330.25562 0.00077324175 -0.0034679877 0.0039203 0.0018674129 -330.25562 0 916000 -330.25562 -330.25562 5.0224357e-06 -0.00011602428 0.00021353297 -8.244138e-05 -330.25562 0 916100 -330.25562 -330.25562 -3.9125731e-05 -1.2325549e-05 -2.9943365e-05 -7.5108278e-05 -330.25562 0 916169 -330.25562 -330.25562 -9.9820936e-08 -2.9426824e-07 -4.8308593e-08 4.3114027e-08 -330.25562 0 Loop time of 0.677387 on 1 procs for 785 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.241311856 -330.25562148 -330.25562148 Force two-norm initial, final = 1.91568 4.39957e-10 Force max component initial, final = 1.82375 3.64712e-10 Final line search alpha, max atom move = 1 3.64712e-10 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5529 | 0.5529 | 0.5529 | 0.0 | 81.62 Neigh | 0.03521 | 0.03521 | 0.03521 | 0.0 | 5.20 Comm | 0.021786 | 0.021786 | 0.021786 | 0.0 | 3.22 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00087547 | 0.00087547 | 0.00087547 | 0.0 | 0.13 Other | | 0.06646 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14745 ave 14745 max 14745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14745 Ave neighs/atom = 127.112 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 : 916169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 916169 -330.14039 -330.14039 541.98427 143.69404 -36.97671 1519.2355 -330.14039 0 916200 -330.15437 -330.15437 38.873441 13.444128 95.985261 7.1909335 -330.15437 0 916300 -330.15513 -330.15513 0.12070452 -0.30320083 -0.26773801 0.93305241 -330.15513 0 916400 -330.15513 -330.15513 -0.16315241 0.13770415 -0.47851937 -0.14864201 -330.15513 0 916500 -330.15513 -330.15513 -0.45623741 -0.61651993 -0.31318521 -0.43900709 -330.15513 0 916600 -330.15513 -330.15513 0.053387528 0.32522024 -0.2024509 0.037393238 -330.15513 0 916700 -330.15513 -330.15513 -0.054042278 -0.05574119 -0.033242163 -0.07314348 -330.15513 0 916800 -330.15513 -330.15513 0.021749196 0.029660219 0.014885887 0.020701481 -330.15513 0 916900 -330.15513 -330.15513 0.043608682 0.036333383 0.040306967 0.054185696 -330.15513 0 917000 -330.15513 -330.15513 2.5168402e-05 7.0459969e-05 5.2763991e-05 -4.7718755e-05 -330.15513 0 917100 -330.15513 -330.15513 2.1219657e-06 -1.1519294e-05 1.9309188e-05 -1.4239974e-06 -330.15513 0 917200 -330.15513 -330.15513 -3.3299202e-07 -2.9747862e-07 -3.1579331e-07 -3.8570415e-07 -330.15513 0 917269 -330.15513 -330.15513 -6.0002332e-09 3.1504886e-09 -2.7690727e-09 -1.8382115e-08 -330.15513 0 Loop time of 0.906666 on 1 procs for 1100 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 = -330.140386855 -330.155132133 -330.155132133 Force two-norm initial, final = 1.96299 4.04648e-11 Force max component initial, final = 1.88253 2.2771e-11 Final line search alpha, max atom move = 1 2.2771e-11 Iterations, force evaluations = 1100 2200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75851 | 0.75851 | 0.75851 | 0.0 | 83.66 Neigh | 0.028914 | 0.028914 | 0.028914 | 0.0 | 3.19 Comm | 0.028608 | 0.028608 | 0.028608 | 0.0 | 3.16 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.03 Modify | 0.0011363 | 0.0011363 | 0.0011363 | 0.0 | 0.13 Other | | 0.08926 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14726 ave 14726 max 14726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14726 Ave neighs/atom = 126.948 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 : 917269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 917269 -330.04141 -330.04141 537.95516 101.44728 2.4798096 1509.9384 -330.04141 0 917300 -330.05489 -330.05489 83.948925 120.72981 47.617429 83.499539 -330.05489 0 917400 -330.05546 -330.05546 -0.27597357 -0.042537947 0.80235195 -1.5877347 -330.05546 0 917500 -330.05547 -330.05547 -0.26638557 -1.3980399 -0.085823282 0.6847065 -330.05547 0 917600 -330.05548 -330.05548 0.072699957 0.18843108 -0.47110449 0.50077328 -330.05548 0 917700 -330.05548 -330.05548 0.023211022 0.02480466 -0.012496645 0.057325053 -330.05548 0 917709 -330.05548 -330.05548 -0.030459946 -0.035185699 -0.033575238 -0.0226189 -330.05548 0 Loop time of 0.399372 on 1 procs for 440 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.041411724 -330.055475576 -330.055475576 Force two-norm initial, final = 1.94545 6.93347e-05 Force max component initial, final = 1.87174 4.36443e-05 Final line search alpha, max atom move = 1 4.36443e-05 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30504 | 0.30504 | 0.30504 | 0.0 | 76.38 Neigh | 0.041927 | 0.041927 | 0.041927 | 0.0 | 10.50 Comm | 0.016 | 0.016 | 0.016 | 0.0 | 4.01 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.03 Modify | 0.00043178 | 0.00043178 | 0.00043178 | 0.0 | 0.11 Other | | 0.03587 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 917709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 917709 -329.94954 -329.94954 514.22467 69.672252 27.630263 1445.3715 -329.94954 0 917800 -329.96188 -329.96188 10.515956 8.793537 4.3619929 18.392338 -329.96188 0 917900 -329.962 -329.962 -0.017528483 0.35755567 -0.67492369 0.26478256 -329.962 0 918000 -329.962 -329.962 0.059601202 0.064946826 0.037944938 0.075911842 -329.962 0 918100 -329.962 -329.962 0.05321084 0.046178122 0.020769944 0.092684454 -329.962 0 918200 -329.962 -329.962 2.1763472e-05 1.1394422e-05 1.095924e-05 4.2936754e-05 -329.962 0 918300 -329.962 -329.962 1.3544708e-07 3.3120432e-07 1.852517e-07 -1.1011479e-07 -329.962 0 918344 -329.962 -329.962 9.5632549e-08 -1.2920403e-07 3.9975218e-07 1.6349496e-08 -329.962 0 Loop time of 0.557603 on 1 procs for 635 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 = -329.949536777 -329.961998553 -329.961998553 Force two-norm initial, final = 1.8595 5.83482e-10 Force max component initial, final = 1.79243 4.95934e-10 Final line search alpha, max atom move = 1 4.95934e-10 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45161 | 0.45161 | 0.45161 | 0.0 | 80.99 Neigh | 0.031979 | 0.031979 | 0.031979 | 0.0 | 5.74 Comm | 0.018185 | 0.018185 | 0.018185 | 0.0 | 3.26 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00067544 | 0.00067544 | 0.00067544 | 0.0 | 0.12 Other | | 0.05502 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 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 : 918344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918344 -329.86715 -329.86715 462.51602 25.898259 32.958432 1328.6914 -329.86715 0 918400 -329.87724 -329.87724 -16.101004 -9.7467232 -9.5227889 -29.033501 -329.87724 0 918500 -329.87739 -329.87739 -4.5236454 -7.7187994 -2.2092906 -3.6428461 -329.87739 0 918600 -329.8774 -329.8774 0.074459931 -0.36537299 0.85996018 -0.2712074 -329.8774 0 918700 -329.8774 -329.8774 0.18171338 0.1400105 0.12257023 0.28255941 -329.8774 0 918800 -329.8774 -329.8774 -0.046251027 0.28309198 -0.13424146 -0.2876036 -329.8774 0 918900 -329.8774 -329.8774 -0.023279135 0.008196051 -0.047050884 -0.030982572 -329.8774 0 919000 -329.8774 -329.8774 -0.0082116903 -0.052457026 -0.0036272352 0.031449191 -329.8774 0 919100 -329.8774 -329.8774 -0.00033154923 0.0059720458 -0.0050404711 -0.0019262224 -329.8774 0 919200 -329.8774 -329.8774 -4.5150995e-06 -5.5821987e-06 -3.9220534e-06 -4.0410463e-06 -329.8774 0 919300 -329.8774 -329.8774 4.8938968e-10 1.7703538e-08 3.3681392e-09 -1.9603508e-08 -329.8774 0 919361 -329.8774 -329.8774 -1.682677e-08 6.8365088e-09 -3.7064168e-08 -2.0252649e-08 -329.8774 0 Loop time of 0.856333 on 1 procs for 1017 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.867152998 -329.877398217 -329.877398217 Force two-norm initial, final = 1.7072 5.35903e-11 Force max component initial, final = 1.6484 4.59984e-11 Final line search alpha, max atom move = 1 4.59984e-11 Iterations, force evaluations = 1017 2034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69702 | 0.69702 | 0.69702 | 0.0 | 81.40 Neigh | 0.048396 | 0.048396 | 0.048396 | 0.0 | 5.65 Comm | 0.027417 | 0.027417 | 0.027417 | 0.0 | 3.20 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.02 Modify | 0.0010655 | 0.0010655 | 0.0010655 | 0.0 | 0.12 Other | | 0.08223 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 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 : 919361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 919361 -329.88078 -329.88078 -18.285495 -7.0032904 7.1768429 -55.030037 -329.88078 0 919400 -329.8808 -329.8808 0.94602247 2.1248188 -0.26116564 0.9744142 -329.8808 0 919500 -329.8808 -329.8808 0.30151551 0.17704799 0.12940974 0.5980888 -329.8808 0 919600 -329.8808 -329.8808 -1.1616841e-06 0.040583722 -0.050709433 0.010122226 -329.8808 0 919700 -329.8808 -329.8808 0.0011732958 0.006951553 -0.0010385806 -0.0023930849 -329.8808 0 919800 -329.8808 -329.8808 -9.1747786e-06 -2.8206845e-05 -2.6577559e-05 2.7260068e-05 -329.8808 0 919830 -329.8808 -329.8808 1.1330033e-06 -4.7671938e-06 -4.5335436e-06 1.2699747e-05 -329.8808 0 Loop time of 0.357243 on 1 procs for 469 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.880779579 -329.880797281 -329.880797281 Force two-norm initial, final = 0.0714585 2.53729e-08 Force max component initial, final = 0.0682964 1.57615e-08 Final line search alpha, max atom move = 1 1.57615e-08 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30653 | 0.30653 | 0.30653 | 0.0 | 85.81 Neigh | 0.0045314 | 0.0045314 | 0.0045314 | 0.0 | 1.27 Comm | 0.010711 | 0.010711 | 0.010711 | 0.0 | 3.00 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00047493 | 0.00047493 | 0.00047493 | 0.0 | 0.13 Other | | 0.03491 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 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 : 919830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 919830 -329.7978 -329.7978 397.58805 -19.425878 32.477927 1179.7121 -329.7978 0 919900 -329.80569 -329.80569 2.0547864 -7.4056883 11.021188 2.5488598 -329.80569 0 920000 -329.80573 -329.80573 0.10585346 -0.27402671 2.5057814 -1.9141943 -329.80573 0 920100 -329.80573 -329.80573 -0.9204501 -2.181957 -0.68750606 0.10811278 -329.80573 0 920200 -329.80573 -329.80573 0.8428528 1.1320761 0.52965203 0.86683022 -329.80573 0 920300 -329.80573 -329.80573 0.030888793 0.021133676 0.027901582 0.04363112 -329.80573 0 920400 -329.80573 -329.80573 0.00018731896 0.00020902667 0.00015858183 0.0001943484 -329.80573 0 920500 -329.80573 -329.80573 1.6624988e-08 -9.8883598e-08 -2.0069589e-07 3.4945445e-07 -329.80573 0 920588 -329.80573 -329.80573 2.3124439e-08 -1.489249e-07 8.837644e-08 1.2992177e-07 -329.80573 0 Loop time of 0.666055 on 1 procs for 758 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.797798248 -329.805732611 -329.805732611 Force two-norm initial, final = 1.51527 2.70624e-10 Force max component initial, final = 1.46409 1.84914e-10 Final line search alpha, max atom move = 1 1.84914e-10 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54482 | 0.54482 | 0.54482 | 0.0 | 81.80 Neigh | 0.033322 | 0.033322 | 0.033322 | 0.0 | 5.00 Comm | 0.021083 | 0.021083 | 0.021083 | 0.0 | 3.17 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.02 Modify | 0.00078964 | 0.00078964 | 0.00078964 | 0.0 | 0.12 Other | | 0.06588 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 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 : 920588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 920588 -329.73439 -329.73439 333.26418 -49.04988 30.494503 1018.3479 -329.73439 0 920600 -329.73957 -329.73957 -17.094066 -17.142866 11.517251 -45.656583 -329.73957 0 920700 -329.7402 -329.7402 0.26948928 -0.63075237 -1.1284 2.5676202 -329.7402 0 920800 -329.74024 -329.74024 -0.41698618 0.31923226 -1.5733791 0.0031883305 -329.74024 0 920900 -329.74024 -329.74024 -0.48833054 0.18505851 -0.55640677 -1.0936434 -329.74024 0 921000 -329.74024 -329.74024 0.052078647 0.052559066 -0.027236828 0.1309137 -329.74024 0 921100 -329.74024 -329.74024 0.020493254 0.053779088 0.023770782 -0.016070109 -329.74024 0 921200 -329.74024 -329.74024 0.040810479 0.075131983 -0.021965017 0.069264471 -329.74024 0 921300 -329.74024 -329.74024 0.033140776 0.025904218 0.026344537 0.047173574 -329.74024 0 921326 -329.74024 -329.74024 0.013696408 0.0021704885 0.025030402 0.013888333 -329.74024 0 Loop time of 0.610851 on 1 procs for 738 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.734394137 -329.740237093 -329.740237093 Force two-norm initial, final = 1.30903 3.57263e-05 Force max component initial, final = 1.26423 3.10814e-05 Final line search alpha, max atom move = 1 3.10814e-05 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49461 | 0.49461 | 0.49461 | 0.0 | 80.97 Neigh | 0.037879 | 0.037879 | 0.037879 | 0.0 | 6.20 Comm | 0.019209 | 0.019209 | 0.019209 | 0.0 | 3.14 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.03 Modify | 0.00071192 | 0.00071192 | 0.00071192 | 0.0 | 0.12 Other | | 0.05828 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 93 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 921326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 921326 -329.68031 -329.68031 274.54381 -59.34692 31.558249 851.42011 -329.68031 0 921400 -329.6843 -329.6843 -3.8652644 -7.342632 -9.501309 5.2481478 -329.6843 0 921500 -329.68438 -329.68438 -0.017389349 0.0066267394 0.17967988 -0.23847466 -329.68438 0 921600 -329.68438 -329.68438 0.055003127 -0.039504283 0.18357898 0.020934685 -329.68438 0 921700 -329.68438 -329.68438 0.0038371939 0.0036542819 0.0053732176 0.0024840822 -329.68438 0 921800 -329.68438 -329.68438 6.9509461e-05 -0.00051394255 0.00078964002 -6.7169083e-05 -329.68438 0 921900 -329.68438 -329.68438 -5.2153379e-09 2.4918094e-07 1.9122261e-07 -4.5604956e-07 -329.68438 0 922000 -329.68438 -329.68438 -3.6014276e-08 -1.5591101e-08 -6.3881049e-08 -2.8570677e-08 -329.68438 0 922027 -329.68438 -329.68438 -1.9817188e-08 -1.0059364e-08 -4.0091591e-08 -9.3006086e-09 -329.68438 0 Loop time of 0.609268 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 = -329.680311541 -329.684379257 -329.684379257 Force two-norm initial, final = 1.09586 5.29421e-11 Force max component initial, final = 1.05729 4.97949e-11 Final line search alpha, max atom move = 1 4.97949e-11 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49688 | 0.49688 | 0.49688 | 0.0 | 81.55 Neigh | 0.03326 | 0.03326 | 0.03326 | 0.0 | 5.46 Comm | 0.019297 | 0.019297 | 0.019297 | 0.0 | 3.17 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.00072479 | 0.00072479 | 0.00072479 | 0.0 | 0.12 Other | | 0.05895 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 922027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922027 -329.63579 -329.63579 220.86407 -52.361986 32.356461 682.59774 -329.63579 0 922100 -329.63839 -329.63839 11.476768 5.6854933 12.532469 16.212343 -329.63839 0 922200 -329.63841 -329.63841 -1.0081749 -3.2301789 -1.2142885 1.4199427 -329.63841 0 922300 -329.63841 -329.63841 -0.6559088 0.022537808 -1.8471037 -0.14316052 -329.63841 0 922400 -329.63842 -329.63842 0.048381162 0.074480748 -0.18622207 0.2568848 -329.63842 0 922468 -329.63842 -329.63842 0.043525983 -0.013222045 0.070874599 0.072925395 -329.63842 0 Loop time of 0.39246 on 1 procs for 441 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.635792359 -329.638416167 -329.638416167 Force two-norm initial, final = 0.879328 0.000130901 Force max component initial, final = 0.847843 9.05742e-05 Final line search alpha, max atom move = 1 9.05742e-05 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30461 | 0.30461 | 0.30461 | 0.0 | 77.61 Neigh | 0.039106 | 0.039106 | 0.039106 | 0.0 | 9.96 Comm | 0.013027 | 0.013027 | 0.013027 | 0.0 | 3.32 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00045013 | 0.00045013 | 0.00045013 | 0.0 | 0.11 Other | | 0.0352 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 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 : 922468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922468 -329.60132 -329.60132 171.84704 -29.04596 29.821967 514.76511 -329.60132 0 922500 -329.60275 -329.60275 -6.134701 -35.432018 -3.3962445 20.42416 -329.60275 0 922600 -329.60283 -329.60283 -0.4653847 -1.1638942 0.18735874 -0.41961866 -329.60283 0 922700 -329.60283 -329.60283 0.53187538 0.13784071 -0.17147455 1.62926 -329.60283 0 922800 -329.60283 -329.60283 0.054827063 -0.051442331 0.0088463879 0.20707713 -329.60283 0 922900 -329.60283 -329.60283 -0.0010725619 0.026102199 0.02871879 -0.058038674 -329.60283 0 923000 -329.60283 -329.60283 -1.5543903e-06 -1.6136674e-05 -9.3516669e-06 2.082517e-05 -329.60283 0 Loop time of 0.463041 on 1 procs for 532 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 = -329.601318464 -329.602827097 -329.602827097 Force two-norm initial, final = 0.662704 2.21205e-07 Force max component initial, final = 0.639504 5.20074e-08 Final line search alpha, max atom move = 1 5.20074e-08 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37104 | 0.37104 | 0.37104 | 0.0 | 80.13 Neigh | 0.033906 | 0.033906 | 0.033906 | 0.0 | 7.32 Comm | 0.014719 | 0.014719 | 0.014719 | 0.0 | 3.18 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00055385 | 0.00055385 | 0.00055385 | 0.0 | 0.12 Other | | 0.04272 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14657 ave 14657 max 14657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14657 Ave neighs/atom = 126.353 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 : 923000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 923000 -329.57767 -329.57767 124.22843 2.2330251 22.789326 347.66294 -329.57767 0 923100 -329.57838 -329.57838 -0.28294111 -2.3047729 -0.11369258 1.5696422 -329.57838 0 923200 -329.57838 -329.57838 0.4329975 0.38665083 -0.011104836 0.92344651 -329.57838 0 923300 -329.57838 -329.57838 0.2299931 0.3676215 0.27906428 0.04329351 -329.57838 0 923400 -329.57838 -329.57838 -0.0070941666 0.068079118 0.071577004 -0.16093862 -329.57838 0 923500 -329.57838 -329.57838 -0.037117615 -0.045937507 0.0048936432 -0.070308981 -329.57838 0 923600 -329.57838 -329.57838 0.012010508 -0.0084774137 0.007564382 0.036944557 -329.57838 0 923700 -329.57838 -329.57838 0.0003931837 -0.0047679576 0.0016909596 0.0042565491 -329.57838 0 923800 -329.57838 -329.57838 1.4244074e-05 1.1998246e-05 7.7811223e-06 2.2952854e-05 -329.57838 0 923884 -329.57838 -329.57838 -8.9872065e-09 -7.4943241e-09 -1.4386858e-08 -5.0804374e-09 -329.57838 0 Loop time of 0.728575 on 1 procs for 884 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 = -329.577673263 -329.578378248 -329.578378248 Force two-norm initial, final = 0.447301 2.3703e-11 Force max component initial, final = 0.431976 1.78777e-11 Final line search alpha, max atom move = 1 1.78777e-11 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61326 | 0.61326 | 0.61326 | 0.0 | 84.17 Neigh | 0.019403 | 0.019403 | 0.019403 | 0.0 | 2.66 Comm | 0.022513 | 0.022513 | 0.022513 | 0.0 | 3.09 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.0009079 | 0.0009079 | 0.0009079 | 0.0 | 0.12 Other | | 0.07234 | | | 9.93 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: 14665 ave 14665 max 14665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14665 Ave neighs/atom = 126.422 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 : 923884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 923884 -329.56574 -329.56574 68.25861 16.543094 12.017748 176.21499 -329.56574 0 923900 -329.56591 -329.56591 -17.982795 12.740248 -38.338644 -28.349989 -329.56591 0 924000 -329.56593 -329.56593 0.78373735 1.6779206 -0.72047819 1.3937696 -329.56593 0 924100 -329.56593 -329.56593 0.79670834 1.9412308 0.25568592 0.19320828 -329.56593 0 924200 -329.56593 -329.56593 0.22017924 0.41558414 -0.065750447 0.31070404 -329.56593 0 924300 -329.56593 -329.56593 0.0088736243 -0.13332703 -0.0023975171 0.16234542 -329.56593 0 924400 -329.56593 -329.56593 0.0019339664 0.0028039743 0.0014745935 0.0015233314 -329.56593 0 924500 -329.56593 -329.56593 -5.386905e-06 9.0220715e-07 -1.5877262e-05 -1.1856597e-06 -329.56593 0 924550 -329.56593 -329.56593 1.3714904e-07 4.5015316e-08 -7.1462054e-09 3.7357801e-07 -329.56593 0 Loop time of 0.55358 on 1 procs for 666 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 = -329.565735625 -329.565930599 -329.565930599 Force two-norm initial, final = 0.228123 1.17215e-09 Force max component initial, final = 0.218975 4.64233e-10 Final line search alpha, max atom move = 1 4.64233e-10 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46749 | 0.46749 | 0.46749 | 0.0 | 84.45 Neigh | 0.012896 | 0.012896 | 0.012896 | 0.0 | 2.33 Comm | 0.016704 | 0.016704 | 0.016704 | 0.0 | 3.02 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00072455 | 0.00072455 | 0.00072455 | 0.0 | 0.13 Other | | 0.05565 | | | 10.05 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: 14657 ave 14657 max 14657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14657 Ave neighs/atom = 126.353 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 : 924550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 924550 -329.56598 -329.56598 -0.42468593 0.84164185 -1.1418673 -0.97383231 -329.56598 0 924600 -329.566 -329.566 -0.0094496931 -0.393493 1.7954564 -1.4303125 -329.566 0 924700 -329.566 -329.566 0.037107454 0.065102366 0.024556031 0.021663965 -329.566 0 924800 -329.566 -329.566 -0.011646039 -0.0072499586 -0.016401235 -0.011286922 -329.566 0 924863 -329.566 -329.566 0.0023999983 0.0023860607 0.0023008004 0.0025131338 -329.566 0 Loop time of 0.267043 on 1 procs for 313 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 = -329.56598433 -329.565998749 -329.565998749 Force two-norm initial, final = 0.0160406 6.30512e-06 Force max component initial, final = 0.00571941 3.12316e-06 Final line search alpha, max atom move = 1 3.12316e-06 Iterations, force evaluations = 313 626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23002 | 0.23002 | 0.23002 | 0.0 | 86.14 Neigh | 0.0015812 | 0.0015812 | 0.0015812 | 0.0 | 0.59 Comm | 0.007782 | 0.007782 | 0.007782 | 0.0 | 2.91 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.03 Modify | 0.00032949 | 0.00032949 | 0.00032949 | 0.0 | 0.12 Other | | 0.02725 | | | 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: 14657 ave 14657 max 14657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14657 Ave neighs/atom = 126.353 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 : 924863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 924863 -329.5784 -329.5784 -67.611862 -15.596498 -14.470409 -172.76868 -329.5784 0 924900 -329.57858 -329.57858 -1.726898 0.73285208 -3.0138342 -2.8997118 -329.57858 0 925000 -329.57859 -329.57859 -0.28295741 -1.0936032 0.11118602 0.13354494 -329.57859 0 925100 -329.57859 -329.57859 -0.91618186 -0.31401476 -2.0442636 -0.39026718 -329.57859 0 925200 -329.57859 -329.57859 0.24810333 0.013912949 0.30688134 0.4235157 -329.57859 0 925300 -329.57859 -329.57859 -0.0032127249 0.0043840797 -0.013413587 -0.00060866716 -329.57859 0 925400 -329.57859 -329.57859 -0.04697591 -0.034949871 -0.053645434 -0.052332426 -329.57859 0 925500 -329.57859 -329.57859 -0.00043610235 -0.0030721968 0.0018972431 -0.00013335342 -329.57859 0 925600 -329.57859 -329.57859 4.2302156e-05 -9.1480325e-05 -0.00010417545 0.00032256224 -329.57859 0 925700 -329.57859 -329.57859 1.9497933e-08 3.6645223e-08 1.4324756e-08 7.5238197e-09 -329.57859 0 925795 -329.57859 -329.57859 -2.7319675e-08 -2.6937647e-08 -3.2819553e-08 -2.2201826e-08 -329.57859 0 Loop time of 0.755012 on 1 procs for 932 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 = -329.578397706 -329.578592203 -329.578592203 Force two-norm initial, final = 0.223845 5.98745e-11 Force max component initial, final = 0.214706 4.07836e-11 Final line search alpha, max atom move = 1 4.07836e-11 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63919 | 0.63919 | 0.63919 | 0.0 | 84.66 Neigh | 0.01696 | 0.01696 | 0.01696 | 0.0 | 2.25 Comm | 0.02291 | 0.02291 | 0.02291 | 0.0 | 3.03 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.02 Modify | 0.00089312 | 0.00089312 | 0.00089312 | 0.0 | 0.12 Other | | 0.07488 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14673 ave 14673 max 14673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14673 Ave neighs/atom = 126.491 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 : 925795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925795 -329.60254 -329.60254 -119.39074 -3.1942257 -25.611957 -329.36603 -329.60254 0 925800 -329.60305 -329.60305 -45.674144 -199.62128 -30.453352 93.052198 -329.60305 0 925900 -329.60322 -329.60322 -0.26162207 -1.771908 0.29316448 0.69387734 -329.60322 0 926000 -329.60322 -329.60322 -0.31454251 -0.37903662 -0.20950617 -0.35508475 -329.60322 0 926100 -329.60322 -329.60322 -0.04031631 -0.0548165 0.071685597 -0.13781803 -329.60322 0 926200 -329.60322 -329.60322 0.011632405 0.030010597 0.02482787 -0.019941252 -329.60322 0 926300 -329.60322 -329.60322 5.4858422e-05 5.2424144e-05 6.3005183e-05 4.9145938e-05 -329.60322 0 926400 -329.60322 -329.60322 1.6438463e-05 3.2919027e-06 4.1921163e-05 4.1023242e-06 -329.60322 0 926500 -329.60322 -329.60322 -2.9529532e-08 -2.7663919e-08 -3.405401e-08 -2.6870668e-08 -329.60322 0 926599 -329.60322 -329.60322 1.3992931e-08 1.5196417e-08 1.0451093e-08 1.6331282e-08 -329.60322 0 Loop time of 0.681092 on 1 procs for 804 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 = -329.602535603 -329.603218916 -329.603218916 Force two-norm initial, final = 0.424271 3.18847e-11 Force max component initial, final = 0.409288 2.02942e-11 Final line search alpha, max atom move = 1 2.02942e-11 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56995 | 0.56995 | 0.56995 | 0.0 | 83.68 Neigh | 0.022585 | 0.022585 | 0.022585 | 0.0 | 3.32 Comm | 0.020924 | 0.020924 | 0.020924 | 0.0 | 3.07 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.00085163 | 0.00085163 | 0.00085163 | 0.0 | 0.13 Other | | 0.06663 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14665 ave 14665 max 14665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14665 Ave neighs/atom = 126.422 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 926599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 926599 -329.63764 -329.63764 -160.69659 25.800832 -32.853721 -475.03688 -329.63764 0 926600 -329.63773 -329.63773 140.10833 220.9935 186.60379 12.727704 -329.63773 0 926700 -329.63907 -329.63907 -1.2309839 -0.98902908 -4.6588475 1.954925 -329.63907 0 926800 -329.63907 -329.63907 0.0065635252 0.11505792 -0.04354078 -0.05182656 -329.63907 0 926900 -329.63908 -329.63908 -0.0012635827 0.11175381 0.010293411 -0.12583797 -329.63908 0 927000 -329.63908 -329.63908 0.11638409 0.085869611 0.15820301 0.10507966 -329.63908 0 927100 -329.63908 -329.63908 0.0015955721 0.0028477392 0.00021340405 0.0017255729 -329.63908 0 927200 -329.63908 -329.63908 0.0024996327 0.0032794141 0.0060191484 -0.0017996643 -329.63908 0 927300 -329.63908 -329.63908 0.00026510564 3.0461355e-06 0.00046391276 0.00032835803 -329.63908 0 927400 -329.63908 -329.63908 -2.7282254e-08 2.1834641e-07 3.5664744e-07 -6.5684061e-07 -329.63908 0 927447 -329.63908 -329.63908 -3.3919147e-09 1.2427189e-09 -1.3599123e-08 2.1806604e-09 -329.63908 0 Loop time of 0.751968 on 1 procs for 848 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 = -329.637639306 -329.639075109 -329.639075109 Force two-norm initial, final = 0.612132 3.08993e-11 Force max component initial, final = 0.590239 1.68951e-11 Final line search alpha, max atom move = 1 1.68951e-11 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62404 | 0.62404 | 0.62404 | 0.0 | 82.99 Neigh | 0.029806 | 0.029806 | 0.029806 | 0.0 | 3.96 Comm | 0.023198 | 0.023198 | 0.023198 | 0.0 | 3.09 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.02 Modify | 0.00086856 | 0.00086856 | 0.00086856 | 0.0 | 0.12 Other | | 0.07389 | | | 9.83 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: 14664 ave 14664 max 14664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14664 Ave neighs/atom = 126.414 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 : 927447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 927447 -329.68308 -329.68308 -202.63628 46.168505 -35.395214 -618.68212 -329.68308 0 927500 -329.68549 -329.68549 -13.087818 6.0273676 -24.886466 -20.404357 -329.68549 0 927600 -329.68555 -329.68555 -0.14464737 -1.9942577 0.50437957 1.0559361 -329.68555 0 927700 -329.68555 -329.68555 0.93977771 0.86049286 1.112178 0.84666228 -329.68555 0 927800 -329.68555 -329.68555 0.75152058 0.78830964 0.59672062 0.86953148 -329.68555 0 927900 -329.68555 -329.68555 0.01166979 0.005835068 -0.010597721 0.039772022 -329.68555 0 928000 -329.68555 -329.68555 -0.00013342362 0.00044514646 0.00018021328 -0.0010256306 -329.68555 0 928100 -329.68555 -329.68555 -6.3748683e-06 -4.2580899e-06 -4.4995025e-06 -1.0367012e-05 -329.68555 0 928200 -329.68555 -329.68555 9.8902751e-08 -1.1210215e-06 1.2939018e-06 1.2382791e-07 -329.68555 0 928212 -329.68555 -329.68555 1.9725981e-09 5.0141222e-10 6.7056971e-09 -1.289315e-09 -329.68555 0 Loop time of 0.669108 on 1 procs for 765 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.683075144 -329.685548541 -329.685548541 Force two-norm initial, final = 0.797313 1.16896e-10 Force max component initial, final = 0.768602 2.48445e-11 Final line search alpha, max atom move = 1 2.48445e-11 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54087 | 0.54087 | 0.54087 | 0.0 | 80.83 Neigh | 0.042431 | 0.042431 | 0.042431 | 0.0 | 6.34 Comm | 0.02127 | 0.02127 | 0.02127 | 0.0 | 3.18 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.02 Modify | 0.00079823 | 0.00079823 | 0.00079823 | 0.0 | 0.12 Other | | 0.06359 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14659 ave 14659 max 14659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14659 Ave neighs/atom = 126.371 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 : 928212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928212 -329.73865 -329.73865 -249.1398 49.658351 -33.801514 -763.27625 -329.73865 0 928300 -329.74247 -329.74247 -3.6712339 -1.2805074 1.5055914 -11.238786 -329.74247 0 928400 -329.74248 -329.74248 -0.29372099 0.66675486 -0.59474604 -0.9531718 -329.74248 0 928500 -329.74248 -329.74248 0.49897218 0.44630997 0.60345484 0.44715173 -329.74248 0 928600 -329.74248 -329.74248 -0.025251298 -0.022283734 -0.019460244 -0.034009914 -329.74248 0 928700 -329.74248 -329.74248 -0.00020937466 0.00022650016 -0.00069508001 -0.00015954413 -329.74248 0 928800 -329.74248 -329.74248 -3.0112789e-08 2.6463949e-07 -5.0238953e-07 1.4741167e-07 -329.74248 0 928900 -329.74248 -329.74248 7.0662648e-09 5.7520804e-09 1.0045227e-08 5.401487e-09 -329.74248 0 928929 -329.74248 -329.74248 6.6741386e-10 3.1473056e-10 2.5546461e-09 -8.6713511e-10 -329.74248 0 Loop time of 0.643143 on 1 procs for 717 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.738648864 -329.742478373 -329.742478373 Force two-norm initial, final = 0.981947 5.56805e-12 Force max component initial, final = 0.948049 3.17243e-12 Final line search alpha, max atom move = 1 3.17243e-12 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52548 | 0.52548 | 0.52548 | 0.0 | 81.71 Neigh | 0.034954 | 0.034954 | 0.034954 | 0.0 | 5.43 Comm | 0.020155 | 0.020155 | 0.020155 | 0.0 | 3.13 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.02 Modify | 0.00080514 | 0.00080514 | 0.00080514 | 0.0 | 0.13 Other | | 0.06161 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 80 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 928929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928929 -329.8046 -329.8046 -299.70393 37.439599 -30.911557 -905.63982 -329.8046 0 929000 -329.81 -329.81 -19.378631 2.9230286 -43.101676 -17.957244 -329.81 0 929100 -329.8101 -329.8101 -0.16698013 0.88101567 0.97930181 -2.3612579 -329.8101 0 929200 -329.8101 -329.8101 -0.21448047 -0.04992441 -1.5544431 0.96092609 -329.8101 0 929300 -329.8101 -329.8101 0.24300807 0.26117766 0.74085978 -0.27301322 -329.8101 0 929400 -329.8101 -329.8101 -0.0013893374 -0.0055329522 -0.0009922552 0.0023571951 -329.8101 0 929500 -329.8101 -329.8101 0.00034655448 0.0003037243 0.00026604116 0.00046989798 -329.8101 0 929549 -329.8101 -329.8101 7.9690777e-05 0.00021405931 -0.00015720653 0.00018221954 -329.8101 0 Loop time of 0.557297 on 1 procs for 620 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 = -329.804595347 -329.810098902 -329.810098902 Force two-norm initial, final = 1.16282 4.01514e-07 Force max component initial, final = 1.12461 2.65699e-07 Final line search alpha, max atom move = 1 2.65699e-07 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44321 | 0.44321 | 0.44321 | 0.0 | 79.53 Neigh | 0.042486 | 0.042486 | 0.042486 | 0.0 | 7.62 Comm | 0.017743 | 0.017743 | 0.017743 | 0.0 | 3.18 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00064039 | 0.00064039 | 0.00064039 | 0.0 | 0.11 Other | | 0.05311 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 Neighbor list builds = 102 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 929549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929549 -329.88141 -329.88141 -351.83841 10.436348 -30.120298 -1035.8313 -329.88141 0 929600 -329.88858 -329.88858 36.545112 34.174327 47.47026 27.990748 -329.88858 0 929700 -329.8888 -329.8888 0.26823152 4.0610395 -1.2666712 -1.9896737 -329.8888 0 929800 -329.88881 -329.88881 1.4161118 1.3423335 -0.06323485 2.9692369 -329.88881 0 929900 -329.88881 -329.88881 1.691663 1.792929 1.7528137 1.5292462 -329.88881 0 930000 -329.88882 -329.88882 0.49724535 0.15877093 0.53686348 0.79610163 -329.88882 0 930100 -329.88882 -329.88882 0.056274295 0.023475213 -0.0035068333 0.14885451 -329.88882 0 930200 -329.88882 -329.88882 0.055003317 0.16456051 0.11120217 -0.11075273 -329.88882 0 930300 -329.88882 -329.88882 -0.0031148498 -0.01685151 0.0082157822 -0.00070882119 -329.88882 0 930400 -329.88882 -329.88882 -3.6539971e-05 -1.5810801e-05 -5.735159e-05 -3.6457523e-05 -329.88882 0 930497 -329.88882 -329.88882 1.0407993e-08 7.4328454e-08 5.4065511e-08 -9.7169986e-08 -329.88882 0 Loop time of 0.828487 on 1 procs for 948 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 = -329.88140908 -329.888815511 -329.888815511 Force two-norm initial, final = 1.32888 2.82531e-10 Force max component initial, final = 1.2859 1.20646e-10 Final line search alpha, max atom move = 1 1.20646e-10 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66729 | 0.66729 | 0.66729 | 0.0 | 80.54 Neigh | 0.05581 | 0.05581 | 0.05581 | 0.0 | 6.74 Comm | 0.026289 | 0.026289 | 0.026289 | 0.0 | 3.17 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.02 Modify | 0.0010133 | 0.0010133 | 0.0010133 | 0.0 | 0.12 Other | | 0.0779 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 144 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 : 930497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930497 -329.96933 -329.96933 -397.77608 -25.260054 -30.562061 -1137.5061 -329.96933 0 930500 -329.97052 -329.97052 431.66614 145.7056 171.80938 977.48344 -329.97052 0 930600 -329.97857 -329.97857 -10.605274 -37.690349 14.889292 -9.0147664 -329.97857 0 930700 -329.97862 -329.97862 -1.9960766 -2.5113389 -0.9685394 -2.5083514 -329.97862 0 930800 -329.97862 -329.97862 -0.05725519 -0.082255578 -0.016202472 -0.073307521 -329.97862 0 930900 -329.97862 -329.97862 -0.0003302974 -0.01178255 -0.0071138559 0.017905514 -329.97862 0 931000 -329.97862 -329.97862 0.00070780334 0.00070280256 0.00056567308 0.0008549344 -329.97862 0 931100 -329.97862 -329.97862 -6.0090026e-08 2.0107165e-06 2.146118e-07 -2.4055984e-06 -329.97862 0 931200 -329.97862 -329.97862 8.3994284e-08 3.4625088e-07 -1.0385414e-07 9.5861067e-09 -329.97862 0 931300 -329.97862 -329.97862 2.5897951e-08 3.7777481e-08 2.7056378e-09 3.7210734e-08 -329.97862 0 931321 -329.97862 -329.97862 -1.5991579e-09 -4.8262462e-10 -9.1138439e-10 -3.4034645e-09 -329.97862 0 Loop time of 0.717189 on 1 procs for 824 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.969325611 -329.978620681 -329.978620681 Force two-norm initial, final = 1.46071 5.69579e-12 Force max component initial, final = 1.41165 4.22439e-12 Final line search alpha, max atom move = 1 4.22439e-12 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58567 | 0.58567 | 0.58567 | 0.0 | 81.66 Neigh | 0.039421 | 0.039421 | 0.039421 | 0.0 | 5.50 Comm | 0.022419 | 0.022419 | 0.022419 | 0.0 | 3.13 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00090528 | 0.00090528 | 0.00090528 | 0.0 | 0.13 Other | | 0.06862 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 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 : 931321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 931321 -330.06725 -330.06725 -425.47398 -56.201181 -24.208746 -1196.012 -330.06725 0 931400 -330.07798 -330.07798 18.292289 51.229774 -35.797802 39.444893 -330.07798 0 931500 -330.07806 -330.07806 3.1442392 6.2336247 -6.4068284 9.6059212 -330.07806 0 931600 -330.07806 -330.07806 3.2560515 7.7190153 2.2303028 -0.18116372 -330.07806 0 931700 -330.07807 -330.07807 -0.11688609 0.13016167 -0.33718426 -0.14363568 -330.07807 0 931800 -330.07807 -330.07807 -0.0070776787 -0.069535268 0.043289129 0.0050131031 -330.07807 0 931900 -330.07807 -330.07807 -0.00059515048 0.00016395731 -0.0011388781 -0.00081053069 -330.07807 0 932000 -330.07807 -330.07807 -1.6693277e-05 2.3042933e-05 -0.00017575415 0.00010263139 -330.07807 0 932036 -330.07807 -330.07807 1.89601e-05 -2.522821e-05 7.1571973e-05 1.0536538e-05 -330.07807 0 Loop time of 0.63404 on 1 procs for 715 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.067248092 -330.078067534 -330.078067534 Force two-norm initial, final = 1.53912 9.90098e-08 Force max component initial, final = 1.4837 8.87537e-08 Final line search alpha, max atom move = 1 8.87537e-08 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49123 | 0.49123 | 0.49123 | 0.0 | 77.48 Neigh | 0.063917 | 0.063917 | 0.063917 | 0.0 | 10.08 Comm | 0.021157 | 0.021157 | 0.021157 | 0.0 | 3.34 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.02 Modify | 0.00071359 | 0.00071359 | 0.00071359 | 0.0 | 0.11 Other | | 0.05691 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 Neighbor list builds = 164 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 : 932036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932036 -330.17166 -330.17166 -427.75302 -75.81569 -2.5143108 -1204.9291 -330.17166 0 932100 -330.18321 -330.18321 -9.5285928 -29.450357 -1.4920305 2.3566088 -330.18321 0 932200 -330.18332 -330.18332 1.4055282 3.6764044 2.2379544 -1.6977741 -330.18332 0 932300 -330.18332 -330.18332 0.011732237 -0.010405317 -1.830462 1.876064 -330.18332 0 932400 -330.18333 -330.18333 -0.67630545 -0.43251495 -1.4431826 -0.15321884 -330.18333 0 932500 -330.18333 -330.18333 -0.24021487 -0.19604469 -0.60082165 0.076221716 -330.18333 0 932600 -330.18333 -330.18333 0.00013693954 0.00062068849 -0.018023504 0.017813635 -330.18333 0 932700 -330.18333 -330.18333 0.023241244 0.01831499 0.047028349 0.0043803934 -330.18333 0 932800 -330.18333 -330.18333 0.0002049014 0.00024627601 0.00046005179 -9.1623601e-05 -330.18333 0 932900 -330.18333 -330.18333 -2.3529622e-06 9.0381192e-07 1.4941167e-06 -9.4568152e-06 -330.18333 0 932999 -330.18333 -330.18333 -4.0564854e-10 7.8379888e-09 -3.5968057e-09 -5.4581287e-09 -330.18333 0 Loop time of 0.836071 on 1 procs for 963 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 = -330.171656297 -330.183325154 -330.183325154 Force two-norm initial, final = 1.55418 1.76395e-11 Force max component initial, final = 1.49419 9.71402e-12 Final line search alpha, max atom move = 1 9.71402e-12 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68958 | 0.68958 | 0.68958 | 0.0 | 82.48 Neigh | 0.038777 | 0.038777 | 0.038777 | 0.0 | 4.64 Comm | 0.025617 | 0.025617 | 0.025617 | 0.0 | 3.06 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.02 Modify | 0.00098491 | 0.00098491 | 0.00098491 | 0.0 | 0.12 Other | | 0.08091 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 94 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 932999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932999 -330.2765 -330.2765 -408.35444 -96.651557 32.613354 -1161.0251 -330.2765 0 933000 -330.27706 -330.27706 353.37229 484.25643 547.83785 28.022578 -330.27706 0 933100 -330.28809 -330.28809 17.451921 59.496464 17.462463 -24.603163 -330.28809 0 933200 -330.28812 -330.28812 -0.35778282 -0.89047695 0.028416968 -0.21128849 -330.28812 0 933300 -330.28812 -330.28812 -0.88850493 -1.0437686 -0.49992501 -1.1218212 -330.28812 0 933400 -330.28813 -330.28813 0.69773399 1.0819956 0.42752609 0.58368024 -330.28813 0 933500 -330.28813 -330.28813 0.1075472 0.12987383 0.10545334 0.087314425 -330.28813 0 933600 -330.28813 -330.28813 0.23513948 0.1266225 0.40180681 0.17698912 -330.28813 0 933700 -330.28813 -330.28813 0.55282439 0.95766771 0.37442813 0.32637733 -330.28813 0 933800 -330.28813 -330.28813 0.00049808952 0.00078348855 0.0067142103 -0.0060034303 -330.28813 0 933852 -330.28813 -330.28813 0.00075268145 -0.0010910925 0.00096189194 0.0023872449 -330.28813 0 Loop time of 0.730144 on 1 procs for 853 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 = -330.276501204 -330.288125394 -330.288125394 Force two-norm initial, final = 1.50251 3.99551e-06 Force max component initial, final = 1.43922 2.9601e-06 Final line search alpha, max atom move = 1 2.9601e-06 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58543 | 0.58543 | 0.58543 | 0.0 | 80.18 Neigh | 0.052917 | 0.052917 | 0.052917 | 0.0 | 7.25 Comm | 0.023251 | 0.023251 | 0.023251 | 0.0 | 3.18 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.02 Modify | 0.00086904 | 0.00086904 | 0.00086904 | 0.0 | 0.12 Other | | 0.06752 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 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 : 933852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 933852 -330.3741 -330.3741 -370.85512 -131.88491 72.741732 -1053.4222 -330.3741 0 933900 -330.38426 -330.38426 20.219632 19.11595 21.895821 19.647123 -330.38426 0 934000 -330.38454 -330.38454 5.0016181 8.728113 5.5413633 0.73537789 -330.38454 0 934100 -330.38454 -330.38454 0.37753764 0.3210825 0.57660106 0.23492936 -330.38454 0 934200 -330.38454 -330.38454 1.0681422 0.42364674 1.2958775 1.4849023 -330.38454 0 934300 -330.38454 -330.38454 0.014368457 0.032534065 0.044953216 -0.034381909 -330.38454 0 934389 -330.38454 -330.38454 0.0001153007 0.00010883337 0.00011327101 0.00012379772 -330.38454 0 Loop time of 0.488951 on 1 procs for 537 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 = -330.374098231 -330.384543163 -330.384543163 Force two-norm initial, final = 1.37322 3.47338e-07 Force max component initial, final = 1.3054 1.53457e-07 Final line search alpha, max atom move = 1 1.53457e-07 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39639 | 0.39639 | 0.39639 | 0.0 | 81.07 Neigh | 0.029279 | 0.029279 | 0.029279 | 0.0 | 5.99 Comm | 0.015728 | 0.015728 | 0.015728 | 0.0 | 3.22 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00061131 | 0.00061131 | 0.00061131 | 0.0 | 0.13 Other | | 0.04685 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 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 : 934389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934389 -330.45616 -330.45616 -305.76059 -172.38612 113.47744 -858.3731 -330.45616 0 934400 -330.4629 -330.4629 -196.98174 47.363579 -335.29529 -303.0135 -330.4629 0 934500 -330.46399 -330.46399 20.332944 19.976579 29.184801 11.837453 -330.46399 0 934600 -330.46401 -330.46401 0.79130979 0.95005802 1.797092 -0.37322067 -330.46401 0 934700 -330.46401 -330.46401 0.057806727 0.18441828 -0.057224683 0.046226583 -330.46401 0 934800 -330.46401 -330.46401 -0.022333453 -0.018566317 -0.03261047 -0.015823573 -330.46401 0 934900 -330.46401 -330.46401 -0.001124175 -0.00087162671 -0.0023813641 -0.00011953429 -330.46401 0 934977 -330.46401 -330.46401 0.00027013878 0.0007944216 -0.0002923363 0.00030833103 -330.46401 0 Loop time of 0.508425 on 1 procs for 588 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 = -330.456160579 -330.464011347 -330.464011347 Force two-norm initial, final = 1.1395 1.25266e-06 Force max component initial, final = 1.06337 9.83824e-07 Final line search alpha, max atom move = 1 9.83824e-07 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40833 | 0.40833 | 0.40833 | 0.0 | 80.31 Neigh | 0.035862 | 0.035862 | 0.035862 | 0.0 | 7.05 Comm | 0.016358 | 0.016358 | 0.016358 | 0.0 | 3.22 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.02 Modify | 0.00061321 | 0.00061321 | 0.00061321 | 0.0 | 0.12 Other | | 0.04716 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 934977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934977 -330.51518 -330.51518 -197.60143 -190.40414 153.72873 -556.12888 -330.51518 0 935000 -330.51875 -330.51875 41.906686 50.254492 -6.460538 81.926104 -330.51875 0 935100 -330.51913 -330.51913 -0.30194109 -0.32425126 0.1012724 -0.68284441 -330.51913 0 935200 -330.51913 -330.51913 -0.24573626 0.68160499 0.27743472 -1.6962485 -330.51913 0 935300 -330.51913 -330.51913 -0.15194663 -0.0486657 0.11986569 -0.52703989 -330.51913 0 935400 -330.51913 -330.51913 0.051574376 0.044613753 0.058513716 0.05159566 -330.51913 0 935500 -330.51913 -330.51913 0.00099566571 0.0010755095 0.0029877525 -0.0010762649 -330.51913 0 935600 -330.51913 -330.51913 2.5753253e-07 -6.5082765e-07 8.8529415e-08 1.3348958e-06 -330.51913 0 935690 -330.51913 -330.51913 3.5115183e-07 3.5655583e-08 9.5610452e-07 6.1695405e-08 -330.51913 0 Loop time of 0.60022 on 1 procs for 713 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 = -330.515182122 -330.519129901 -330.519129901 Force two-norm initial, final = 0.782544 1.43379e-09 Force max component initial, final = 0.688768 1.18357e-09 Final line search alpha, max atom move = 1 1.18357e-09 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49095 | 0.49095 | 0.49095 | 0.0 | 81.80 Neigh | 0.033363 | 0.033363 | 0.033363 | 0.0 | 5.56 Comm | 0.018612 | 0.018612 | 0.018612 | 0.0 | 3.10 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00065327 | 0.00065327 | 0.00065327 | 0.0 | 0.11 Other | | 0.05651 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 84 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 935690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 935690 -330.54693 -330.54693 -74.876231 -186.27795 189.19469 -227.54543 -330.54693 0 935700 -330.54756 -330.54756 33.542185 146.05086 43.267454 -88.691762 -330.54756 0 935800 -330.54774 -330.54774 -0.74580423 -2.146829 1.7753446 -1.8659283 -330.54774 0 935900 -330.54774 -330.54774 0.69289583 1.8260058 0.81537097 -0.56268934 -330.54774 0 936000 -330.54774 -330.54774 0.61341285 1.422972 0.22196582 0.19530077 -330.54774 0 936100 -330.54774 -330.54774 -0.062116326 0.09364153 0.15319809 -0.4331886 -330.54774 0 936200 -330.54774 -330.54774 -0.035549865 -0.23311355 0.10008335 0.026380611 -330.54774 0 936300 -330.54774 -330.54774 -0.025121196 0.04247264 -0.1755192 0.05768297 -330.54774 0 936400 -330.54774 -330.54774 0.0016187596 0.011944584 0.0046397312 -0.011728037 -330.54774 0 936500 -330.54774 -330.54774 -5.9975643e-05 -0.00067020675 -0.00094676648 0.0014370463 -330.54774 0 936600 -330.54774 -330.54774 5.2505246e-09 1.5764049e-07 1.8319817e-07 -3.2508708e-07 -330.54774 0 936700 -330.54774 -330.54774 -5.4604098e-08 -8.8867341e-09 -7.1993141e-08 -8.2932418e-08 -330.54774 0 936758 -330.54774 -330.54774 -3.9555484e-08 -4.0257031e-08 -4.39703e-08 -3.4439122e-08 -330.54774 0 Loop time of 0.927154 on 1 procs for 1068 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 = -330.546925446 -330.547742802 -330.547742802 Force two-norm initial, final = 0.443169 8.55264e-11 Force max component initial, final = 0.281763 5.44266e-11 Final line search alpha, max atom move = 1 5.44266e-11 Iterations, force evaluations = 1068 2136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76974 | 0.76974 | 0.76974 | 0.0 | 83.02 Neigh | 0.036893 | 0.036893 | 0.036893 | 0.0 | 3.98 Comm | 0.028701 | 0.028701 | 0.028701 | 0.0 | 3.10 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.02 Modify | 0.0011322 | 0.0011322 | 0.0011322 | 0.0 | 0.12 Other | | 0.09047 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 936758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 936758 -330.55287 -330.55287 -7.98198 -206.95469 212.1999 -29.191153 -330.55287 0 936800 -330.55298 -330.55298 3.7098971 4.0794339 3.9589238 3.0913337 -330.55298 0 936900 -330.55298 -330.55298 0.13027286 0.27097725 0.068922707 0.050918614 -330.55298 0 937000 -330.55298 -330.55298 0.38758545 0.52686372 0.65753662 -0.021643989 -330.55298 0 937100 -330.55298 -330.55298 0.027411809 -0.019870197 0.045169441 0.056936183 -330.55298 0 937200 -330.55298 -330.55298 0.00013965437 -0.0039174189 -0.0023709747 0.0067073567 -330.55298 0 937216 -330.55298 -330.55298 -6.0594341e-07 0.00015473312 -0.00011365255 -4.2898402e-05 -330.55298 0 Loop time of 0.382583 on 1 procs for 458 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.552866174 -330.55297663 -330.55297663 Force two-norm initial, final = 0.369381 4.79743e-07 Force max component initial, final = 0.262742 1.9164e-07 Final line search alpha, max atom move = 1 1.9164e-07 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32692 | 0.32692 | 0.32692 | 0.0 | 85.45 Neigh | 0.0055485 | 0.0055485 | 0.0055485 | 0.0 | 1.45 Comm | 0.011351 | 0.011351 | 0.011351 | 0.0 | 2.97 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.02 Modify | 0.00046253 | 0.00046253 | 0.00046253 | 0.0 | 0.12 Other | | 0.03822 | | | 9.99 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: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 937216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 937216 -330.53881 -330.53881 30.243365 -228.25659 220.81909 98.167598 -330.53881 0 937300 -330.53903 -330.53903 2.0415906 10.157529 -1.4170641 -2.6156928 -330.53903 0 937400 -330.53903 -330.53903 -0.19246306 -0.21859562 -0.18998456 -0.16880901 -330.53903 0 937462 -330.53903 -330.53903 0.029380991 0.01830709 0.0087882133 0.061047669 -330.53903 0 Loop time of 0.227676 on 1 procs for 246 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.53881387 -330.539031056 -330.539031056 Force two-norm initial, final = 0.41368 7.98774e-05 Force max component initial, final = 0.282621 7.55836e-05 Final line search alpha, max atom move = 1 7.55836e-05 Iterations, force evaluations = 246 492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18887 | 0.18887 | 0.18887 | 0.0 | 82.95 Neigh | 0.0089681 | 0.0089681 | 0.0089681 | 0.0 | 3.94 Comm | 0.0069695 | 0.0069695 | 0.0069695 | 0.0 | 3.06 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.02 Modify | 0.00027347 | 0.00027347 | 0.00027347 | 0.0 | 0.12 Other | | 0.02256 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 937462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 937462 -330.5106 -330.5106 76.336841 -230.44465 229.74392 229.71126 -330.5106 0 937500 -330.51126 -330.51126 2.7341122 8.2758955 3.0593715 -3.1329304 -330.51126 0 937600 -330.51128 -330.51128 -0.34857902 -0.25342597 -0.45852205 -0.33378904 -330.51128 0 937700 -330.51128 -330.51128 -0.53592494 -1.1014808 -0.13995556 -0.36633852 -330.51128 0 937800 -330.51128 -330.51128 -0.058699773 -0.062171633 -0.072139232 -0.041788453 -330.51128 0 937900 -330.51128 -330.51128 0.00096148768 0.0053599946 0.0013623218 -0.0038378534 -330.51128 0 938000 -330.51128 -330.51128 2.4371479e-05 2.9701848e-05 -4.1865832e-05 8.5278421e-05 -330.51128 0 938049 -330.51128 -330.51128 0.00015303319 0.00010322699 0.00017560076 0.00018027183 -330.51128 0 Loop time of 0.504453 on 1 procs for 587 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.510599933 -330.511281902 -330.511281902 Force two-norm initial, final = 0.501716 3.41284e-07 Force max component initial, final = 0.285337 2.23191e-07 Final line search alpha, max atom move = 1 2.23191e-07 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41991 | 0.41991 | 0.41991 | 0.0 | 83.24 Neigh | 0.019465 | 0.019465 | 0.019465 | 0.0 | 3.86 Comm | 0.01555 | 0.01555 | 0.01555 | 0.0 | 3.08 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00062728 | 0.00062728 | 0.00062728 | 0.0 | 0.12 Other | | 0.04878 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 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 : 938049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938049 -330.47443 -330.47443 105.91444 -216.35655 222.34261 311.75727 -330.47443 0 938100 -330.47548 -330.47548 6.6850741 4.2846884 10.888547 4.8819866 -330.47548 0 938200 -330.4755 -330.4755 -0.15381971 1.1030407 -0.40238559 -1.1621142 -330.4755 0 938300 -330.4755 -330.4755 0.15376432 0.1051123 0.5536524 -0.19747172 -330.4755 0 938400 -330.4755 -330.4755 0.1714992 0.074582168 0.1593222 0.28059324 -330.4755 0 938500 -330.4755 -330.4755 0.0075328018 -0.025590297 0.0034379809 0.044750721 -330.4755 0 938600 -330.4755 -330.4755 0.0013551123 -0.0003451728 0.0081052692 -0.0036947596 -330.4755 0 938700 -330.4755 -330.4755 0.021231966 0.022881156 0.032674315 0.0081404263 -330.4755 0 938765 -330.4755 -330.4755 3.0491142e-05 -6.6575629e-05 -8.6642959e-05 0.00024469201 -330.4755 0 Loop time of 0.604487 on 1 procs for 716 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.474427826 -330.475497978 -330.475497978 Force two-norm initial, final = 0.558315 3.15362e-06 Force max component initial, final = 0.386042 5.38028e-07 Final line search alpha, max atom move = 1 5.38028e-07 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50615 | 0.50615 | 0.50615 | 0.0 | 83.73 Neigh | 0.020686 | 0.020686 | 0.020686 | 0.0 | 3.42 Comm | 0.018429 | 0.018429 | 0.018429 | 0.0 | 3.05 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.03 Modify | 0.0007112 | 0.0007112 | 0.0007112 | 0.0 | 0.12 Other | | 0.05835 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 938765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938765 -330.43606 -330.43606 113.57307 -182.83408 196.00709 327.54618 -330.43606 0 938800 -330.43714 -330.43714 5.8848721 6.3223899 6.3248884 5.007338 -330.43714 0 938900 -330.43717 -330.43717 -0.059560667 0.93357814 -0.38616414 -0.726096 -330.43717 0 939000 -330.43717 -330.43717 -0.01510982 0.005373172 -0.13315553 0.082452903 -330.43717 0 939100 -330.43717 -330.43717 -0.001661579 -0.014781835 0.0064502486 0.0033468491 -330.43717 0 939200 -330.43717 -330.43717 2.1255393e-07 2.6773687e-06 -1.7479296e-06 -2.9177731e-07 -330.43717 0 939248 -330.43717 -330.43717 6.2858253e-08 4.4537162e-08 8.4473871e-08 5.9563727e-08 -330.43717 0 Loop time of 0.400574 on 1 procs for 483 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 = -330.436059395 -330.437167304 -330.437167304 Force two-norm initial, final = 0.539716 1.59071e-10 Force max component initial, final = 0.405625 1.04605e-10 Final line search alpha, max atom move = 1 1.04605e-10 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33387 | 0.33387 | 0.33387 | 0.0 | 83.35 Neigh | 0.014899 | 0.014899 | 0.014899 | 0.0 | 3.72 Comm | 0.012113 | 0.012113 | 0.012113 | 0.0 | 3.02 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.02 Modify | 0.00050449 | 0.00050449 | 0.00050449 | 0.0 | 0.13 Other | | 0.0391 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14798 ave 14798 max 14798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14798 Ave neighs/atom = 127.569 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 : 939248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 939248 -330.40022 -330.40022 110.15506 -122.49899 158.51485 294.44931 -330.40022 0 939300 -330.40107 -330.40107 4.3664759 -1.054627 5.6925687 8.461486 -330.40107 0 939400 -330.40109 -330.40109 -1.2998062 -0.39274367 -3.6531889 0.14651405 -330.40109 0 939500 -330.40109 -330.40109 -0.37644681 -0.45276106 -0.1327137 -0.54386566 -330.40109 0 939600 -330.40109 -330.40109 0.011414013 0.066836794 -0.019782896 -0.012811857 -330.40109 0 939700 -330.40109 -330.40109 9.4382351e-07 -0.0012718019 0.0018090259 -0.00053439247 -330.40109 0 939800 -330.40109 -330.40109 3.0217316e-05 2.5206169e-05 2.6405488e-06 6.280523e-05 -330.40109 0 939900 -330.40109 -330.40109 -8.5204626e-08 -2.7326414e-06 4.8061506e-07 1.9964125e-06 -330.40109 0 940000 -330.40109 -330.40109 3.7028743e-09 -3.0388072e-08 -2.9101239e-08 7.0597934e-08 -330.40109 0 940056 -330.40109 -330.40109 7.1498281e-09 6.8756963e-09 5.6760407e-09 8.8977472e-09 -330.40109 0 Loop time of 0.641314 on 1 procs for 808 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 = -330.400215227 -330.40109394 -330.40109394 Force two-norm initial, final = 0.456244 1.95713e-11 Force max component initial, final = 0.364669 1.10187e-11 Final line search alpha, max atom move = 1 1.10187e-11 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54304 | 0.54304 | 0.54304 | 0.0 | 84.68 Neigh | 0.015786 | 0.015786 | 0.015786 | 0.0 | 2.46 Comm | 0.019273 | 0.019273 | 0.019273 | 0.0 | 3.01 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00076747 | 0.00076747 | 0.00076747 | 0.0 | 0.12 Other | | 0.0623 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 940056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 940056 -330.37083 -330.37083 101.20463 -41.973609 115.67471 229.91278 -330.37083 0 940100 -330.37137 -330.37137 2.929967 1.7341849 -0.69241418 7.7481301 -330.37137 0 940200 -330.37138 -330.37138 -0.17596074 -1.6604639 1.0745734 0.058008243 -330.37138 0 940300 -330.37138 -330.37138 0.018760188 0.11859635 0.21434435 -0.27666014 -330.37138 0 940400 -330.37138 -330.37138 -0.040622993 -0.17965444 -0.050210042 0.10799551 -330.37138 0 940459 -330.37138 -330.37138 0.0017219652 -0.0069331019 0.0078400124 0.0042589852 -330.37138 0 Loop time of 0.336216 on 1 procs for 403 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.37083149 -330.371380618 -330.371380618 Force two-norm initial, final = 0.336242 2.49132e-05 Force max component initial, final = 0.284766 9.71099e-06 Final line search alpha, max atom move = 1 9.71099e-06 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28072 | 0.28072 | 0.28072 | 0.0 | 83.49 Neigh | 0.01196 | 0.01196 | 0.01196 | 0.0 | 3.56 Comm | 0.010229 | 0.010229 | 0.010229 | 0.0 | 3.04 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.03 Modify | 0.00046682 | 0.00046682 | 0.00046682 | 0.0 | 0.14 Other | | 0.03275 | | | 9.74 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: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 940459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 940459 -330.35091 -330.35091 73.871389 15.268766 67.689743 138.65566 -330.35091 0 940500 -330.35114 -330.35114 -3.8956258 -3.2733939 -3.0589989 -5.3544846 -330.35114 0 940600 -330.35114 -330.35114 -0.80794381 -0.84618243 0.37158601 -1.949235 -330.35114 0 940700 -330.35114 -330.35114 0.78612781 0.33084268 0.52285137 1.5046894 -330.35114 0 940800 -330.35114 -330.35114 -0.016678701 0.32428803 0.091990057 -0.46631419 -330.35114 0 940900 -330.35114 -330.35114 -0.032373885 -0.090945086 0.023428734 -0.029605303 -330.35114 0 941000 -330.35114 -330.35114 0.0050785923 0.011997286 -0.0043174097 0.0075559002 -330.35114 0 941100 -330.35114 -330.35114 2.1446274e-05 0.00021381734 -7.2759625e-05 -7.6718889e-05 -330.35114 0 941200 -330.35114 -330.35114 -5.385152e-08 5.7225031e-07 -6.779827e-07 -5.5822175e-08 -330.35114 0 941290 -330.35114 -330.35114 1.6851563e-09 2.8908454e-09 2.98006e-09 -8.1543668e-10 -330.35114 0 Loop time of 0.676724 on 1 procs for 831 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 = -330.350913633 -330.351141682 -330.351141682 Force two-norm initial, final = 0.201523 1.3972e-11 Force max component initial, final = 0.171751 4.38806e-12 Final line search alpha, max atom move = 1 4.38806e-12 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57555 | 0.57555 | 0.57555 | 0.0 | 85.05 Neigh | 0.013271 | 0.013271 | 0.013271 | 0.0 | 1.96 Comm | 0.02029 | 0.02029 | 0.02029 | 0.0 | 3.00 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00086904 | 0.00086904 | 0.00086904 | 0.0 | 0.13 Other | | 0.0666 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 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 : 941290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941290 -330.34199 -330.34199 16.275834 10.877271 14.008335 23.941897 -330.34199 0 941300 -330.34202 -330.34202 -1.7471257 -8.8042876 1.6561958 1.9067145 -330.34202 0 941400 -330.34202 -330.34202 -0.1881799 0.15279356 -0.42687461 -0.29045866 -330.34202 0 941500 -330.34202 -330.34202 -0.051596172 -0.051862036 -0.085407574 -0.017518906 -330.34202 0 941600 -330.34202 -330.34202 -0.0067337529 0.0018421703 -0.010938141 -0.011105288 -330.34202 0 941700 -330.34202 -330.34202 0.00073282441 0.0027431508 0.010726156 -0.011270834 -330.34202 0 941800 -330.34202 -330.34202 7.3865306e-05 7.4387871e-05 0.00011956833 2.7639721e-05 -330.34202 0 941900 -330.34202 -330.34202 1.4031095e-05 2.3964454e-05 6.7471331e-06 1.1381699e-05 -330.34202 0 942000 -330.34202 -330.34202 -8.2791007e-09 -3.374349e-08 -7.2064336e-08 8.0970523e-08 -330.34202 0 942071 -330.34202 -330.34202 -2.1042648e-08 -1.4323801e-08 -2.7039262e-08 -2.176488e-08 -330.34202 0 Loop time of 0.615445 on 1 procs for 781 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.341992801 -330.342021488 -330.342021488 Force two-norm initial, final = 0.043225 5.44125e-11 Force max component initial, final = 0.0296583 3.34958e-11 Final line search alpha, max atom move = 1 3.34958e-11 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52773 | 0.52773 | 0.52773 | 0.0 | 85.75 Neigh | 0.0068486 | 0.0068486 | 0.0068486 | 0.0 | 1.11 Comm | 0.018452 | 0.018452 | 0.018452 | 0.0 | 3.00 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.00080609 | 0.00080609 | 0.00080609 | 0.0 | 0.13 Other | | 0.06148 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 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 : 942071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942071 -330.34439 -330.34439 -55.764437 -27.096536 -41.441702 -98.755074 -330.34439 0 942100 -330.34445 -330.34445 -0.88943066 0.44395472 -0.4429651 -2.6692816 -330.34445 0 942200 -330.34446 -330.34446 -1.7632394 -3.5403059 0.19131237 -1.9407246 -330.34446 0 942300 -330.34446 -330.34446 -0.18696652 -0.089260936 -0.058818962 -0.41281966 -330.34446 0 942400 -330.34446 -330.34446 -0.081908481 -0.088945711 -0.18842997 0.031650239 -330.34446 0 942500 -330.34446 -330.34446 -0.0068661195 -0.00020767115 -0.0078745443 -0.012516143 -330.34446 0 942600 -330.34446 -330.34446 -9.1572554e-05 -5.890888e-05 -0.0011223471 0.00090653833 -330.34446 0 942700 -330.34446 -330.34446 8.5206506e-05 0.00010719545 7.2288196e-05 7.6135867e-05 -330.34446 0 942800 -330.34446 -330.34446 -2.8207663e-07 -1.0804431e-06 6.6136805e-07 -4.2715481e-07 -330.34446 0 942869 -330.34446 -330.34446 -4.072287e-09 -5.5679909e-09 -2.8747678e-09 -3.7741025e-09 -330.34446 0 Loop time of 0.67698 on 1 procs for 798 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 = -330.344390163 -330.344460646 -330.344460646 Force two-norm initial, final = 0.139843 1.10201e-11 Force max component initial, final = 0.122336 6.89724e-12 Final line search alpha, max atom move = 1 6.89724e-12 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57673 | 0.57673 | 0.57673 | 0.0 | 85.19 Neigh | 0.011801 | 0.011801 | 0.011801 | 0.0 | 1.74 Comm | 0.020337 | 0.020337 | 0.020337 | 0.0 | 3.00 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.00090432 | 0.00090432 | 0.00090432 | 0.0 | 0.13 Other | | 0.06704 | | | 9.90 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: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 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 : 942869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942869 -330.35781 -330.35781 -111.7782 -32.928738 -92.811941 -209.59393 -330.35781 0 942900 -330.35813 -330.35813 12.274663 56.736902 1.6410798 -21.553994 -330.35813 0 943000 -330.35816 -330.35816 3.1008078 4.8512249 1.4328465 3.0183519 -330.35816 0 943100 -330.35816 -330.35816 -0.3852303 -0.75738442 -0.40949592 0.01118943 -330.35816 0 943200 -330.35816 -330.35816 -0.036637128 -0.20566367 -0.082565975 0.17831825 -330.35816 0 943300 -330.35816 -330.35816 0.0050082464 0.0088618643 0.004951759 0.0012111158 -330.35816 0 943400 -330.35816 -330.35816 9.7014352e-08 7.1844605e-07 -1.0741277e-06 6.4672469e-07 -330.35816 0 943410 -330.35816 -330.35816 1.5466026e-07 -1.3097927e-07 2.0062414e-06 -1.4112813e-06 -330.35816 0 Loop time of 0.448661 on 1 procs for 541 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 = -330.357812526 -330.358157872 -330.358157872 Force two-norm initial, final = 0.29445 3.09101e-09 Force max component initial, final = 0.259628 2.4849e-09 Final line search alpha, max atom move = 1 2.4849e-09 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36823 | 0.36823 | 0.36823 | 0.0 | 82.07 Neigh | 0.023319 | 0.023319 | 0.023319 | 0.0 | 5.20 Comm | 0.015063 | 0.015063 | 0.015063 | 0.0 | 3.36 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.0005095 | 0.0005095 | 0.0005095 | 0.0 | 0.11 Other | | 0.04145 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 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 : 943410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 943410 -330.38094 -330.38094 -138.9415 19.347568 -137.44045 -298.73163 -330.38094 0 943500 -330.38167 -330.38167 -0.59411099 -0.072542626 -2.9829598 1.2731694 -330.38167 0 943600 -330.38168 -330.38168 0.46724403 0.88190837 -0.83802165 1.3578454 -330.38168 0 943700 -330.38168 -330.38168 -0.12783298 -0.42763917 0.099214081 -0.055073857 -330.38168 0 943800 -330.38168 -330.38168 0.012479527 -0.03461071 0.12031219 -0.048262901 -330.38168 0 943900 -330.38168 -330.38168 -2.7738278e-06 0.00010930471 -0.00028279887 0.00016517268 -330.38168 0 944000 -330.38168 -330.38168 -1.4703923e-07 -2.3305773e-07 -9.3573654e-08 -1.144863e-07 -330.38168 0 944087 -330.38168 -330.38168 2.1331858e-08 2.1943828e-08 1.150157e-08 3.0550176e-08 -330.38168 0 Loop time of 0.572971 on 1 procs for 677 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.380944147 -330.381680835 -330.381680835 Force two-norm initial, final = 0.419265 5.12483e-11 Force max component initial, final = 0.370007 3.78411e-11 Final line search alpha, max atom move = 1 3.78411e-11 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4721 | 0.4721 | 0.4721 | 0.0 | 82.40 Neigh | 0.026904 | 0.026904 | 0.026904 | 0.0 | 4.70 Comm | 0.017884 | 0.017884 | 0.017884 | 0.0 | 3.12 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.00074935 | 0.00074935 | 0.00074935 | 0.0 | 0.13 Other | | 0.05522 | | | 9.64 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: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 944087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 944087 -330.41117 -330.41117 -151.10462 91.781798 -177.15092 -367.94474 -330.41117 0 944100 -330.41211 -330.41211 40.814915 -2.7391008 63.199435 61.984411 -330.41211 0 944200 -330.41231 -330.41231 -1.3079015 -2.3416801 2.6258145 -4.2078388 -330.41231 0 944300 -330.41233 -330.41233 0.18497516 0.45902121 0.29438722 -0.19848296 -330.41233 0 944400 -330.41233 -330.41233 0.011898698 0.01594753 0.0066313446 0.013117219 -330.41233 0 944500 -330.41233 -330.41233 -2.6537368e-06 5.6560741e-06 5.3097839e-06 -1.8927068e-05 -330.41233 0 944547 -330.41233 -330.41233 -4.5005115e-09 4.992786e-08 1.0006117e-08 -7.3435512e-08 -330.41233 0 Loop time of 0.397428 on 1 procs for 460 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.411167138 -330.412325381 -330.412325381 Force two-norm initial, final = 0.531644 1.24276e-10 Force max component initial, final = 0.455678 9.09551e-11 Final line search alpha, max atom move = 1 9.09551e-11 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31146 | 0.31146 | 0.31146 | 0.0 | 78.37 Neigh | 0.036046 | 0.036046 | 0.036046 | 0.0 | 9.07 Comm | 0.013135 | 0.013135 | 0.013135 | 0.0 | 3.30 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.03 Modify | 0.00047755 | 0.00047755 | 0.00047755 | 0.0 | 0.12 Other | | 0.03618 | | | 9.10 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: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 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 : 944547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 944547 -330.44508 -330.44508 -160.37448 144.71509 -212.9352 -412.90333 -330.44508 0 944600 -330.44651 -330.44651 5.9328663 -26.051798 4.5404289 39.309968 -330.44651 0 944700 -330.44659 -330.44659 -0.043790067 2.4911258 -0.062170228 -2.5603258 -330.44659 0 944800 -330.44659 -330.44659 -0.57051936 -0.80021045 -0.1335126 -0.77783502 -330.44659 0 944900 -330.44659 -330.44659 1.9222386e-05 0.0034823417 -0.0033439317 -8.0742835e-05 -330.44659 0 945000 -330.44659 -330.44659 1.2070037e-07 9.8760309e-07 6.1661519e-07 -1.2421172e-06 -330.44659 0 945073 -330.44659 -330.44659 4.7118517e-09 5.8617365e-09 2.3182234e-09 5.9555951e-09 -330.44659 0 Loop time of 0.464328 on 1 procs for 526 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.445081658 -330.446591505 -330.446591505 Force two-norm initial, final = 0.616441 2.95102e-11 Force max component initial, final = 0.511288 7.37574e-12 Final line search alpha, max atom move = 1 7.37574e-12 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36339 | 0.36339 | 0.36339 | 0.0 | 78.26 Neigh | 0.042065 | 0.042065 | 0.042065 | 0.0 | 9.06 Comm | 0.015419 | 0.015419 | 0.015419 | 0.0 | 3.32 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00056171 | 0.00056171 | 0.00056171 | 0.0 | 0.12 Other | | 0.0428 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14793 ave 14793 max 14793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14793 Ave neighs/atom = 127.526 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 : 945073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 945073 -330.47857 -330.47857 -157.70131 178.06605 -240.97234 -410.19764 -330.47857 0 945100 -330.47997 -330.47997 -33.164275 -36.658465 -64.12087 1.2865104 -330.47997 0 945200 -330.48013 -330.48013 0.52635892 -5.3146708 3.5085168 3.3852308 -330.48013 0 945300 -330.48013 -330.48013 -1.7066601 -2.5388914 -1.9897369 -0.59135189 -330.48013 0 945400 -330.48013 -330.48013 -0.35448545 -0.52095127 0.046596962 -0.58910204 -330.48013 0 945500 -330.48013 -330.48013 0.17581423 0.15743687 0.19166772 0.1783381 -330.48013 0 945600 -330.48013 -330.48013 3.3904094e-05 0.00055835519 0.0016381254 -0.0020947683 -330.48013 0 945700 -330.48013 -330.48013 4.6730443e-06 -0.00019875384 0.00029733984 -8.4566875e-05 -330.48013 0 945800 -330.48013 -330.48013 0.00012716635 9.2480883e-05 9.580524e-05 0.00019321292 -330.48013 0 945900 -330.48013 -330.48013 5.0243973e-09 -1.0689028e-08 4.4285136e-09 2.1333706e-08 -330.48013 0 945909 -330.48013 -330.48013 -2.1746855e-08 -7.5159934e-08 -3.0137135e-08 4.0056504e-08 -330.48013 0 Loop time of 0.712956 on 1 procs for 836 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 = -330.478569281 -330.480134374 -330.480134374 Force two-norm initial, final = 0.641665 1.30525e-10 Force max component initial, final = 0.507863 9.30107e-11 Final line search alpha, max atom move = 1 9.30107e-11 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59571 | 0.59571 | 0.59571 | 0.0 | 83.55 Neigh | 0.02512 | 0.02512 | 0.02512 | 0.0 | 3.52 Comm | 0.021738 | 0.021738 | 0.021738 | 0.0 | 3.05 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.00089502 | 0.00089502 | 0.00089502 | 0.0 | 0.13 Other | | 0.06932 | | | 9.72 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: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 63 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 945909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 945909 -330.50608 -330.50608 -125.96827 205.18035 -254.74102 -328.34414 -330.50608 0 946000 -330.50716 -330.50716 -0.82727927 -0.39781762 -1.967602 -0.11641819 -330.50716 0 946100 -330.50719 -330.50719 -0.93496236 -0.71004123 -3.5522329 1.457387 -330.50719 0 946200 -330.50719 -330.50719 -0.17645411 -0.23211856 -0.13765561 -0.15958817 -330.50719 0 946300 -330.50719 -330.50719 0.038924291 0.1642674 -0.036609504 -0.010885021 -330.50719 0 946400 -330.50719 -330.50719 8.1857167e-05 -0.00076706935 7.3413294e-05 0.00093922755 -330.50719 0 946462 -330.50719 -330.50719 -2.5441142e-06 -0.00013699598 -8.8606021e-05 0.00021796965 -330.50719 0 Loop time of 0.459086 on 1 procs for 553 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 = -330.50608079 -330.507185424 -330.507185424 Force two-norm initial, final = 0.582691 3.61274e-07 Force max component initial, final = 0.406459 2.69864e-07 Final line search alpha, max atom move = 1 2.69864e-07 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37167 | 0.37167 | 0.37167 | 0.0 | 80.96 Neigh | 0.028381 | 0.028381 | 0.028381 | 0.0 | 6.18 Comm | 0.014722 | 0.014722 | 0.014722 | 0.0 | 3.21 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.02 Modify | 0.00061131 | 0.00061131 | 0.00061131 | 0.0 | 0.13 Other | | 0.04362 | | | 9.50 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: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 77 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 946462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 946462 -330.52046 -330.52046 -59.570412 229.46195 -250.64589 -157.5273 -330.52046 0 946500 -330.52081 -330.52081 -11.000672 -11.671805 -36.012755 14.682545 -330.52081 0 946600 -330.52084 -330.52084 -2.24448 -1.471848 -2.3258412 -2.9357508 -330.52084 0 946700 -330.52084 -330.52084 -1.7580033 -1.96589 -1.7175636 -1.5905561 -330.52084 0 946800 -330.52084 -330.52084 -1.4868514 -2.1611272 -1.6390543 -0.66037261 -330.52084 0 946900 -330.52084 -330.52084 0.0043451694 0.014145236 0.016234098 -0.017343826 -330.52084 0 947000 -330.52084 -330.52084 8.5699651e-05 0.00036412131 -3.3858921e-05 -7.3163439e-05 -330.52084 0 947100 -330.52084 -330.52084 7.9593286e-05 0.00017459852 0.00028481461 -0.00022063327 -330.52084 0 947200 -330.52084 -330.52084 1.1423581e-05 2.227052e-06 1.539921e-05 1.6644481e-05 -330.52084 0 947267 -330.52084 -330.52084 2.3663197e-08 1.0722174e-07 7.0809773e-08 -1.0704192e-07 -330.52084 0 Loop time of 0.673351 on 1 procs for 805 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.520462791 -330.520842287 -330.520842287 Force two-norm initial, final = 0.466587 2.08809e-10 Force max component initial, final = 0.310237 1.32657e-10 Final line search alpha, max atom move = 1 1.32657e-10 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56443 | 0.56443 | 0.56443 | 0.0 | 83.82 Neigh | 0.019895 | 0.019895 | 0.019895 | 0.0 | 2.95 Comm | 0.020787 | 0.020787 | 0.020787 | 0.0 | 3.09 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.02 Modify | 0.00085092 | 0.00085092 | 0.00085092 | 0.0 | 0.13 Other | | 0.06727 | | | 9.99 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: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 947267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 947267 -330.51461 -330.51461 25.272558 243.03912 -235.09121 67.869762 -330.51461 0 947300 -330.51479 -330.51479 0.42725513 -0.58487887 -0.6553543 2.5219986 -330.51479 0 947400 -330.5148 -330.5148 0.34845556 0.41971075 0.35210328 0.27355265 -330.5148 0 947500 -330.5148 -330.5148 -0.65034786 -0.96051129 -0.47293946 -0.51759284 -330.5148 0 947600 -330.5148 -330.5148 -0.30704306 -0.28691893 -0.38610337 -0.24810687 -330.5148 0 947700 -330.5148 -330.5148 0.11330459 0.097209088 0.12476217 0.1179425 -330.5148 0 947800 -330.5148 -330.5148 0.035479033 0.030237597 0.049970834 0.026228667 -330.5148 0 947900 -330.5148 -330.5148 -0.00018254115 -0.00059503565 -0.00025289194 0.00030030414 -330.5148 0 947931 -330.5148 -330.5148 0.0042047896 0.007109182 0.0038262882 0.0016788984 -330.5148 0 Loop time of 0.54999 on 1 procs for 664 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.514609792 -330.514798174 -330.514798174 Force two-norm initial, final = 0.427915 1.04917e-05 Force max component initial, final = 0.300804 8.79634e-06 Final line search alpha, max atom move = 1 8.79634e-06 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47054 | 0.47054 | 0.47054 | 0.0 | 85.55 Neigh | 0.0066552 | 0.0066552 | 0.0066552 | 0.0 | 1.21 Comm | 0.016397 | 0.016397 | 0.016397 | 0.0 | 2.98 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.02 Modify | 0.00072503 | 0.00072503 | 0.00072503 | 0.0 | 0.13 Other | | 0.05554 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 947931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 947931 -330.48213 -330.48213 194.07814 302.41379 -208.20499 488.02562 -330.48213 0 948000 -330.48424 -330.48424 25.472031 -8.6815244 55.17875 29.918868 -330.48424 0 948100 -330.4843 -330.4843 2.5215717 2.2184929 2.7288992 2.6173231 -330.4843 0 948200 -330.48431 -330.48431 0.92272575 1.0930427 1.110718 0.56441658 -330.48431 0 948300 -330.48431 -330.48431 0.59787195 0.68345709 0.7439653 0.36619347 -330.48431 0 948400 -330.48431 -330.48431 0.55347386 0.64461822 0.52134546 0.49445788 -330.48431 0 948500 -330.48431 -330.48431 -0.2165179 -0.05908517 -0.31842387 -0.27204468 -330.48431 0 948600 -330.48431 -330.48431 -0.060210916 -0.40857628 -0.14478628 0.37272982 -330.48431 0 948700 -330.48431 -330.48431 -0.22802198 -0.49246748 0.17300011 -0.36459858 -330.48431 0 948800 -330.48431 -330.48431 -0.022417765 -0.014169724 0.0030646938 -0.056148266 -330.48431 0 948900 -330.48431 -330.48431 -0.005142399 -0.0016861205 -0.006764025 -0.0069770514 -330.48431 0 949000 -330.48431 -330.48431 -9.0094316e-05 -0.0076251928 -0.0071306174 0.014485527 -330.48431 0 949052 -330.48431 -330.48431 0.00025236042 -0.00041926717 0.00099039627 0.00018595217 -330.48431 0 Loop time of 0.920482 on 1 procs for 1121 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 = -330.482125784 -330.484306363 -330.484306363 Force two-norm initial, final = 0.77529 1.35441e-06 Force max component initial, final = 0.604033 1.22646e-06 Final line search alpha, max atom move = 1 1.22646e-06 Iterations, force evaluations = 1121 2242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76881 | 0.76881 | 0.76881 | 0.0 | 83.52 Neigh | 0.031039 | 0.031039 | 0.031039 | 0.0 | 3.37 Comm | 0.029426 | 0.029426 | 0.029426 | 0.0 | 3.20 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.02 Modify | 0.0010934 | 0.0010934 | 0.0010934 | 0.0 | 0.12 Other | | 0.08989 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 Neighbor list builds = 82 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 949052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 949052 -330.41962 -330.41962 402.6296 356.21373 -168.24425 1019.9193 -330.41962 0 949100 -330.42697 -330.42697 6.0661666 -2.7527102 11.131503 9.8197066 -330.42697 0 949200 -330.42725 -330.42725 -0.44400744 0.35332604 -0.31834686 -1.3670015 -330.42725 0 949300 -330.42726 -330.42726 -2.1037 -3.1035534 -3.3048248 0.097278364 -330.42726 0 949400 -330.42726 -330.42726 -0.39758368 -0.13892543 -0.54138514 -0.51244048 -330.42726 0 949500 -330.42726 -330.42726 -0.21855303 -0.0219522 -0.10289335 -0.53081354 -330.42726 0 949600 -330.42726 -330.42726 -0.46714223 -0.78216567 -0.47048863 -0.1487724 -330.42726 0 949700 -330.42726 -330.42726 -0.1512927 -0.17291138 -0.18157765 -0.099389062 -330.42726 0 949800 -330.42726 -330.42726 -0.022484391 -0.0044251111 -0.074549713 0.01152165 -330.42726 0 949879 -330.42726 -330.42726 0.00021712478 0.0011522608 -0.00047133777 -2.9548741e-05 -330.42726 0 Loop time of 0.686408 on 1 procs for 827 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.419619039 -330.427257184 -330.427257184 Force two-norm initial, final = 1.39857 3.77315e-06 Force max component initial, final = 1.26255 1.42672e-06 Final line search alpha, max atom move = 1 1.42672e-06 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56106 | 0.56106 | 0.56106 | 0.0 | 81.74 Neigh | 0.037974 | 0.037974 | 0.037974 | 0.0 | 5.53 Comm | 0.021681 | 0.021681 | 0.021681 | 0.0 | 3.16 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.02 Modify | 0.00085306 | 0.00085306 | 0.00085306 | 0.0 | 0.12 Other | | 0.06468 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 949879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 949879 -330.33627 -330.33627 500.57627 302.44161 -121.64372 1320.9309 -330.33627 0 949900 -330.34758 -330.34758 -26.268132 -61.941771 30.800469 -47.663094 -330.34758 0 950000 -330.34821 -330.34821 45.406241 30.270286 44.050572 61.897864 -330.34821 0 950100 -330.34823 -330.34823 0.40309765 0.82635414 0.13780604 0.24513277 -330.34823 0 950200 -330.34823 -330.34823 -0.062101356 -0.3193505 0.19449378 -0.061447352 -330.34823 0 950245 -330.34823 -330.34823 -0.0001805736 -5.1438271e-05 -8.2947731e-05 -0.0004073348 -330.34823 0 Loop time of 0.327524 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 = -330.336270868 -330.348228375 -330.348228375 Force two-norm initial, final = 1.74585 5.0777e-06 Force max component initial, final = 1.63564 1.25636e-06 Final line search alpha, max atom move = 1 1.25636e-06 Iterations, force evaluations = 366 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24292 | 0.24292 | 0.24292 | 0.0 | 74.17 Neigh | 0.043958 | 0.043958 | 0.043958 | 0.0 | 13.42 Comm | 0.011545 | 0.011545 | 0.011545 | 0.0 | 3.53 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.02 Modify | 0.00033855 | 0.00033855 | 0.00033855 | 0.0 | 0.10 Other | | 0.0287 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 Neighbor list builds = 112 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 950245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950245 -330.24091 -330.24091 532.41362 214.80464 -76.452366 1458.8886 -330.24091 0 950300 -330.25471 -330.25471 -39.903756 -83.372719 -10.673641 -25.664909 -330.25471 0 950400 -330.25491 -330.25491 -31.855687 18.116156 0.98756019 -114.67078 -330.25491 0 950500 -330.25497 -330.25497 0.43405463 -0.77447777 0.99931288 1.0773288 -330.25497 0 950600 -330.25497 -330.25497 0.0079907414 -0.12050402 0.091576064 0.052900178 -330.25497 0 950700 -330.25497 -330.25497 0.043140172 0.11227487 0.045054635 -0.027908992 -330.25497 0 950800 -330.25497 -330.25497 0.010798018 0.035916139 0.0029222665 -0.0064443505 -330.25497 0 950900 -330.25497 -330.25497 0.053261072 0.063031416 0.071535729 0.025216071 -330.25497 0 951000 -330.25497 -330.25497 0.051215102 0.033472431 0.064798517 0.055374359 -330.25497 0 951100 -330.25497 -330.25497 1.8141149e-05 2.9301095e-05 8.6032865e-06 1.6519066e-05 -330.25497 0 951200 -330.25497 -330.25497 2.4655222e-08 -1.8333709e-08 1.3321768e-07 -4.0918304e-08 -330.25497 0 951300 -330.25497 -330.25497 -2.7703098e-10 1.2245475e-07 2.7610328e-10 -1.2356194e-07 -330.25497 0 951304 -330.25497 -330.25497 1.3642974e-08 1.1055432e-08 8.9654106e-09 2.0908079e-08 -330.25497 0 Loop time of 0.872956 on 1 procs for 1059 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.240907674 -330.254966253 -330.254966253 Force two-norm initial, final = 1.89803 3.76551e-11 Force max component initial, final = 1.80709 2.58895e-11 Final line search alpha, max atom move = 1 2.58895e-11 Iterations, force evaluations = 1059 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72275 | 0.72275 | 0.72275 | 0.0 | 82.79 Neigh | 0.036261 | 0.036261 | 0.036261 | 0.0 | 4.15 Comm | 0.027357 | 0.027357 | 0.027357 | 0.0 | 3.13 Output | 0.00021648 | 0.00021648 | 0.00021648 | 0.0 | 0.02 Modify | 0.0011127 | 0.0011127 | 0.0011127 | 0.0 | 0.13 Other | | 0.08525 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 98 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 951304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951304 -330.14074 -330.14074 539.38249 142.50226 -33.30477 1508.95 -330.14074 0 951400 -330.1552 -330.1552 -10.14462 -19.25449 1.7483085 -12.927679 -330.1552 0 951500 -330.1553 -330.1553 1.1236202 -0.89490804 1.2657917 2.9999769 -330.1553 0 951600 -330.1553 -330.1553 0.21590964 0.50626184 -0.72735031 0.86881739 -330.1553 0 951700 -330.1553 -330.1553 -0.05130136 -0.10784413 0.0052359066 -0.051295852 -330.1553 0 951800 -330.1553 -330.1553 -0.058563721 -0.11284212 -0.13469905 0.071850015 -330.1553 0 951900 -330.1553 -330.1553 -0.007085996 -0.039430528 -0.011864872 0.030037412 -330.1553 0 951965 -330.1553 -330.1553 0.049210047 0.094042368 0.059925087 -0.0063373131 -330.1553 0 Loop time of 0.549754 on 1 procs for 661 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 = -330.140744065 -330.155298921 -330.155298921 Force two-norm initial, final = 1.94967 0.000139279 Force max component initial, final = 1.86979 0.000116604 Final line search alpha, max atom move = 1 0.000116604 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44827 | 0.44827 | 0.44827 | 0.0 | 81.54 Neigh | 0.030836 | 0.030836 | 0.030836 | 0.0 | 5.61 Comm | 0.017962 | 0.017962 | 0.017962 | 0.0 | 3.27 Output | 0.00013351 | 0.00013351 | 0.00013351 | 0.0 | 0.02 Modify | 0.00063515 | 0.00063515 | 0.00063515 | 0.0 | 0.12 Other | | 0.05191 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 951965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951965 -330.04237 -330.04237 534.6415 98.321592 4.807425 1500.7955 -330.04237 0 952000 -330.05564 -330.05564 5.65024 13.939582 -17.678541 20.689679 -330.05564 0 952100 -330.05627 -330.05627 -1.9321401 -7.3363606 4.4659838 -2.9260436 -330.05627 0 952200 -330.05628 -330.05628 -0.40697904 -1.0914176 0.35010471 -0.47962429 -330.05628 0 952300 -330.05628 -330.05628 -0.016539884 0.0037170431 -0.21729103 0.16395434 -330.05628 0 952400 -330.05628 -330.05628 0.062873639 0.25072022 0.0057453179 -0.06784462 -330.05628 0 952500 -330.05628 -330.05628 0.092144129 0.10733962 0.038572457 0.13052031 -330.05628 0 952600 -330.05628 -330.05628 0.0048136712 0.0079269177 -0.0088842137 0.01539831 -330.05628 0 952700 -330.05628 -330.05628 -7.3082094e-06 -0.00016493736 0.00011881672 2.4196006e-05 -330.05628 0 952800 -330.05628 -330.05628 -1.1287614e-06 -9.5299162e-07 -1.1429738e-06 -1.2903187e-06 -330.05628 0 952900 -330.05628 -330.05628 -6.9624036e-09 -1.8956846e-09 -1.4316191e-08 -4.6753349e-09 -330.05628 0 952952 -330.05628 -330.05628 4.5747733e-10 -8.3362428e-10 -1.8118997e-09 4.017956e-09 -330.05628 0 Loop time of 0.86822 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 = -330.042373911 -330.056280155 -330.056280155 Force two-norm initial, final = 1.93354 6.11518e-12 Force max component initial, final = 1.86041 4.97954e-12 Final line search alpha, max atom move = 1 4.97954e-12 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70256 | 0.70256 | 0.70256 | 0.0 | 80.92 Neigh | 0.052564 | 0.052564 | 0.052564 | 0.0 | 6.05 Comm | 0.027892 | 0.027892 | 0.027892 | 0.0 | 3.21 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.02 Modify | 0.0010951 | 0.0010951 | 0.0010951 | 0.0 | 0.13 Other | | 0.08392 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 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 : 952952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 952952 -329.95087 -329.95087 510.21628 64.558562 28.800787 1437.2895 -329.95087 0 953000 -329.96299 -329.96299 48.153367 69.240127 3.4234368 71.796538 -329.96299 0 953100 -329.96319 -329.96319 -10.2119 -1.4822996 -9.6686484 -19.484752 -329.96319 0 953200 -329.9632 -329.9632 1.9006965 -0.30320339 1.4969199 4.5083731 -329.9632 0 953300 -329.9632 -329.9632 0.86053156 1.0592029 1.7633841 -0.24099237 -329.9632 0 953400 -329.96321 -329.96321 -0.031940977 -0.061648476 -0.015275713 -0.018898741 -329.96321 0 953500 -329.96321 -329.96321 0.0021504067 0.0025751243 0.0022698438 0.0016062519 -329.96321 0 953600 -329.96321 -329.96321 1.162411e-07 -3.4779833e-07 1.196308e-06 -4.9978633e-07 -329.96321 0 953607 -329.96321 -329.96321 -1.5534629e-06 -1.3238449e-06 -1.4126479e-06 -1.9238958e-06 -329.96321 0 Loop time of 0.567684 on 1 procs for 655 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.950868844 -329.963205515 -329.963205515 Force two-norm initial, final = 1.84891 3.76863e-09 Force max component initial, final = 1.78241 2.38542e-09 Final line search alpha, max atom move = 1 2.38542e-09 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45288 | 0.45288 | 0.45288 | 0.0 | 79.78 Neigh | 0.040293 | 0.040293 | 0.040293 | 0.0 | 7.10 Comm | 0.018606 | 0.018606 | 0.018606 | 0.0 | 3.28 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00073361 | 0.00073361 | 0.00073361 | 0.0 | 0.13 Other | | 0.05504 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 104 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 953607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 953607 -329.86869 -329.86869 460.34167 22.941804 35.152189 1322.931 -329.86869 0 953700 -329.87885 -329.87885 4.3172732 9.0003459 -4.6047133 8.556187 -329.87885 0 953800 -329.87885 -329.87885 -0.56303008 0.4883276 -1.3220504 -0.85536739 -329.87885 0 953900 -329.87886 -329.87886 1.3852011 2.5715087 0.53691093 1.0471837 -329.87886 0 954000 -329.87886 -329.87886 -0.0069985393 -0.015687056 -0.0076865769 0.0023780152 -329.87886 0 954100 -329.87886 -329.87886 0.0050578274 0.0026487869 0.0060200404 0.0065046547 -329.87886 0 954198 -329.87886 -329.87886 -4.93857e-06 -1.5902871e-05 -2.2039798e-05 2.3126959e-05 -329.87886 0 Loop time of 0.499067 on 1 procs for 591 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.868685269 -329.878856018 -329.878856018 Force two-norm initial, final = 1.69981 1.17534e-07 Force max component initial, final = 1.64124 3.88901e-08 Final line search alpha, max atom move = 1 3.88901e-08 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41274 | 0.41274 | 0.41274 | 0.0 | 82.70 Neigh | 0.021534 | 0.021534 | 0.021534 | 0.0 | 4.31 Comm | 0.015542 | 0.015542 | 0.015542 | 0.0 | 3.11 Output | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.02 Modify | 0.00062203 | 0.00062203 | 0.00062203 | 0.0 | 0.12 Other | | 0.04853 | | | 9.72 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: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 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 : 954198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 954198 -329.88559 -329.88559 -35.560491 -13.517552 14.904897 -108.06882 -329.88559 0 954200 -329.88559 -329.88559 -7.9571233 -13.21023 -11.371306 0.71016609 -329.88559 0 954300 -329.88565 -329.88565 -0.93769002 -0.36021723 -1.5296686 -0.92318421 -329.88565 0 954400 -329.88565 -329.88565 -0.28448636 -0.035700125 -0.40189351 -0.41586544 -329.88565 0 954500 -329.88565 -329.88565 -0.53308877 -0.15045895 -0.76939981 -0.67940755 -329.88565 0 954600 -329.88565 -329.88565 0.001415044 0.013051554 0.003495294 -0.012301715 -329.88565 0 954700 -329.88565 -329.88565 0.00041380727 0.011230242 -0.0023881432 -0.0076006773 -329.88565 0 954800 -329.88565 -329.88565 1.1506961e-06 -8.4594321e-07 -5.6885974e-06 9.9866289e-06 -329.88565 0 954821 -329.88565 -329.88565 -3.0367039e-06 9.8016562e-07 1.4998176e-06 -1.1590095e-05 -329.88565 0 Loop time of 0.497809 on 1 procs for 623 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 = -329.885585185 -329.885654136 -329.885654136 Force two-norm initial, final = 0.140439 3.65188e-08 Force max component initial, final = 0.134121 1.43843e-08 Final line search alpha, max atom move = 1 1.43843e-08 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4241 | 0.4241 | 0.4241 | 0.0 | 85.19 Neigh | 0.0078692 | 0.0078692 | 0.0078692 | 0.0 | 1.58 Comm | 0.014843 | 0.014843 | 0.014843 | 0.0 | 2.98 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.0006144 | 0.0006144 | 0.0006144 | 0.0 | 0.12 Other | | 0.05026 | | | 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: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 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 : 954821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 954821 -329.80301 -329.80301 397.752 -19.432217 38.034173 1174.654 -329.80301 0 954900 -329.81085 -329.81085 -0.57790281 -59.249221 12.075403 45.440109 -329.81085 0 955000 -329.8109 -329.8109 -0.36131352 -0.36694332 0.096765964 -0.81376322 -329.8109 0 955100 -329.8109 -329.8109 -0.76385049 -1.097812 -0.81936016 -0.37437926 -329.8109 0 955200 -329.8109 -329.8109 -0.59983046 -1.2166795 -0.66808739 0.085275524 -329.8109 0 955300 -329.8109 -329.8109 -0.29294217 -0.42464494 -0.51038152 0.056199937 -329.8109 0 955400 -329.8109 -329.8109 -0.15764162 -0.29952115 -0.1513289 -0.022074826 -329.8109 0 955500 -329.8109 -329.8109 -0.13165733 -0.32946125 -0.055200816 -0.010309927 -329.8109 0 955600 -329.8109 -329.8109 -0.0065172352 -0.09354762 0.2780928 -0.20409689 -329.8109 0 955700 -329.8109 -329.8109 -0.00021421185 0.00010380791 -0.0021187993 0.0013723559 -329.8109 0 955800 -329.8109 -329.8109 -3.1216237e-05 -9.9811669e-05 -0.0002782921 0.00028445505 -329.8109 0 955900 -329.8109 -329.8109 -1.6435681e-05 -1.8264709e-05 -1.5215842e-05 -1.5826492e-05 -329.8109 0 956000 -329.8109 -329.8109 2.0544135e-08 7.4514983e-08 3.987126e-08 -5.2753837e-08 -329.8109 0 956036 -329.8109 -329.8109 -2.0067495e-08 -2.8878376e-08 -1.8148318e-08 -1.3175791e-08 -329.8109 0 Loop time of 1.03447 on 1 procs for 1215 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 = -329.803005319 -329.810898729 -329.810898729 Force two-norm initial, final = 1.50895 4.66783e-11 Force max component initial, final = 1.45778 3.58564e-11 Final line search alpha, max atom move = 1 3.58564e-11 Iterations, force evaluations = 1215 2430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86386 | 0.86386 | 0.86386 | 0.0 | 83.51 Neigh | 0.033558 | 0.033558 | 0.033558 | 0.0 | 3.24 Comm | 0.031917 | 0.031917 | 0.031917 | 0.0 | 3.09 Output | 0.00021863 | 0.00021863 | 0.00021863 | 0.0 | 0.02 Modify | 0.0013022 | 0.0013022 | 0.0013022 | 0.0 | 0.13 Other | | 0.1036 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 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 : 956036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956036 -329.74006 -329.74006 333.38202 -48.094122 34.593794 1013.6464 -329.74006 0 956100 -329.74579 -329.74579 4.4273716 2.3830266 5.769202 5.1298863 -329.74579 0 956200 -329.74586 -329.74586 0.67874549 2.2011083 -1.8342197 1.6693478 -329.74586 0 956300 -329.74587 -329.74587 0.84486269 0.6023544 2.3374739 -0.40524028 -329.74587 0 956400 -329.74587 -329.74587 0.0030232901 -0.058126691 -0.030909557 0.098106117 -329.74587 0 956500 -329.74587 -329.74587 0.00094851263 -0.0061832077 0.0066181947 0.0024105509 -329.74587 0 956600 -329.74587 -329.74587 -0.00080604406 -0.0012339042 -0.00047544524 -0.00070878274 -329.74587 0 956700 -329.74587 -329.74587 -1.5890482e-06 1.3895359e-05 -1.4124585e-05 -4.5379192e-06 -329.74587 0 956800 -329.74587 -329.74587 2.215576e-08 -9.4088303e-08 1.1787664e-07 4.2678939e-08 -329.74587 0 956813 -329.74587 -329.74587 -1.4452727e-07 8.3985345e-07 -4.011588e-07 -8.7227645e-07 -329.74587 0 Loop time of 0.65907 on 1 procs for 777 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.740058095 -329.745866223 -329.745866223 Force two-norm initial, final = 1.30307 1.58952e-09 Force max component initial, final = 1.25837 1.08275e-09 Final line search alpha, max atom move = 1 1.08275e-09 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54062 | 0.54062 | 0.54062 | 0.0 | 82.03 Neigh | 0.033161 | 0.033161 | 0.033161 | 0.0 | 5.03 Comm | 0.020629 | 0.020629 | 0.020629 | 0.0 | 3.13 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00077868 | 0.00077868 | 0.00077868 | 0.0 | 0.12 Other | | 0.06374 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 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 : 956813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956813 -329.68658 -329.68658 272.14787 -60.013609 31.308386 845.14883 -329.68658 0 956900 -329.69057 -329.69057 -0.51936681 -0.075874487 -2.1571127 0.67488677 -329.69057 0 957000 -329.69059 -329.69059 0.17206378 0.17744932 -0.056527853 0.39526987 -329.69059 0 957100 -329.69059 -329.69059 0.97056832 1.3112787 0.47523047 1.1251958 -329.69059 0 957200 -329.69059 -329.69059 1.3824097 1.5441221 1.8307121 0.77239479 -329.69059 0 957300 -329.69059 -329.69059 0.0079684343 -0.048053982 -0.014350663 0.086309948 -329.69059 0 957400 -329.69059 -329.69059 0.0018424268 -0.0059093222 0.0089028467 0.0025337558 -329.69059 0 957500 -329.69059 -329.69059 0.0034550857 -0.0063721308 0.015659889 0.0010774984 -329.69059 0 957600 -329.69059 -329.69059 2.9131832e-06 -4.5430188e-05 4.9360528e-05 4.8092089e-06 -329.69059 0 957700 -329.69059 -329.69059 2.0632315e-07 1.4541259e-07 -4.1908019e-09 4.7774767e-07 -329.69059 0 957752 -329.69059 -329.69059 1.4928108e-08 -4.3043663e-09 2.6038824e-08 2.3049866e-08 -329.69059 0 Loop time of 0.73813 on 1 procs for 939 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 = -329.686575128 -329.690594873 -329.690594873 Force two-norm initial, final = 1.08784 5.04205e-11 Force max component initial, final = 1.04948 3.23404e-11 Final line search alpha, max atom move = 1 3.23404e-11 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62064 | 0.62064 | 0.62064 | 0.0 | 84.08 Neigh | 0.021902 | 0.021902 | 0.021902 | 0.0 | 2.97 Comm | 0.023046 | 0.023046 | 0.023046 | 0.0 | 3.12 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.02 Modify | 0.00092912 | 0.00092912 | 0.00092912 | 0.0 | 0.13 Other | | 0.07144 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 957752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957752 -329.64268 -329.64268 215.58074 -54.636755 26.886619 674.49235 -329.64268 0 957800 -329.64519 -329.64519 -0.87523929 -10.914017 -3.483293 11.771592 -329.64519 0 957900 -329.64525 -329.64525 0.12210403 -0.46363204 0.15613875 0.67380539 -329.64525 0 958000 -329.64525 -329.64525 0.37128238 0.46222629 0.18019551 0.47142533 -329.64525 0 958100 -329.64525 -329.64525 0.6904557 0.7998829 0.3284376 0.94304662 -329.64525 0 958200 -329.64525 -329.64525 -0.040050311 0.084188554 -0.15710419 -0.047235294 -329.64525 0 958300 -329.64525 -329.64525 0.089919432 0.19214382 0.10362703 -0.026012555 -329.64525 0 958400 -329.64525 -329.64525 -0.0089476814 -0.0097225116 -0.0044683988 -0.012652134 -329.64525 0 958500 -329.64525 -329.64525 -0.00058229073 -0.0021538109 0.0010720372 -0.00066509845 -329.64525 0 958600 -329.64525 -329.64525 1.0047629e-09 -1.8355621e-08 2.338707e-08 -2.0171603e-09 -329.64525 0 958669 -329.64525 -329.64525 -3.201282e-09 -8.0607265e-09 3.8521253e-09 -5.3952448e-09 -329.64525 0 Loop time of 0.785979 on 1 procs for 917 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 = -329.642681369 -329.645249159 -329.645249159 Force two-norm initial, final = 0.868872 1.82373e-11 Force max component initial, final = 0.83776 1.00148e-11 Final line search alpha, max atom move = 1 1.00148e-11 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65426 | 0.65426 | 0.65426 | 0.0 | 83.24 Neigh | 0.029401 | 0.029401 | 0.029401 | 0.0 | 3.74 Comm | 0.024077 | 0.024077 | 0.024077 | 0.0 | 3.06 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.00096965 | 0.00096965 | 0.00096965 | 0.0 | 0.12 Other | | 0.07711 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14672 ave 14672 max 14672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14672 Ave neighs/atom = 126.483 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 : 958669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 958669 -329.60878 -329.60878 164.74194 -31.731809 20.432066 505.52556 -329.60878 0 958700 -329.61016 -329.61016 -75.200714 -116.81842 -52.819232 -55.964491 -329.61016 0 958800 -329.61024 -329.61024 0.47966159 1.9440236 -1.5373072 1.0322683 -329.61024 0 958900 -329.61024 -329.61024 0.33983266 0.82596353 0.46249476 -0.26896031 -329.61024 0 959000 -329.61024 -329.61024 0.62370332 0.017548117 -0.087998649 1.9415605 -329.61024 0 959100 -329.61024 -329.61024 0.0036880062 -0.0026375439 -0.016036131 0.029737694 -329.61024 0 959200 -329.61024 -329.61024 0.00081004273 -0.0028054097 0.0025205575 0.0027149804 -329.61024 0 959300 -329.61024 -329.61024 0.00023180292 0.0003356899 0.0002487741 0.00011094477 -329.61024 0 959400 -329.61024 -329.61024 -1.2224793e-05 -6.9831523e-05 1.0162489e-05 2.2994655e-05 -329.61024 0 959453 -329.61024 -329.61024 -1.9117912e-07 1.0840086e-06 -1.0327491e-06 -6.2479689e-07 -329.61024 0 Loop time of 0.665064 on 1 procs for 784 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.608780967 -329.610239454 -329.610239454 Force two-norm initial, final = 0.650527 2.03876e-09 Force max component initial, final = 0.62801 1.34693e-09 Final line search alpha, max atom move = 1 1.34693e-09 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54501 | 0.54501 | 0.54501 | 0.0 | 81.95 Neigh | 0.034962 | 0.034962 | 0.034962 | 0.0 | 5.26 Comm | 0.020713 | 0.020713 | 0.020713 | 0.0 | 3.11 Output | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.02 Modify | 0.0007863 | 0.0007863 | 0.0007863 | 0.0 | 0.12 Other | | 0.06344 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14665 ave 14665 max 14665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14665 Ave neighs/atom = 126.422 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 : 959453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959453 -329.58562 -329.58562 116.97188 -0.46957286 12.810443 338.57477 -329.58562 0 959500 -329.58628 -329.58628 4.5380491 10.555797 -6.8732663 9.9316171 -329.58628 0 959600 -329.58629 -329.58629 -0.079537772 0.058068987 -0.091991551 -0.20469075 -329.58629 0 959700 -329.58629 -329.58629 0.029930571 -0.012213274 0.064133167 0.037871821 -329.58629 0 959800 -329.58629 -329.58629 0.23448144 0.38511015 0.1979216 0.12041259 -329.58629 0 959900 -329.58629 -329.58629 -0.0029015357 -0.016286494 -0.01605672 0.023638607 -329.58629 0 960000 -329.58629 -329.58629 -0.00057660394 0.00088080134 0.00088703751 -0.0034976507 -329.58629 0 960100 -329.58629 -329.58629 -2.9529919e-05 -1.7138735e-05 -4.2076069e-05 -2.9374955e-05 -329.58629 0 960200 -329.58629 -329.58629 2.8487882e-07 4.0465973e-07 5.854151e-07 -1.3543838e-07 -329.58629 0 960300 -329.58629 -329.58629 9.8724693e-09 1.7268112e-08 6.7992879e-09 5.5500079e-09 -329.58629 0 960360 -329.58629 -329.58629 6.5606443e-09 -4.7139875e-09 -7.2848061e-09 3.1680726e-08 -329.58629 0 Loop time of 0.745636 on 1 procs for 907 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.585623608 -329.586293713 -329.586293713 Force two-norm initial, final = 0.435047 4.11195e-11 Force max component initial, final = 0.420671 3.93621e-11 Final line search alpha, max atom move = 1 3.93621e-11 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63138 | 0.63138 | 0.63138 | 0.0 | 84.68 Neigh | 0.017554 | 0.017554 | 0.017554 | 0.0 | 2.35 Comm | 0.022568 | 0.022568 | 0.022568 | 0.0 | 3.03 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.02 Modify | 0.00095296 | 0.00095296 | 0.00095296 | 0.0 | 0.13 Other | | 0.07302 | | | 9.79 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: 14669 ave 14669 max 14669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14669 Ave neighs/atom = 126.457 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 : 960360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 960360 -329.57407 -329.57407 62.821471 14.347418 5.4784708 168.63852 -329.57407 0 960400 -329.57424 -329.57424 0.25536681 -0.042801054 2.4340004 -1.625099 -329.57424 0 960500 -329.57425 -329.57425 0.69623611 -0.44516181 1.1084256 1.4254445 -329.57425 0 960600 -329.57425 -329.57425 0.66629287 0.4010821 0.65545392 0.94234259 -329.57425 0 960700 -329.57425 -329.57425 0.38700467 0.33935277 0.64813969 0.17352156 -329.57425 0 960800 -329.57425 -329.57425 0.47094281 0.21355514 -0.089013563 1.2882869 -329.57425 0 960900 -329.57425 -329.57425 0.10980908 0.052354357 0.18852845 0.088544424 -329.57425 0 961000 -329.57425 -329.57425 0.0066566624 0.00060808003 0.010852139 0.0085097681 -329.57425 0 961100 -329.57425 -329.57425 0.00037758648 0.00015952157 0.0023039581 -0.0013307202 -329.57425 0 961168 -329.57425 -329.57425 7.1774274e-06 7.7986703e-06 7.4082307e-06 6.3253812e-06 -329.57425 0 Loop time of 0.689981 on 1 procs for 808 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.574071478 -329.574251345 -329.574251345 Force two-norm initial, final = 0.21786 1.94652e-08 Force max component initial, final = 0.209552 9.69118e-09 Final line search alpha, max atom move = 1 9.69118e-09 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58762 | 0.58762 | 0.58762 | 0.0 | 85.17 Neigh | 0.010671 | 0.010671 | 0.010671 | 0.0 | 1.55 Comm | 0.020565 | 0.020565 | 0.020565 | 0.0 | 2.98 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.03 Modify | 0.00089455 | 0.00089455 | 0.00089455 | 0.0 | 0.13 Other | | 0.07005 | | | 10.15 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: 14673 ave 14673 max 14673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14673 Ave neighs/atom = 126.491 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 : 961168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 961168 -329.5746 -329.5746 -2.2771352 0.3020314 -1.3342478 -5.7991893 -329.5746 0 961200 -329.57461 -329.57461 -0.12616077 -0.77991719 -0.10323108 0.50466595 -329.57461 0 961300 -329.57461 -329.57461 0.11205801 1.1225532 0.093481931 -0.87986104 -329.57461 0 961400 -329.57462 -329.57462 0.017504201 0.12982974 0.049221652 -0.12653879 -329.57462 0 961500 -329.57462 -329.57462 -0.0038688494 -0.063647982 0.047192468 0.0048489655 -329.57462 0 961600 -329.57462 -329.57462 -0.00094577451 -0.0014919301 -0.00070674487 -0.00063864855 -329.57462 0 961700 -329.57462 -329.57462 -5.087588e-07 1.4565523e-05 1.2948426e-05 -2.9040225e-05 -329.57462 0 961800 -329.57462 -329.57462 -3.8768967e-06 -2.8720827e-06 -6.6285306e-07 -8.0957544e-06 -329.57462 0 961900 -329.57462 -329.57462 7.1928394e-08 6.4404109e-08 5.839801e-08 9.2983064e-08 -329.57462 0 961955 -329.57462 -329.57462 4.2499991e-09 1.6443078e-08 1.9310178e-09 -5.6240982e-09 -329.57462 0 Loop time of 0.605496 on 1 procs for 787 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 = -329.574601009 -329.574615087 -329.574615087 Force two-norm initial, final = 0.0173701 2.88877e-11 Force max component initial, final = 0.00720655 2.04335e-11 Final line search alpha, max atom move = 1 2.04335e-11 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52574 | 0.52574 | 0.52574 | 0.0 | 86.83 Neigh | 0.0012782 | 0.0012782 | 0.0012782 | 0.0 | 0.21 Comm | 0.017615 | 0.017615 | 0.017615 | 0.0 | 2.91 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.02 Modify | 0.00079131 | 0.00079131 | 0.00079131 | 0.0 | 0.13 Other | | 0.05993 | | | 9.90 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: 14661 ave 14661 max 14661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14661 Ave neighs/atom = 126.388 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 : 961955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 961955 -329.58719 -329.58719 -65.417635 -13.455615 -8.2608794 -174.53641 -329.58719 0 962000 -329.58738 -329.58738 -1.742739 -2.448364 4.4929605 -7.2728134 -329.58738 0 962100 -329.58738 -329.58738 0.27755647 0.16824662 0.35148206 0.31294075 -329.58738 0 962200 -329.58738 -329.58738 0.020900243 0.052818065 -0.04672012 0.056602784 -329.58738 0 962300 -329.58738 -329.58738 0.0007781936 -0.0022234238 0.0046622418 -0.0001042372 -329.58738 0 962330 -329.58738 -329.58738 2.3772044e-05 1.6470449e-05 -2.0782163e-05 7.5627847e-05 -329.58738 0 Loop time of 0.324249 on 1 procs for 375 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 = -329.58718515 -329.58738223 -329.58738223 Force two-norm initial, final = 0.225349 2.91853e-07 Force max component initial, final = 0.216893 9.39808e-08 Final line search alpha, max atom move = 1 9.39808e-08 Iterations, force evaluations = 375 750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27044 | 0.27044 | 0.27044 | 0.0 | 83.40 Neigh | 0.011457 | 0.011457 | 0.011457 | 0.0 | 3.53 Comm | 0.0099096 | 0.0099096 | 0.0099096 | 0.0 | 3.06 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.03 Modify | 0.00037622 | 0.00037622 | 0.00037622 | 0.0 | 0.12 Other | | 0.03198 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14653 ave 14653 max 14653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14653 Ave neighs/atom = 126.319 Neighbor list builds = 32 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 962330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 962330 -329.61137 -329.61137 -114.63168 0.91605336 -15.745077 -329.06603 -329.61137 0 962400 -329.61204 -329.61204 1.8785115 2.1218723 1.7273819 1.7862804 -329.61204 0 962500 -329.61205 -329.61205 -0.11080856 0.29548288 -0.13671669 -0.49119187 -329.61205 0 962600 -329.61205 -329.61205 0.21875572 0.57826415 0.56653785 -0.48853484 -329.61205 0 962700 -329.61205 -329.61205 -0.058489992 -0.27137627 0.022358244 0.073548048 -329.61205 0 962800 -329.61205 -329.61205 -0.00016794876 -0.0010055692 0.0009878358 -0.00048611291 -329.61205 0 962900 -329.61205 -329.61205 -2.1291363e-05 5.766596e-06 -4.9370013e-05 -2.0270672e-05 -329.61205 0 963000 -329.61205 -329.61205 -2.0105108e-07 -2.1856662e-07 -2.7912719e-08 -3.5667391e-07 -329.61205 0 963047 -329.61205 -329.61205 -1.2531739e-08 -1.2133873e-08 -9.9287895e-09 -1.5532555e-08 -329.61205 0 Loop time of 0.607893 on 1 procs for 717 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 = -329.611367869 -329.612048737 -329.612048737 Force two-norm initial, final = 0.423092 3.21584e-11 Force max component initial, final = 0.408898 1.9301e-11 Final line search alpha, max atom move = 1 1.9301e-11 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50354 | 0.50354 | 0.50354 | 0.0 | 82.83 Neigh | 0.026473 | 0.026473 | 0.026473 | 0.0 | 4.35 Comm | 0.018773 | 0.018773 | 0.018773 | 0.0 | 3.09 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00068998 | 0.00068998 | 0.00068998 | 0.0 | 0.11 Other | | 0.05828 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14657 ave 14657 max 14657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14657 Ave neighs/atom = 126.353 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 : 963047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963047 -329.64639 -329.64639 -155.83429 29.989554 -23.2461 -474.24633 -329.64639 0 963100 -329.6478 -329.6478 -0.39343104 -8.0352769 11.215447 -4.3604636 -329.6478 0 963200 -329.64782 -329.64782 -0.21606302 -0.039096438 -0.39353685 -0.21555576 -329.64782 0 963300 -329.64782 -329.64782 0.40677786 1.0467039 0.1271105 0.046519198 -329.64782 0 963400 -329.64783 -329.64783 0.16111132 0.10673738 0.17664334 0.19995324 -329.64783 0 963500 -329.64783 -329.64783 -0.033653869 -0.071581926 0.059462882 -0.088842563 -329.64783 0 963600 -329.64783 -329.64783 -0.0001832954 0.00093320097 -0.00082302086 -0.0006600663 -329.64783 0 963700 -329.64783 -329.64783 -1.6652227e-05 -4.8201313e-05 1.1542418e-05 -1.3297787e-05 -329.64783 0 963800 -329.64783 -329.64783 1.0852471e-06 1.1268893e-06 1.1165338e-06 1.0123183e-06 -329.64783 0 963900 -329.64783 -329.64783 1.3998243e-08 7.0128371e-09 1.2201413e-08 2.2780479e-08 -329.64783 0 963932 -329.64783 -329.64783 -1.0815146e-08 -3.1593453e-09 -1.0438538e-08 -1.8847555e-08 -329.64783 0 Loop time of 0.729535 on 1 procs for 885 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.646393908 -329.647825162 -329.647825162 Force two-norm initial, final = 0.610704 2.96935e-11 Force max component initial, final = 0.589234 2.34183e-11 Final line search alpha, max atom move = 1 2.34183e-11 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60591 | 0.60591 | 0.60591 | 0.0 | 83.05 Neigh | 0.028767 | 0.028767 | 0.028767 | 0.0 | 3.94 Comm | 0.022728 | 0.022728 | 0.022728 | 0.0 | 3.12 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.02 Modify | 0.00088906 | 0.00088906 | 0.00088906 | 0.0 | 0.12 Other | | 0.07107 | | | 9.74 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: 14655 ave 14655 max 14655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14655 Ave neighs/atom = 126.336 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 : 963932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963932 -329.69167 -329.69167 -199.54431 49.077464 -29.181599 -618.5288 -329.69167 0 964000 -329.69412 -329.69412 5.9019348 3.9088649 7.7774945 6.019445 -329.69412 0 964100 -329.69415 -329.69415 0.90255666 0.31386832 0.93278177 1.4610199 -329.69415 0 964200 -329.69415 -329.69415 0.029085642 0.058965403 -0.019397851 0.047689374 -329.69415 0 964300 -329.69415 -329.69415 5.228642e-06 -8.8441669e-05 -9.9459192e-05 0.00020358679 -329.69415 0 964400 -329.69415 -329.69415 6.7127682e-07 5.6863188e-07 6.4696471e-07 7.9823388e-07 -329.69415 0 964441 -329.69415 -329.69415 -1.2711355e-08 -1.0721448e-08 -1.2629434e-08 -1.4783184e-08 -329.69415 0 Loop time of 0.450697 on 1 procs for 509 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 = -329.691671919 -329.694148179 -329.694148179 Force two-norm initial, final = 0.796967 3.02452e-11 Force max component initial, final = 0.768386 1.8366e-11 Final line search alpha, max atom move = 1 1.8366e-11 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36716 | 0.36716 | 0.36716 | 0.0 | 81.46 Neigh | 0.026293 | 0.026293 | 0.026293 | 0.0 | 5.83 Comm | 0.014141 | 0.014141 | 0.014141 | 0.0 | 3.14 Output | 8.44e-05 | 8.44e-05 | 8.44e-05 | 0.0 | 0.02 Modify | 0.00056696 | 0.00056696 | 0.00056696 | 0.0 | 0.13 Other | | 0.04245 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 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 : 964441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964441 -329.74708 -329.74708 -249.00866 49.996037 -32.646286 -764.37573 -329.74708 0 964500 -329.75088 -329.75088 1.6063702 1.8045041 1.4640184 1.5505882 -329.75088 0 964600 -329.75093 -329.75093 -0.0034303811 -0.2924175 0.077428035 0.20469832 -329.75093 0 964700 -329.75093 -329.75093 -0.22141078 0.17951983 -0.55332055 -0.29043163 -329.75093 0 964800 -329.75093 -329.75093 0.06211029 0.032147414 0.053128796 0.10105466 -329.75093 0 964900 -329.75093 -329.75093 -0.00072559706 -9.7108179e-06 -0.0008083123 -0.0013587681 -329.75093 0 965000 -329.75093 -329.75093 0.00018004243 0.00036602287 0.00022481158 -5.070716e-05 -329.75093 0 965041 -329.75093 -329.75093 -7.0200063e-07 2.0743329e-05 -2.9237008e-05 6.3876773e-06 -329.75093 0 Loop time of 0.499753 on 1 procs for 600 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 = -329.747083363 -329.750934611 -329.750934611 Force two-norm initial, final = 0.983299 4.5333e-08 Force max component initial, final = 0.949387 3.63062e-08 Final line search alpha, max atom move = 1 3.63062e-08 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40927 | 0.40927 | 0.40927 | 0.0 | 81.90 Neigh | 0.027053 | 0.027053 | 0.027053 | 0.0 | 5.41 Comm | 0.015397 | 0.015397 | 0.015397 | 0.0 | 3.08 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00055647 | 0.00055647 | 0.00055647 | 0.0 | 0.11 Other | | 0.04735 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 76 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 965041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 965041 -329.81296 -329.81296 -302.26379 35.09678 -34.297879 -907.59028 -329.81296 0 965100 -329.81845 -329.81845 8.7813217 11.163478 6.7031533 8.4773338 -329.81845 0 965200 -329.81851 -329.81851 0.62301089 0.4700276 0.99660571 0.40239936 -329.81851 0 965300 -329.81851 -329.81851 -0.43846051 -0.11038327 -1.104527 -0.10047129 -329.81851 0 965400 -329.81851 -329.81851 0.46735226 0.44831737 0.51958883 0.43415058 -329.81851 0 965500 -329.81851 -329.81851 -0.078702427 -0.058914071 -0.10831041 -0.068882802 -329.81851 0 965600 -329.81851 -329.81851 -0.0011659247 -0.00011208008 -0.00089364599 -0.0024920481 -329.81851 0 965700 -329.81851 -329.81851 -3.1858325e-06 4.2689531e-06 -5.619897e-06 -8.2065536e-06 -329.81851 0 965800 -329.81851 -329.81851 1.7186662e-05 1.0517622e-05 2.3536069e-05 1.7506297e-05 -329.81851 0 965869 -329.81851 -329.81851 -8.6585715e-09 1.2265404e-07 -1.3071379e-08 -1.3555837e-07 -329.81851 0 Loop time of 0.724955 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 = -329.812963547 -329.818509576 -329.818509576 Force two-norm initial, final = 1.16536 2.29894e-10 Force max component initial, final = 1.12699 1.68348e-10 Final line search alpha, max atom move = 1 1.68348e-10 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59956 | 0.59956 | 0.59956 | 0.0 | 82.70 Neigh | 0.030127 | 0.030127 | 0.030127 | 0.0 | 4.16 Comm | 0.022519 | 0.022519 | 0.022519 | 0.0 | 3.11 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00086498 | 0.00086498 | 0.00086498 | 0.0 | 0.12 Other | | 0.07174 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 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 : 965869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 965869 -329.88984 -329.88984 -354.75863 7.8849314 -35.476166 -1036.6846 -329.88984 0 965900 -329.89689 -329.89689 -125.44329 -167.37501 -135.98165 -72.97321 -329.89689 0 966000 -329.89728 -329.89728 25.62469 11.329394 32.546688 32.997987 -329.89728 0 966100 -329.89729 -329.89729 -1.5950266 -1.5942743 -0.49558118 -2.6952243 -329.89729 0 966200 -329.89729 -329.89729 0.25918845 0.19674357 0.24445093 0.33637084 -329.89729 0 966300 -329.89729 -329.89729 -0.081029362 -0.10697422 0.069437098 -0.20555097 -329.89729 0 966400 -329.89729 -329.89729 0.017582189 0.017822909 0.028883241 0.006040417 -329.89729 0 966485 -329.89729 -329.89729 0.00060990868 -0.00523843 -0.00090187406 0.0079700302 -329.89729 0 Loop time of 0.534681 on 1 procs for 616 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.889841253 -329.897286107 -329.897286107 Force two-norm initial, final = 1.3302 1.21953e-05 Force max component initial, final = 1.28692 9.89522e-06 Final line search alpha, max atom move = 1 9.89522e-06 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43107 | 0.43107 | 0.43107 | 0.0 | 80.62 Neigh | 0.035857 | 0.035857 | 0.035857 | 0.0 | 6.71 Comm | 0.017015 | 0.017015 | 0.017015 | 0.0 | 3.18 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.0006237 | 0.0006237 | 0.0006237 | 0.0 | 0.12 Other | | 0.05001 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 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 : 966485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 966485 -329.97778 -329.97778 -397.41852 -23.53496 -34.565553 -1134.1551 -329.97778 0 966500 -329.98605 -329.98605 4.3211951 -47.818091 1.344126 59.437551 -329.98605 0 966600 -329.98703 -329.98703 -4.0393547 -0.77079705 -6.761521 -4.5857461 -329.98703 0 966700 -329.98705 -329.98705 -2.3976159 -1.913496 -4.8759505 -0.40340105 -329.98705 0 966800 -329.98705 -329.98705 -0.014219016 -0.064277938 -0.023300908 0.044921799 -329.98705 0 966900 -329.98705 -329.98705 0.16714201 0.14741152 0.19998292 0.15403159 -329.98705 0 967000 -329.98705 -329.98705 -1.0196824e-05 0.00019005869 0.00010220004 -0.0003228492 -329.98705 0 967100 -329.98705 -329.98705 -7.0238769e-07 -2.4631149e-06 4.0732235e-07 -5.1370526e-08 -329.98705 0 967200 -329.98705 -329.98705 7.1515144e-08 1.0220339e-07 1.6821406e-07 -5.5872025e-08 -329.98705 0 967300 -329.98705 -329.98705 -5.0775853e-09 2.9140497e-09 -1.3239534e-08 -4.9072722e-09 -329.98705 0 967305 -329.98705 -329.98705 -7.5317384e-11 8.1582629e-10 3.4630204e-10 -1.3880805e-09 -329.98705 0 Loop time of 0.685714 on 1 procs for 820 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.977775487 -329.987048734 -329.987048734 Force two-norm initial, final = 1.45662 3.49492e-12 Force max component initial, final = 1.40744 1.72283e-12 Final line search alpha, max atom move = 1 1.72283e-12 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56239 | 0.56239 | 0.56239 | 0.0 | 82.02 Neigh | 0.035668 | 0.035668 | 0.035668 | 0.0 | 5.20 Comm | 0.021404 | 0.021404 | 0.021404 | 0.0 | 3.12 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.03 Modify | 0.00084877 | 0.00084877 | 0.00084877 | 0.0 | 0.12 Other | | 0.0652 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 Neighbor list builds = 90 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 967305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 967305 -330.07525 -330.07525 -420.685 -49.580367 -25.790172 -1186.6845 -330.07525 0 967400 -330.08586 -330.08586 -6.638257 -27.639729 -7.9959265 15.720884 -330.08586 0 967500 -330.08594 -330.08594 2.2923093 2.4186699 2.1678041 2.2904539 -330.08594 0 967600 -330.08594 -330.08594 0.36601846 -0.02411239 0.78256985 0.33959791 -330.08594 0 967700 -330.08594 -330.08594 0.012348096 0.036791126 -0.059499184 0.059752347 -330.08594 0 967800 -330.08594 -330.08594 -0.0086742251 0.010166548 -0.012441482 -0.023747742 -330.08594 0 967900 -330.08594 -330.08594 -0.0015023669 -0.00022043092 -0.0071389749 0.0028523053 -330.08594 0 968000 -330.08594 -330.08594 -9.2314065e-05 0.00019332145 -8.1399014e-05 -0.00038886463 -330.08594 0 968100 -330.08594 -330.08594 -1.2870102e-08 -1.9730351e-07 -2.4632093e-07 4.0501413e-07 -330.08594 0 968200 -330.08594 -330.08594 2.9184848e-08 2.8795004e-08 -7.1230126e-09 6.5882554e-08 -330.08594 0 968202 -330.08594 -330.08594 5.6117757e-10 -2.6552364e-10 2.3885433e-09 -4.3948693e-10 -330.08594 0 Loop time of 0.79363 on 1 procs for 897 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 = -330.075246321 -330.085942245 -330.085942245 Force two-norm initial, final = 1.52699 1.2317e-11 Force max component initial, final = 1.47208 2.96187e-12 Final line search alpha, max atom move = 1 2.96187e-12 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6496 | 0.6496 | 0.6496 | 0.0 | 81.85 Neigh | 0.039843 | 0.039843 | 0.039843 | 0.0 | 5.02 Comm | 0.025802 | 0.025802 | 0.025802 | 0.0 | 3.25 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.02 Modify | 0.00091767 | 0.00091767 | 0.00091767 | 0.0 | 0.12 Other | | 0.07728 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 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 : 968202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 968202 -330.17841 -330.17841 -422.18101 -71.074115 -4.6946462 -1190.7743 -330.17841 0 968300 -330.18981 -330.18981 -1.4645949 -2.6629137 -2.9646847 1.2338137 -330.18981 0 968400 -330.18986 -330.18986 -0.14649839 -0.85908663 -0.30536504 0.72495649 -330.18986 0 968500 -330.18986 -330.18986 0.19737524 0.1778223 0.14265601 0.27164741 -330.18986 0 968600 -330.18986 -330.18986 0.13806231 0.12764309 0.13857241 0.14797142 -330.18986 0 968700 -330.18986 -330.18986 -0.00021081587 -0.00045090813 -0.00047668849 0.000295149 -330.18986 0 968800 -330.18986 -330.18986 -1.8735731e-05 -1.5560436e-05 -2.6560901e-05 -1.4085858e-05 -330.18986 0 968885 -330.18986 -330.18986 2.9607414e-07 -5.3186656e-07 -9.7645929e-07 2.3965483e-06 -330.18986 0 Loop time of 0.604376 on 1 procs for 683 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 = -330.178405126 -330.189864128 -330.189864128 Force two-norm initial, final = 1.53583 3.2854e-09 Force max component initial, final = 1.4766 2.9725e-09 Final line search alpha, max atom move = 1 2.9725e-09 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48563 | 0.48563 | 0.48563 | 0.0 | 80.35 Neigh | 0.041596 | 0.041596 | 0.041596 | 0.0 | 6.88 Comm | 0.019249 | 0.019249 | 0.019249 | 0.0 | 3.19 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.02 Modify | 0.00073409 | 0.00073409 | 0.00073409 | 0.0 | 0.12 Other | | 0.05706 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 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 : 968885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 968885 -330.28121 -330.28121 -403.46865 -96.729795 28.25774 -1141.9339 -330.28121 0 968900 -330.2914 -330.2914 -14.062382 -46.317672 -38.141458 42.271985 -330.2914 0 969000 -330.29253 -330.29253 2.4107663 -4.6197942 7.2447304 4.6073628 -330.29253 0 969100 -330.29253 -330.29253 -2.694386 -3.6208664 0.8032588 -5.2655504 -330.29253 0 969200 -330.29253 -330.29253 -1.1680637 0.70838447 -1.4917568 -2.7208189 -330.29253 0 969300 -330.29253 -330.29253 0.1300908 0.14555524 0.18524307 0.059474079 -330.29253 0 969400 -330.29253 -330.29253 0.00026232967 0.00031461573 0.00066811218 -0.0001957389 -330.29253 0 969500 -330.29253 -330.29253 -2.4380757e-05 -1.2612328e-05 -1.996603e-05 -4.0563912e-05 -330.29253 0 969600 -330.29253 -330.29253 5.168249e-07 5.3716137e-07 2.9579486e-07 7.1751847e-07 -330.29253 0 969670 -330.29253 -330.29253 8.7912558e-09 7.4655668e-09 1.0039995e-08 8.8682059e-09 -330.29253 0 Loop time of 0.666201 on 1 procs for 785 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 = -330.281210659 -330.292534822 -330.292534822 Force two-norm initial, final = 1.47805 2.20639e-11 Force max component initial, final = 1.41552 1.24404e-11 Final line search alpha, max atom move = 1 1.24404e-11 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53643 | 0.53643 | 0.53643 | 0.0 | 80.52 Neigh | 0.046618 | 0.046618 | 0.046618 | 0.0 | 7.00 Comm | 0.021142 | 0.021142 | 0.021142 | 0.0 | 3.17 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.02 Modify | 0.00084901 | 0.00084901 | 0.00084901 | 0.0 | 0.13 Other | | 0.06102 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 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 : 969670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969670 -330.37601 -330.37601 -363.74879 -132.60487 67.89102 -1026.5325 -330.37601 0 969700 -330.38558 -330.38558 -37.172941 -54.45394 20.32033 -77.385212 -330.38558 0 969800 -330.38601 -330.38601 3.4923832 0.46071992 7.2863516 2.730078 -330.38601 0 969900 -330.38602 -330.38602 -3.4591447 -1.9081127 -4.371696 -4.0976255 -330.38602 0 970000 -330.38602 -330.38602 -0.23216247 -0.36755319 0.15644101 -0.48537523 -330.38602 0 970100 -330.38602 -330.38602 -0.0016696093 0.0077735299 -0.013859155 0.0010767978 -330.38602 0 970147 -330.38602 -330.38602 0.0054179547 0.010024771 0.0028024131 0.0034266802 -330.38602 0 Loop time of 0.415953 on 1 procs for 477 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.376007215 -330.38601711 -330.38601711 Force two-norm initial, final = 1.33871 1.36376e-05 Force max component initial, final = 1.27205 1.24167e-05 Final line search alpha, max atom move = 1 1.24167e-05 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33563 | 0.33563 | 0.33563 | 0.0 | 80.69 Neigh | 0.027556 | 0.027556 | 0.027556 | 0.0 | 6.62 Comm | 0.013284 | 0.013284 | 0.013284 | 0.0 | 3.19 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.03 Modify | 0.00047731 | 0.00047731 | 0.00047731 | 0.0 | 0.11 Other | | 0.0389 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 74 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 : 970147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970147 -330.45445 -330.45445 -293.401 -169.48308 109.23711 -819.95702 -330.45445 0 970200 -330.46156 -330.46156 1.1611733 -2.797357 4.7770815 1.5037956 -330.46156 0 970300 -330.46171 -330.46171 -0.84298979 0.76563556 -2.7861063 -0.50849865 -330.46171 0 970400 -330.46171 -330.46171 1.1409679 1.0038029 1.1489452 1.2701555 -330.46171 0 970500 -330.46171 -330.46171 0.048033665 1.1593832 -0.78686072 -0.22842149 -330.46171 0 970600 -330.46171 -330.46171 -0.58047556 -0.48487809 -0.75910317 -0.49744543 -330.46171 0 970700 -330.46171 -330.46171 0.050125484 0.036918818 0.024459921 0.088997712 -330.46171 0 970800 -330.46171 -330.46171 -0.0085392637 0.0081536751 0.007660439 -0.041431905 -330.46171 0 970900 -330.46171 -330.46171 -0.00056417211 0.014381827 -0.0096703081 -0.006404035 -330.46171 0 971000 -330.46171 -330.46171 2.9246296e-08 2.5742497e-08 -9.6219365e-09 7.1618328e-08 -330.46171 0 971058 -330.46171 -330.46171 1.1481281e-08 1.7687825e-09 1.5115582e-08 1.7559478e-08 -330.46171 0 Loop time of 0.732134 on 1 procs for 911 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 = -330.454449372 -330.461712958 -330.461712958 Force two-norm initial, final = 1.0899 3.14997e-11 Force max component initial, final = 1.01577 2.1759e-11 Final line search alpha, max atom move = 1 2.1759e-11 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60271 | 0.60271 | 0.60271 | 0.0 | 82.32 Neigh | 0.039066 | 0.039066 | 0.039066 | 0.0 | 5.34 Comm | 0.022796 | 0.022796 | 0.022796 | 0.0 | 3.11 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.00087404 | 0.00087404 | 0.00087404 | 0.0 | 0.12 Other | | 0.06652 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 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 : 971058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 971058 -330.50918 -330.50918 -178.51241 -181.32699 149.96681 -504.17706 -330.50918 0 971100 -330.51237 -330.51237 10.791566 6.2038402 -10.978825 37.149682 -330.51237 0 971200 -330.51251 -330.51251 -0.11817556 -4.2103215 0.040338588 3.8154563 -330.51251 0 971300 -330.51251 -330.51251 -0.61630076 0.14427704 -1.8203265 -0.17285283 -330.51251 0 971400 -330.51251 -330.51251 0.0084089664 0.23588851 -0.33292246 0.12226084 -330.51251 0 971500 -330.51251 -330.51251 0.012392616 0.25269108 -0.27139089 0.055877662 -330.51251 0 971574 -330.51251 -330.51251 -0.0009633685 -0.0009034017 -0.00084324049 -0.0011434633 -330.51251 0 Loop time of 0.473683 on 1 procs for 516 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 = -330.509178123 -330.512514948 -330.512514948 Force two-norm initial, final = 0.71637 2.51328e-06 Force max component initial, final = 0.624419 1.41647e-06 Final line search alpha, max atom move = 1 1.41647e-06 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37708 | 0.37708 | 0.37708 | 0.0 | 79.61 Neigh | 0.034212 | 0.034212 | 0.034212 | 0.0 | 7.22 Comm | 0.015937 | 0.015937 | 0.015937 | 0.0 | 3.36 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00054407 | 0.00054407 | 0.00054407 | 0.0 | 0.11 Other | | 0.0458 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 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 : 971574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 971574 -330.53648 -330.53648 -60.427329 -179.31041 184.83615 -186.80773 -330.53648 0 971600 -330.53701 -330.53701 3.9323017 4.37056 25.77579 -18.349445 -330.53701 0 971700 -330.53706 -330.53706 -10.998258 -21.55196 -8.2231285 -3.2196856 -330.53706 0 971800 -330.53706 -330.53706 -0.15405099 -0.64109438 -1.4988345 1.6777759 -330.53706 0 971900 -330.53706 -330.53706 -1.8840133 -1.5199536 -0.54062112 -3.5914653 -330.53706 0 972000 -330.53706 -330.53706 0.029786142 -0.0060098338 0.012993096 0.082375164 -330.53706 0 972100 -330.53706 -330.53706 0.042182946 0.11281578 0.0053999311 0.0083331235 -330.53706 0 972200 -330.53706 -330.53706 0.011645599 0.019298403 0.0045322614 0.011106134 -330.53706 0 972300 -330.53706 -330.53706 -0.080652527 -0.049930232 -0.21712459 0.025097243 -330.53706 0 972400 -330.53706 -330.53706 -1.4875529e-05 -7.4369534e-05 2.9521508e-06 2.6790797e-05 -330.53706 0 972500 -330.53706 -330.53706 -3.5291005e-08 -6.59285e-07 -1.3884167e-07 6.9225366e-07 -330.53706 0 972552 -330.53706 -330.53706 1.4535597e-07 2.9734188e-07 -1.0557061e-07 2.4429664e-07 -330.53706 0 Loop time of 0.837665 on 1 procs for 978 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 = -330.536475354 -330.537061466 -330.537061466 Force two-norm initial, final = 0.401733 5.11352e-10 Force max component initial, final = 0.23132 3.68242e-10 Final line search alpha, max atom move = 1 3.68242e-10 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68861 | 0.68861 | 0.68861 | 0.0 | 82.21 Neigh | 0.041691 | 0.041691 | 0.041691 | 0.0 | 4.98 Comm | 0.026255 | 0.026255 | 0.026255 | 0.0 | 3.13 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.02 Modify | 0.0010049 | 0.0010049 | 0.0010049 | 0.0 | 0.12 Other | | 0.07991 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 972552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 972552 -330.53852 -330.53852 3.0470815 -202.73147 208.26258 3.6101304 -330.53852 0 972600 -330.53862 -330.53862 1.5869211 0.38842273 1.5563348 2.8160058 -330.53862 0 972700 -330.53862 -330.53862 -0.19548752 -0.24247788 -0.050680399 -0.29330428 -330.53862 0 972800 -330.53862 -330.53862 -0.049477274 -0.037628224 -0.066517669 -0.044285929 -330.53862 0 972900 -330.53862 -330.53862 -0.0069527915 -0.014966466 -0.014814791 0.0089228825 -330.53862 0 973000 -330.53862 -330.53862 -0.00061460402 -0.00080784389 -0.00045680284 -0.00057916532 -330.53862 0 973100 -330.53862 -330.53862 -5.3629341e-07 9.2903955e-07 5.7255741e-07 -3.1104772e-06 -330.53862 0 973142 -330.53862 -330.53862 -1.9113015e-08 8.5830412e-08 3.6214616e-08 -1.7938407e-07 -330.53862 0 Loop time of 0.463431 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 = -330.538519279 -330.538617207 -330.538617207 Force two-norm initial, final = 0.360379 2.76592e-10 Force max component initial, final = 0.257871 2.22114e-10 Final line search alpha, max atom move = 1 2.22114e-10 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40105 | 0.40105 | 0.40105 | 0.0 | 86.54 Neigh | 0.0021753 | 0.0021753 | 0.0021753 | 0.0 | 0.47 Comm | 0.013498 | 0.013498 | 0.013498 | 0.0 | 2.91 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00055504 | 0.00055504 | 0.00055504 | 0.0 | 0.12 Other | | 0.04605 | | | 9.94 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: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 973142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973142 -330.52083 -330.52083 69.903376 -217.61603 235.18673 192.13943 -330.52083 0 973200 -330.52132 -330.52132 -5.6649715 -12.811962 -6.6969319 2.5139795 -330.52132 0 973300 -330.52133 -330.52133 -0.22028943 0.16356928 -0.0060048564 -0.81843271 -330.52133 0 973400 -330.52133 -330.52133 0.032787625 0.17203984 0.11003315 -0.18371012 -330.52133 0 973500 -330.52133 -330.52133 0.0072881892 0.34287614 0.046719185 -0.36773075 -330.52133 0 973600 -330.52133 -330.52133 -0.13403138 -0.17786873 -0.16874781 -0.055477605 -330.52133 0 973700 -330.52133 -330.52133 -0.042516082 -0.023758917 -0.044093702 -0.059695627 -330.52133 0 973800 -330.52133 -330.52133 -0.002481492 -0.00048647938 -0.0020541729 -0.0049038239 -330.52133 0 973900 -330.52133 -330.52133 5.3505013e-05 0.00023077372 0.00022956721 -0.00029982589 -330.52133 0 974000 -330.52133 -330.52133 -2.4187011e-09 -8.4677472e-09 -6.7285075e-09 7.9401514e-09 -330.52133 0 974057 -330.52133 -330.52133 -3.7573423e-09 1.0336286e-09 -5.5032046e-09 -6.802451e-09 -330.52133 0 Loop time of 0.759858 on 1 procs for 915 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.520830832 -330.521326046 -330.521326046 Force two-norm initial, final = 0.468984 1.30483e-11 Force max component initial, final = 0.291209 8.42221e-12 Final line search alpha, max atom move = 1 8.42221e-12 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64804 | 0.64804 | 0.64804 | 0.0 | 85.28 Neigh | 0.013307 | 0.013307 | 0.013307 | 0.0 | 1.75 Comm | 0.022642 | 0.022642 | 0.022642 | 0.0 | 2.98 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.02 Modify | 0.00091386 | 0.00091386 | 0.00091386 | 0.0 | 0.12 Other | | 0.07478 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 34 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 : 974057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 974057 -330.48939 -330.48939 123.0802 -218.39408 247.10571 340.52898 -330.48939 0 974100 -330.49056 -330.49056 -5.4891804 -17.743979 -3.1001471 4.3765854 -330.49056 0 974200 -330.49059 -330.49059 -1.1793172 -2.498609 0.7173875 -1.7567302 -330.49059 0 974300 -330.49059 -330.49059 -0.80315757 0.07154166 -0.82886426 -1.6521501 -330.49059 0 974400 -330.49059 -330.49059 -0.37795794 -0.87044983 -0.3628252 0.099401212 -330.49059 0 974500 -330.49059 -330.49059 -0.16663543 -0.42491143 -0.019995872 -0.054999 -330.49059 0 974600 -330.49059 -330.49059 -0.063067393 -0.1177301 -0.023999582 -0.047472501 -330.49059 0 974700 -330.49059 -330.49059 -0.050561601 -0.05496293 -0.071942848 -0.024779024 -330.49059 0 974800 -330.49059 -330.49059 0.0097932483 0.014863696 -0.0010078932 0.015523943 -330.49059 0 974900 -330.49059 -330.49059 0.00033271454 0.0004486642 0.00018147849 0.00036800093 -330.49059 0 974957 -330.49059 -330.49059 -0.00065447134 -0.00084525159 -0.00046984405 -0.00064831839 -330.49059 0 Loop time of 0.783638 on 1 procs for 900 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 = -330.48939308 -330.490589684 -330.490589684 Force two-norm initial, final = 0.601639 1.57492e-06 Force max component initial, final = 0.421668 1.0471e-06 Final line search alpha, max atom move = 1 1.0471e-06 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65836 | 0.65836 | 0.65836 | 0.0 | 84.01 Neigh | 0.020754 | 0.020754 | 0.020754 | 0.0 | 2.65 Comm | 0.024867 | 0.024867 | 0.024867 | 0.0 | 3.17 Output | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.03 Modify | 0.00094104 | 0.00094104 | 0.00094104 | 0.0 | 0.12 Other | | 0.07852 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 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 : 974957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 974957 -330.45101 -330.45101 141.73746 -205.18474 231.7602 398.63692 -330.45101 0 975000 -330.45247 -330.45247 14.091432 16.817894 5.1437082 20.312694 -330.45247 0 975100 -330.45252 -330.45252 -0.18926362 0.89752095 -0.056491092 -1.4088207 -330.45252 0 975200 -330.45252 -330.45252 0.10282734 -0.25453415 0.23314791 0.32986826 -330.45252 0 975300 -330.45252 -330.45252 0.23293579 -0.052030233 0.32194339 0.42889421 -330.45252 0 975383 -330.45252 -330.45252 -0.0037089292 -0.0041006749 -0.007740008 0.00071389522 -330.45252 0 Loop time of 0.375754 on 1 procs for 426 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 = -330.451007816 -330.452517544 -330.452517544 Force two-norm initial, final = 0.643572 2.24028e-05 Force max component initial, final = 0.493664 9.58433e-06 Final line search alpha, max atom move = 1 9.58433e-06 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30652 | 0.30652 | 0.30652 | 0.0 | 81.57 Neigh | 0.020909 | 0.020909 | 0.020909 | 0.0 | 5.56 Comm | 0.011705 | 0.011705 | 0.011705 | 0.0 | 3.12 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.00047588 | 0.00047588 | 0.00047588 | 0.0 | 0.13 Other | | 0.03607 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14820 ave 14820 max 14820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14820 Ave neighs/atom = 127.759 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 975383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 975383 -330.41131 -330.41131 139.49453 -171.44957 199.73942 390.19374 -330.41131 0 975400 -330.41258 -330.41258 -65.111727 -5.9555457 -102.11178 -87.267858 -330.41258 0 975500 -330.4127 -330.4127 -0.60498995 -1.9953192 0.46227647 -0.28192716 -330.4127 0 975600 -330.4127 -330.4127 -0.012670385 -0.21255565 0.089289515 0.085254979 -330.4127 0 975700 -330.4127 -330.4127 -0.0018000293 -0.0048212632 0.0066966549 -0.0072754796 -330.4127 0 975704 -330.4127 -330.4127 -0.00060165535 0.0023900659 -0.0090888729 0.0048938409 -330.4127 0 Loop time of 0.275291 on 1 procs for 321 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 = -330.411307544 -330.41270163 -330.41270163 Force two-norm initial, final = 0.601942 1.31945e-05 Force max component initial, final = 0.483255 1.12562e-05 Final line search alpha, max atom move = 1 1.12562e-05 Iterations, force evaluations = 321 642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2199 | 0.2199 | 0.2199 | 0.0 | 79.88 Neigh | 0.021372 | 0.021372 | 0.021372 | 0.0 | 7.76 Comm | 0.0087538 | 0.0087538 | 0.0087538 | 0.0 | 3.18 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.03 Modify | 0.00035501 | 0.00035501 | 0.00035501 | 0.0 | 0.13 Other | | 0.02483 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14798 ave 14798 max 14798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14798 Ave neighs/atom = 127.569 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 : 975704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 975704 -330.37483 -330.37483 129.41228 -110.92703 159.90317 339.26069 -330.37483 0 975800 -330.37587 -330.37587 -2.2971927 -11.536057 -2.1054938 6.7499726 -330.37587 0 975900 -330.37588 -330.37588 -0.9205208 -2.1459347 -0.54214332 -0.073484435 -330.37588 0 976000 -330.37588 -330.37588 -0.10707697 -0.013858565 -0.23096076 -0.076411588 -330.37588 0 976100 -330.37588 -330.37588 -0.018208285 0.075252867 -0.010949227 -0.11892849 -330.37588 0 976200 -330.37588 -330.37588 -0.00098210505 0.0013685901 -0.001576227 -0.0027386783 -330.37588 0 976248 -330.37588 -330.37588 -0.00016292802 0.0011744649 -0.0011738622 -0.00048938682 -330.37588 0 Loop time of 0.443362 on 1 procs for 544 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.374832902 -330.375877056 -330.375877056 Force two-norm initial, final = 0.501933 3.5783e-06 Force max component initial, final = 0.420215 1.45508e-06 Final line search alpha, max atom move = 1 1.45508e-06 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37229 | 0.37229 | 0.37229 | 0.0 | 83.97 Neigh | 0.014033 | 0.014033 | 0.014033 | 0.0 | 3.17 Comm | 0.013544 | 0.013544 | 0.013544 | 0.0 | 3.05 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00052691 | 0.00052691 | 0.00052691 | 0.0 | 0.12 Other | | 0.04287 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 976248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 976248 -330.34535 -330.34535 113.93798 -34.270957 116.05817 260.02674 -330.34535 0 976300 -330.34597 -330.34597 -8.6554831 -19.707408 -8.1248866 1.8658454 -330.34597 0 976400 -330.34598 -330.34598 -0.105049 -0.33385532 -0.3883471 0.40705543 -330.34598 0 976500 -330.34598 -330.34598 0.037122897 0.082386533 -0.025994368 0.054976527 -330.34598 0 976600 -330.34598 -330.34598 -0.03825351 -0.15318203 -0.038914115 0.077335615 -330.34598 0 976700 -330.34598 -330.34598 1.0555989e-06 -2.4203077e-05 -2.4537708e-05 5.1907582e-05 -330.34598 0 976800 -330.34598 -330.34598 1.7617743e-07 -6.5575459e-07 1.0213558e-07 1.0821513e-06 -330.34598 0 976841 -330.34598 -330.34598 3.3376242e-08 3.2770648e-08 2.2360197e-08 4.4997882e-08 -330.34598 0 Loop time of 0.5003 on 1 procs for 593 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 = -330.345353468 -330.345981989 -330.345981989 Force two-norm initial, final = 0.369848 1.00041e-10 Force max component initial, final = 0.322104 5.57385e-11 Final line search alpha, max atom move = 1 5.57385e-11 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41789 | 0.41789 | 0.41789 | 0.0 | 83.53 Neigh | 0.017205 | 0.017205 | 0.017205 | 0.0 | 3.44 Comm | 0.015364 | 0.015364 | 0.015364 | 0.0 | 3.07 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00065351 | 0.00065351 | 0.00065351 | 0.0 | 0.13 Other | | 0.04908 | | | 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: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 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 : 976841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 976841 -330.32562 -330.32562 79.83574 16.240777 67.520959 155.74548 -330.32562 0 976900 -330.32587 -330.32587 -0.90382562 -2.8064796 -5.5042725 5.5992753 -330.32587 0 977000 -330.32587 -330.32587 0.09486512 0.29798592 -0.29288379 0.27949323 -330.32587 0 977100 -330.32587 -330.32587 0.086786308 0.15868578 0.066103244 0.035569904 -330.32587 0 977200 -330.32587 -330.32587 -0.018657585 0.4873703 -0.47889746 -0.064445584 -330.32587 0 977300 -330.32587 -330.32587 -0.04095896 -0.037972573 -0.041852426 -0.043051881 -330.32587 0 977400 -330.32587 -330.32587 -0.0001179502 -0.00017272496 -0.00010097188 -8.0153769e-05 -330.32587 0 977500 -330.32587 -330.32587 -5.1428088e-08 2.4125839e-07 -6.1373063e-07 2.1818798e-07 -330.32587 0 977525 -330.32587 -330.32587 3.8203121e-08 -1.1792168e-08 3.1894197e-08 9.4507336e-08 -330.32587 0 Loop time of 0.534602 on 1 procs for 684 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 = -330.325618711 -330.325871285 -330.325871285 Force two-norm initial, final = 0.22126 4.89498e-10 Force max component initial, final = 0.192944 1.26498e-10 Final line search alpha, max atom move = 1 1.26498e-10 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45275 | 0.45275 | 0.45275 | 0.0 | 84.69 Neigh | 0.013924 | 0.013924 | 0.013924 | 0.0 | 2.60 Comm | 0.015874 | 0.015874 | 0.015874 | 0.0 | 2.97 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.02 Modify | 0.00065613 | 0.00065613 | 0.00065613 | 0.0 | 0.12 Other | | 0.05127 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 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 : 977525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 977525 -330.31693 -330.31693 17.812399 9.2389566 14.017494 30.180746 -330.31693 0 977600 -330.31696 -330.31696 -0.7042726 -1.579346 0.075541308 -0.60901312 -330.31696 0 977700 -330.31696 -330.31696 -0.87795616 -0.37391648 -1.8598782 -0.40007379 -330.31696 0 977800 -330.31696 -330.31696 -0.27910875 -0.24752135 -0.56981392 -0.019990976 -330.31696 0 977900 -330.31696 -330.31696 -0.0036187421 0.011935296 -0.02495819 0.0021666678 -330.31696 0 978000 -330.31696 -330.31696 -0.03649188 -0.026292806 -0.016324724 -0.066858111 -330.31696 0 978048 -330.31696 -330.31696 0.0059385254 0.0062020145 0.00705594 0.0045576216 -330.31696 0 Loop time of 0.408 on 1 procs for 523 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.316933394 -330.316963981 -330.316963981 Force two-norm initial, final = 0.0488963 1.37431e-05 Force max component initial, final = 0.0373916 8.74193e-06 Final line search alpha, max atom move = 1 8.74193e-06 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34925 | 0.34925 | 0.34925 | 0.0 | 85.60 Neigh | 0.0064394 | 0.0064394 | 0.0064394 | 0.0 | 1.58 Comm | 0.012182 | 0.012182 | 0.012182 | 0.0 | 2.99 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00050569 | 0.00050569 | 0.00050569 | 0.0 | 0.12 Other | | 0.03953 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 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 : 978048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978048 -330.31955 -330.31955 -56.403761 -26.691795 -40.751394 -101.76809 -330.31955 0 978100 -330.31962 -330.31962 1.2217729 -1.4980729 4.2304315 0.93296009 -330.31962 0 978200 -330.31962 -330.31962 0.6982691 0.24224295 1.2141546 0.63840974 -330.31962 0 978300 -330.31962 -330.31962 0.081836051 0.03848574 0.14078347 0.066238943 -330.31962 0 978400 -330.31962 -330.31962 0.0059930156 -0.12178467 0.19977883 -0.060015119 -330.31962 0 978500 -330.31962 -330.31962 0.0039817998 0.0032789494 0.0077684503 0.00089799968 -330.31962 0 978600 -330.31962 -330.31962 5.1248563e-05 -0.00012148924 4.3492791e-05 0.00023174214 -330.31962 0 978646 -330.31962 -330.31962 4.3764195e-05 3.3963682e-05 5.3974204e-05 4.33547e-05 -330.31962 0 Loop time of 0.495789 on 1 procs for 598 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.31954942 -330.319623632 -330.319623632 Force two-norm initial, final = 0.143224 9.81406e-08 Force max component initial, final = 0.126085 6.6867e-08 Final line search alpha, max atom move = 1 6.6867e-08 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41918 | 0.41918 | 0.41918 | 0.0 | 84.55 Neigh | 0.011784 | 0.011784 | 0.011784 | 0.0 | 2.38 Comm | 0.0149 | 0.0149 | 0.0149 | 0.0 | 3.01 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.02 Modify | 0.0006063 | 0.0006063 | 0.0006063 | 0.0 | 0.12 Other | | 0.0492 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 978646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978646 -330.33322 -330.33322 -115.26424 -32.373344 -91.740275 -221.67909 -330.33322 0 978700 -330.33358 -330.33358 -0.024150626 -4.2382892 2.3357265 1.8301109 -330.33358 0 978800 -330.33359 -330.33359 0.28224597 0.21372669 0.19256993 0.4404413 -330.33359 0 978900 -330.33359 -330.33359 0.2581735 0.4908502 0.27674772 0.0069225735 -330.33359 0 979000 -330.33359 -330.33359 -0.63518842 -0.79378206 -0.62657169 -0.48521152 -330.33359 0 979100 -330.33359 -330.33359 0.045537546 0.32796719 -0.14173021 -0.049624346 -330.33359 0 979200 -330.33359 -330.33359 0.0089775479 0.033621215 -0.019296514 0.012607943 -330.33359 0 979300 -330.33359 -330.33359 0.0019732256 0.0071444754 -0.0010418597 -0.00018293887 -330.33359 0 979398 -330.33359 -330.33359 0.026383561 0.030760002 0.011110431 0.037280251 -330.33359 0 Loop time of 0.602256 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 = -330.333216063 -330.333587694 -330.333587694 Force two-norm initial, final = 0.308471 6.16377e-05 Force max component initial, final = 0.274634 4.6186e-05 Final line search alpha, max atom move = 1 4.6186e-05 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51381 | 0.51381 | 0.51381 | 0.0 | 85.31 Neigh | 0.010468 | 0.010468 | 0.010468 | 0.0 | 1.74 Comm | 0.017923 | 0.017923 | 0.017923 | 0.0 | 2.98 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00075197 | 0.00075197 | 0.00075197 | 0.0 | 0.12 Other | | 0.05917 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 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 : 979398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979398 -330.35676 -330.35676 -146.93219 15.909895 -136.44042 -320.26604 -330.35676 0 979400 -330.35683 -330.35683 -23.444356 -43.958775 -40.573889 14.199597 -330.35683 0 979500 -330.35757 -330.35757 -8.0809919 -9.8343515 -17.16328 2.754656 -330.35757 0 979600 -330.35757 -330.35757 -0.45388863 -0.8033687 -0.26096235 -0.29733484 -330.35757 0 979700 -330.35757 -330.35757 -0.3562245 -0.30044629 -0.74600151 -0.022225697 -330.35757 0 979800 -330.35757 -330.35757 -0.078991993 -0.0057574515 -0.46735264 0.23613411 -330.35757 0 979900 -330.35757 -330.35757 0.004774622 -0.005735551 0.017493554 0.0025658631 -330.35757 0 980000 -330.35757 -330.35757 0.00016798097 0.00075351979 -0.0074679273 0.0072183505 -330.35757 0 980100 -330.35757 -330.35757 -0.0027513483 -0.004284003 -0.0048729174 0.00090287548 -330.35757 0 980200 -330.35757 -330.35757 5.2647722e-08 1.0219519e-07 7.1579141e-08 -1.583116e-08 -330.35757 0 980265 -330.35757 -330.35757 -8.5832242e-09 -8.0317345e-09 -6.0321341e-09 -1.1685804e-08 -330.35757 0 Loop time of 0.649744 on 1 procs for 867 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 = -330.356763127 -330.357573099 -330.357573099 Force two-norm initial, final = 0.444518 2.1644e-11 Force max component initial, final = 0.396732 1.44766e-11 Final line search alpha, max atom move = 1 1.44766e-11 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5458 | 0.5458 | 0.5458 | 0.0 | 84.00 Neigh | 0.023695 | 0.023695 | 0.023695 | 0.0 | 3.65 Comm | 0.019619 | 0.019619 | 0.019619 | 0.0 | 3.02 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.03 Modify | 0.00078726 | 0.00078726 | 0.00078726 | 0.0 | 0.12 Other | | 0.05967 | | | 9.18 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: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 980265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980265 -330.38775 -330.38775 -163.58652 84.928683 -176.40116 -399.28708 -330.38775 0 980300 -330.38895 -330.38895 -6.8237636 -11.91973 -8.0969072 -0.45465335 -330.38895 0 980400 -330.38905 -330.38905 1.8294551 2.408418 5.1773024 -2.0973551 -330.38905 0 980500 -330.38905 -330.38905 -0.047903799 0.09413907 -0.14169581 -0.09615466 -330.38905 0 980600 -330.38905 -330.38905 0.05372219 -0.03210384 0.065737345 0.12753307 -330.38905 0 980700 -330.38905 -330.38905 -0.0042558142 0.067308885 -0.034698424 -0.045377903 -330.38905 0 980800 -330.38905 -330.38905 -0.0016521275 -0.0018929277 -0.002203367 -0.00086008797 -330.38905 0 980900 -330.38905 -330.38905 -0.00053725605 -0.0012113936 -5.4447632e-05 -0.00034592695 -330.38905 0 980932 -330.38905 -330.38905 -0.0010388412 -0.00065590577 -0.0013673567 -0.0010932611 -330.38905 0 Loop time of 0.51677 on 1 procs for 667 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 = -330.387751816 -330.389053365 -330.389053365 Force two-norm initial, final = 0.566334 2.31988e-06 Force max component initial, final = 0.494559 1.69349e-06 Final line search alpha, max atom move = 1 1.69349e-06 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42603 | 0.42603 | 0.42603 | 0.0 | 82.44 Neigh | 0.025924 | 0.025924 | 0.025924 | 0.0 | 5.02 Comm | 0.016057 | 0.016057 | 0.016057 | 0.0 | 3.11 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00060415 | 0.00060415 | 0.00060415 | 0.0 | 0.12 Other | | 0.04804 | | | 9.30 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: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 980932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980932 -330.4229 -330.4229 -177.24404 136.97018 -213.01302 -455.68928 -330.4229 0 981000 -330.42462 -330.42462 -9.558881 -14.069268 -10.803114 -3.8042609 -330.42462 0 981100 -330.42465 -330.42465 -0.27241373 -0.071347187 -0.77790223 0.032008243 -330.42465 0 981200 -330.42465 -330.42465 -0.75008164 -1.0498474 -0.52463374 -0.67576376 -330.42465 0 981300 -330.42465 -330.42465 0.0033769225 -0.0015564265 0.013170318 -0.0014831244 -330.42465 0 981400 -330.42465 -330.42465 -0.0021186544 -0.0016703524 -0.002257447 -0.0024281638 -330.42465 0 981500 -330.42465 -330.42465 0.00020011962 0.00088032215 1.8081841e-05 -0.00029804513 -330.42465 0 981600 -330.42465 -330.42465 2.5608571e-06 2.0618237e-06 1.119667e-06 4.5010806e-06 -330.42465 0 981700 -330.42465 -330.42465 -6.802387e-10 -9.1022922e-09 2.9996082e-08 -2.2934506e-08 -330.42465 0 981737 -330.42465 -330.42465 1.8902064e-08 1.0979601e-08 1.8147347e-08 2.7579244e-08 -330.42465 0 Loop time of 0.636649 on 1 procs for 805 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.422901507 -330.424652697 -330.424652697 Force two-norm initial, final = 0.662486 4.39992e-11 Force max component initial, final = 0.564341 3.416e-11 Final line search alpha, max atom move = 1 3.416e-11 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5233 | 0.5233 | 0.5233 | 0.0 | 82.20 Neigh | 0.032703 | 0.032703 | 0.032703 | 0.0 | 5.14 Comm | 0.02005 | 0.02005 | 0.02005 | 0.0 | 3.15 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.02 Modify | 0.00076294 | 0.00076294 | 0.00076294 | 0.0 | 0.12 Other | | 0.05969 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14789 ave 14789 max 14789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14789 Ave neighs/atom = 127.491 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 : 981737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 981737 -330.45821 -330.45821 -181.26785 168.57314 -243.45457 -468.92213 -330.45821 0 981800 -330.46007 -330.46007 -3.5563778 -17.756174 -1.3868677 8.4739083 -330.46007 0 981900 -330.46015 -330.46015 -1.198034 -0.33008315 -2.1500981 -1.1139207 -330.46015 0 982000 -330.46015 -330.46015 -0.10431097 -0.053607558 -0.09471868 -0.16460668 -330.46015 0 982100 -330.46015 -330.46015 -0.00070012995 -0.0033481173 -0.0032285426 0.0044762701 -330.46015 0 982200 -330.46015 -330.46015 -1.3075139e-05 7.2884297e-05 -2.9030335e-05 -8.307938e-05 -330.46015 0 982300 -330.46015 -330.46015 1.0847007e-07 -9.0631135e-07 8.1681987e-07 4.1490167e-07 -330.46015 0 982400 -330.46015 -330.46015 -2.9317769e-08 8.5271019e-08 -8.9632391e-08 -8.3591933e-08 -330.46015 0 982452 -330.46015 -330.46015 -1.4314961e-08 2.196698e-08 -6.0082758e-08 -4.829105e-09 -330.46015 0 Loop time of 0.560625 on 1 procs for 715 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.458205148 -330.460147065 -330.460147065 Force two-norm initial, final = 0.703217 7.96146e-11 Force max component initial, final = 0.580641 7.43965e-11 Final line search alpha, max atom move = 1 7.43965e-11 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45538 | 0.45538 | 0.45538 | 0.0 | 81.23 Neigh | 0.035482 | 0.035482 | 0.035482 | 0.0 | 6.33 Comm | 0.017537 | 0.017537 | 0.017537 | 0.0 | 3.13 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.02 Modify | 0.00061631 | 0.00061631 | 0.00061631 | 0.0 | 0.11 Other | | 0.05148 | | | 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: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 94 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 982452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 982452 -330.48826 -330.48826 -157.91981 192.10161 -260.78303 -405.07801 -330.48826 0 982500 -330.48976 -330.48976 11.650372 9.5793981 13.041099 12.330619 -330.48976 0 982600 -330.48985 -330.48985 -0.79116152 0.64335407 0.84266109 -3.8594997 -330.48985 0 982700 -330.48985 -330.48985 1.0139253 0.56532299 0.94744491 1.5290081 -330.48985 0 982800 -330.48985 -330.48985 0.14653469 0.12430161 0.053389464 0.26191301 -330.48985 0 982900 -330.48985 -330.48985 0.16469011 0.27927705 0.11073525 0.10405804 -330.48985 0 983000 -330.48985 -330.48985 0.14406408 0.16202013 0.19952825 0.07064387 -330.48985 0 983100 -330.48985 -330.48985 0.10569579 0.10293234 0.1534987 0.060656334 -330.48985 0 983200 -330.48985 -330.48985 -0.031290376 -0.14294685 0.0064546379 0.042621082 -330.48985 0 983300 -330.48985 -330.48985 0.055866211 0.070040658 0.047252485 0.05030549 -330.48985 0 983332 -330.48985 -330.48985 0.00051340406 -0.0017746506 -0.00017464735 0.0034895101 -330.48985 0 Loop time of 0.654309 on 1 procs for 880 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.488258232 -330.489848533 -330.489848533 Force two-norm initial, final = 0.655489 4.93143e-06 Force max component initial, final = 0.501506 4.32085e-06 Final line search alpha, max atom move = 1 4.32085e-06 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54458 | 0.54458 | 0.54458 | 0.0 | 83.23 Neigh | 0.027976 | 0.027976 | 0.027976 | 0.0 | 4.28 Comm | 0.02012 | 0.02012 | 0.02012 | 0.0 | 3.08 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00080776 | 0.00080776 | 0.00080776 | 0.0 | 0.12 Other | | 0.06066 | | | 9.27 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: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 983332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 983332 -330.50588 -330.50588 -92.823033 214.25899 -256.63304 -236.09505 -330.50588 0 983400 -330.50656 -330.50656 1.1910763 -8.03945 2.3992896 9.2133892 -330.50656 0 983500 -330.50658 -330.50658 -0.50026798 5.3603689 -5.9856572 -0.87551565 -330.50658 0 983600 -330.50658 -330.50658 -0.24683026 0.11495014 -0.041452938 -0.81398799 -330.50658 0 983700 -330.50658 -330.50658 -0.13092301 0.29455358 -0.46770303 -0.21961957 -330.50658 0 983800 -330.50658 -330.50658 0.055172579 0.10196629 0.078006128 -0.014454676 -330.50658 0 983900 -330.50658 -330.50658 7.063101e-06 0.00033304242 -0.010167958 0.0098561047 -330.50658 0 984000 -330.50658 -330.50658 -0.010148976 -0.011900024 -0.0087986466 -0.0097482587 -330.50658 0 984100 -330.50658 -330.50658 0.00012212306 -0.00018817692 0.00044738363 0.00010716246 -330.50658 0 984200 -330.50658 -330.50658 2.8278348e-09 -2.2150703e-08 2.450676e-08 6.1274469e-09 -330.50658 0 984300 -330.50658 -330.50658 -2.7740524e-09 -1.037642e-08 1.1514898e-09 9.0277265e-10 -330.50658 0 984355 -330.50658 -330.50658 -2.7836415e-09 2.2566345e-09 -3.9144665e-10 -1.0216112e-08 -330.50658 0 Loop time of 0.799202 on 1 procs for 1023 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.505877771 -330.506583225 -330.506583225 Force two-norm initial, final = 0.513157 1.41476e-11 Force max component initial, final = 0.317678 1.26474e-11 Final line search alpha, max atom move = 1 1.26474e-11 Iterations, force evaluations = 1023 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65643 | 0.65643 | 0.65643 | 0.0 | 82.14 Neigh | 0.040956 | 0.040956 | 0.040956 | 0.0 | 5.12 Comm | 0.02506 | 0.02506 | 0.02506 | 0.0 | 3.14 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.02 Modify | 0.00092769 | 0.00092769 | 0.00092769 | 0.0 | 0.12 Other | | 0.07564 | | | 9.46 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: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 104 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 984355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 984355 -330.50353 -330.50353 6.8863763 230.91623 -231.20935 20.952244 -330.50353 0 984400 -330.50369 -330.50369 3.5088834 4.0303546 4.7556458 1.7406499 -330.50369 0 984500 -330.5037 -330.5037 -0.74986861 -0.58463235 -1.3050273 -0.35994616 -330.5037 0 984600 -330.5037 -330.5037 -0.16630774 -0.13702076 -0.19036476 -0.1715377 -330.5037 0 984700 -330.5037 -330.5037 0.019273386 0.026529298 0.0091956215 0.022095237 -330.5037 0 984800 -330.5037 -330.5037 -3.593245e-07 -1.2644812e-06 -9.2327875e-07 1.1097864e-06 -330.5037 0 984900 -330.5037 -330.5037 -1.2725622e-09 7.1577417e-11 5.2900465e-10 -4.4182685e-09 -330.5037 0 984935 -330.5037 -330.5037 -2.7701189e-08 -5.5704216e-08 -2.5575898e-08 -1.8234526e-09 -330.5037 0 Loop time of 0.410328 on 1 procs for 580 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.503534386 -330.503699908 -330.503699908 Force two-norm initial, final = 0.406164 7.6116e-11 Force max component initial, final = 0.286181 6.89269e-11 Final line search alpha, max atom move = 1 6.89269e-11 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34956 | 0.34956 | 0.34956 | 0.0 | 85.19 Neigh | 0.0092773 | 0.0092773 | 0.0092773 | 0.0 | 2.26 Comm | 0.012274 | 0.012274 | 0.012274 | 0.0 | 2.99 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.02 Modify | 0.0004859 | 0.0004859 | 0.0004859 | 0.0 | 0.12 Other | | 0.03864 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 984935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 984935 -330.47503 -330.47503 168.18991 281.05921 -200.4804 423.99092 -330.47503 0 985000 -330.47669 -330.47669 9.5185802 5.240307 9.1389558 14.176478 -330.47669 0 985100 -330.47673 -330.47673 -1.4036502 -4.6756211 -2.0863 2.5509706 -330.47673 0 985200 -330.47673 -330.47673 0.43383851 0.72795468 0.3998476 0.17371323 -330.47673 0 985300 -330.47673 -330.47673 -0.15549095 -0.056234137 -0.07403931 -0.3361994 -330.47673 0 985400 -330.47673 -330.47673 0.018234295 0.015518176 0.016333737 0.022850971 -330.47673 0 985500 -330.47673 -330.47673 0.00056068529 -0.0034547858 -0.00093108818 0.0060679298 -330.47673 0 985554 -330.47673 -330.47673 0.0015041783 0.00036087833 0.0022930726 0.0018585838 -330.47673 0 Loop time of 0.537209 on 1 procs for 619 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.475028364 -330.476732494 -330.476732494 Force two-norm initial, final = 0.693226 3.88039e-06 Force max component initial, final = 0.5248 2.83966e-06 Final line search alpha, max atom move = 1 2.83966e-06 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4238 | 0.4238 | 0.4238 | 0.0 | 78.89 Neigh | 0.044538 | 0.044538 | 0.044538 | 0.0 | 8.29 Comm | 0.017782 | 0.017782 | 0.017782 | 0.0 | 3.31 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.02 Modify | 0.00066352 | 0.00066352 | 0.00066352 | 0.0 | 0.12 Other | | 0.0503 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 985554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 985554 -330.41636 -330.41636 379.50682 339.90346 -161.56125 960.17825 -330.41636 0 985600 -330.42301 -330.42301 -4.4763817 -21.422838 0.8166607 7.1770324 -330.42301 0 985700 -330.42319 -330.42319 -14.445543 -14.968671 -20.881783 -7.4861765 -330.42319 0 985800 -330.4232 -330.4232 -1.0079413 -1.6794833 0.30602556 -1.6503663 -330.4232 0 985900 -330.4232 -330.4232 -0.5779858 -0.61336535 -1.1550266 0.034434578 -330.4232 0 986000 -330.4232 -330.4232 -0.053349037 -0.036488713 -0.031977592 -0.091580806 -330.4232 0 986100 -330.4232 -330.4232 -0.0024244579 0.025023726 -0.03388952 0.0015924196 -330.4232 0 986200 -330.4232 -330.4232 -0.0016466438 -0.0022284642 -0.00091753191 -0.0017939355 -330.4232 0 986300 -330.4232 -330.4232 -6.7641528e-09 8.9122977e-07 1.154843e-06 -2.0663652e-06 -330.4232 0 986374 -330.4232 -330.4232 -1.9286182e-08 -1.2054551e-08 -2.6051935e-08 -1.9752061e-08 -330.4232 0 Loop time of 0.908861 on 1 procs for 820 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 = -330.416362389 -330.423203644 -330.423203644 Force two-norm initial, final = 1.31921 7.82322e-11 Force max component initial, final = 1.18863 3.22699e-11 Final line search alpha, max atom move = 1 3.22699e-11 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7412 | 0.7412 | 0.7412 | 0.0 | 81.55 Neigh | 0.063665 | 0.063665 | 0.063665 | 0.0 | 7.00 Comm | 0.044759 | 0.044759 | 0.044759 | 0.0 | 4.92 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00075269 | 0.00075269 | 0.00075269 | 0.0 | 0.08 Other | | 0.05834 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14793 ave 14793 max 14793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14793 Ave neighs/atom = 127.526 Neighbor list builds = 101 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 986374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986374 -330.33579 -330.33579 486.47294 294.7164 -115.38682 1280.0892 -330.33579 0 986400 -330.34641 -330.34641 -37.221683 -49.93533 -18.366565 -43.363155 -330.34641 0 986500 -330.34706 -330.34706 4.5796786 5.7716202 1.6104814 6.3569342 -330.34706 0 986600 -330.34706 -330.34706 0.26831352 -1.3096851 0.77408609 1.3405395 -330.34706 0 986700 -330.34707 -330.34707 -0.04190478 0.066373528 -0.19315849 0.0010706221 -330.34707 0 986800 -330.34707 -330.34707 0.16647455 0.19260736 0.08264765 0.22416864 -330.34707 0 986859 -330.34707 -330.34707 -0.013785995 -0.013291378 -0.0054297441 -0.022636863 -330.34707 0 Loop time of 0.379555 on 1 procs for 485 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.335787105 -330.347065346 -330.347065346 Force two-norm initial, final = 1.69225 3.33714e-05 Force max component initial, final = 1.58509 2.80211e-05 Final line search alpha, max atom move = 1 2.80211e-05 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29792 | 0.29792 | 0.29792 | 0.0 | 78.49 Neigh | 0.034332 | 0.034332 | 0.034332 | 0.0 | 9.05 Comm | 0.012538 | 0.012538 | 0.012538 | 0.0 | 3.30 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.02 Modify | 0.00043583 | 0.00043583 | 0.00043583 | 0.0 | 0.11 Other | | 0.03425 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 Neighbor list builds = 89 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 986859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986859 -330.24247 -330.24247 524.3806 212.27486 -69.848095 1430.715 -330.24247 0 986900 -330.2556 -330.2556 29.62994 77.942184 -1.607803 12.55544 -330.2556 0 987000 -330.256 -330.256 1.1271561 4.2023422 1.3845464 -2.2054205 -330.256 0 987100 -330.25602 -330.25602 -0.054470662 -0.20547694 -0.082934667 0.12499962 -330.25602 0 987200 -330.25602 -330.25602 -0.092809058 -0.10877886 -0.067737113 -0.1019112 -330.25602 0 987300 -330.25602 -330.25602 -0.0043014288 0.18085853 -0.08163533 -0.11212748 -330.25602 0 987400 -330.25602 -330.25602 0.009180709 0.017217206 0.0067074065 0.0036175144 -330.25602 0 987500 -330.25602 -330.25602 -0.0021668639 -0.0015081874 -0.0022677785 -0.0027246259 -330.25602 0 987600 -330.25602 -330.25602 -4.6117203e-05 -4.475106e-05 -4.4176869e-05 -4.9423679e-05 -330.25602 0 987700 -330.25602 -330.25602 -1.1358062e-07 -6.4729581e-08 -8.825684e-08 -1.8775545e-07 -330.25602 0 987738 -330.25602 -330.25602 -5.1806347e-09 -5.4976718e-09 -4.209939e-10 -9.6232384e-09 -330.25602 0 Loop time of 0.645059 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 = -330.242470627 -330.256023193 -330.256023193 Force two-norm initial, final = 1.86156 1.47311e-11 Force max component initial, final = 1.7722 1.19162e-11 Final line search alpha, max atom move = 1 1.19162e-11 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53181 | 0.53181 | 0.53181 | 0.0 | 82.44 Neigh | 0.032474 | 0.032474 | 0.032474 | 0.0 | 5.03 Comm | 0.0203 | 0.0203 | 0.0203 | 0.0 | 3.15 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.0008707 | 0.0008707 | 0.0008707 | 0.0 | 0.13 Other | | 0.05945 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 96 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 987738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 987738 -330.14386 -330.14386 534.07242 141.0837 -27.116214 1488.2498 -330.14386 0 987800 -330.15786 -330.15786 -8.858313 17.500405 -13.132387 -30.942958 -330.15786 0 987900 -330.15804 -330.15804 0.32185289 -0.068270021 -0.19593592 1.2297646 -330.15804 0 988000 -330.15804 -330.15804 -0.86212744 -1.871281 -0.90413051 0.18902916 -330.15804 0 988100 -330.15804 -330.15804 -3.5489304 -1.7575545 -3.8070053 -5.0822314 -330.15804 0 988200 -330.15804 -330.15804 -0.11566167 -0.22986394 0.026628613 -0.14374968 -330.15804 0 988300 -330.15804 -330.15804 -0.13931449 -0.1621204 -0.22708448 -0.028738593 -330.15804 0 988400 -330.15804 -330.15804 -0.015402471 0.047942713 -0.016304917 -0.077845207 -330.15804 0 988500 -330.15804 -330.15804 -0.001783961 -0.024260701 0.010651811 0.0082570073 -330.15804 0 988600 -330.15804 -330.15804 9.6222806e-06 0.00047276624 -0.00066200165 0.00021810225 -330.15804 0 988700 -330.15804 -330.15804 4.8491637e-05 2.4583639e-05 6.4935401e-05 5.5955869e-05 -330.15804 0 988800 -330.15804 -330.15804 -1.9150388e-08 -7.5497731e-08 3.7513179e-08 -1.9466611e-08 -330.15804 0 988859 -330.15804 -330.15804 4.9086215e-08 9.4301727e-08 4.248601e-08 1.0470909e-08 -330.15804 0 Loop time of 0.845439 on 1 procs for 1121 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.143855716 -330.158043619 -330.158043619 Force two-norm initial, final = 1.92304 1.4642e-10 Force max component initial, final = 1.84413 1.16924e-10 Final line search alpha, max atom move = 1 1.16924e-10 Iterations, force evaluations = 1121 2242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68602 | 0.68602 | 0.68602 | 0.0 | 81.14 Neigh | 0.052656 | 0.052656 | 0.052656 | 0.0 | 6.23 Comm | 0.027626 | 0.027626 | 0.027626 | 0.0 | 3.27 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.02 Modify | 0.00103 | 0.00103 | 0.00103 | 0.0 | 0.12 Other | | 0.07791 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 134 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 : 988859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988859 -330.04657 -330.04657 528.18909 92.537807 8.4637624 1483.5657 -330.04657 0 988900 -330.05971 -330.05971 -8.8191649 -5.3015157 -6.8941464 -14.261833 -330.05971 0 989000 -330.06019 -330.06019 5.9575751 3.063925 4.5462988 10.262501 -330.06019 0 989100 -330.06019 -330.06019 -0.90111283 -0.62559309 -5.3649725 3.2872271 -330.06019 0 989200 -330.06019 -330.06019 -0.039642057 0.020357092 -0.034982574 -0.10430069 -330.06019 0 989300 -330.06019 -330.06019 -6.8633076e-05 0.00038923519 -9.0039788e-06 -0.00058613044 -330.06019 0 989400 -330.06019 -330.06019 -0.0001665517 -0.00021968877 -0.00010146125 -0.00017850509 -330.06019 0 989500 -330.06019 -330.06019 -2.9560709e-05 -3.1687469e-05 -2.6083898e-05 -3.091076e-05 -330.06019 0 989600 -330.06019 -330.06019 -2.1407622e-08 1.0263524e-07 -3.6672715e-08 -1.3018539e-07 -330.06019 0 989685 -330.06019 -330.06019 1.7421642e-08 2.6883084e-08 8.8883283e-09 1.6493512e-08 -330.06019 0 Loop time of 0.6363 on 1 procs for 826 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.046571493 -330.060194496 -330.060194496 Force two-norm initial, final = 1.91117 4.95436e-11 Force max component initial, final = 1.83904 3.33453e-11 Final line search alpha, max atom move = 1 3.33453e-11 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52793 | 0.52793 | 0.52793 | 0.0 | 82.97 Neigh | 0.02663 | 0.02663 | 0.02663 | 0.0 | 4.19 Comm | 0.01994 | 0.01994 | 0.01994 | 0.0 | 3.13 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.02 Modify | 0.00076151 | 0.00076151 | 0.00076151 | 0.0 | 0.12 Other | | 0.0609 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 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 : 989685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 989685 -329.95561 -329.95561 503.3892 55.757349 30.939936 1423.4703 -329.95561 0 989700 -329.96676 -329.96676 -12.490438 -7.9535742 2.5109133 -32.028654 -329.96676 0 989800 -329.96771 -329.96771 -2.0241024 7.7574975 6.046105 -19.87591 -329.96771 0 989900 -329.96774 -329.96774 0.54006878 0.96324843 0.3889311 0.26802681 -329.96774 0 990000 -329.96775 -329.96775 0.93196234 0.44409302 0.84426146 1.5075326 -329.96775 0 990100 -329.96775 -329.96775 2.0093262 1.590715 2.5937381 1.8435254 -329.96775 0 990200 -329.96775 -329.96775 -0.010314071 -0.070225509 0.043970233 -0.0046869357 -329.96775 0 990300 -329.96775 -329.96775 -0.0007789372 -0.001375173 0.00014923084 -0.0011108694 -329.96775 0 990306 -329.96775 -329.96775 -0.0017612681 0.0032801405 0.0013963718 -0.0099603165 -329.96775 0 Loop time of 0.464473 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 = -329.955607514 -329.967745351 -329.967745351 Force two-norm initial, final = 1.83088 1.35117e-05 Force max component initial, final = 1.76524 1.23495e-05 Final line search alpha, max atom move = 1 1.23495e-05 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37144 | 0.37144 | 0.37144 | 0.0 | 79.97 Neigh | 0.035028 | 0.035028 | 0.035028 | 0.0 | 7.54 Comm | 0.015253 | 0.015253 | 0.015253 | 0.0 | 3.28 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.04 Modify | 0.00055647 | 0.00055647 | 0.00055647 | 0.0 | 0.12 Other | | 0.04202 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 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 : 990306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990306 -329.87363 -329.87363 457.18995 18.139989 39.089667 1314.3402 -329.87363 0 990400 -329.88363 -329.88363 12.77737 8.2341153 17.147913 12.950081 -329.88363 0 990500 -329.8837 -329.8837 0.7732966 1.3497857 1.3527784 -0.3826743 -329.8837 0 990600 -329.8837 -329.8837 0.66932708 0.37572817 0.96703231 0.66522075 -329.8837 0 990700 -329.8837 -329.8837 -0.0040695665 0.20230934 -0.099858224 -0.11465981 -329.8837 0 990800 -329.8837 -329.8837 -0.0096455405 0.033379272 -0.082824488 0.020508595 -329.8837 0 990900 -329.8837 -329.8837 -0.0028854206 0.020850704 0.017884038 -0.047391004 -329.8837 0 991000 -329.8837 -329.8837 -0.0025528567 -0.031056473 0.033476205 -0.010078302 -329.8837 0 991100 -329.8837 -329.8837 -1.3458007e-05 -4.3111712e-05 -2.8077933e-05 3.0815626e-05 -329.8837 0 991200 -329.8837 -329.8837 1.2716881e-08 2.3265261e-08 2.2765799e-09 1.2608801e-08 -329.8837 0 991206 -329.8837 -329.8837 1.7024122e-08 5.0821992e-09 1.7099107e-08 2.8891059e-08 -329.8837 0 Loop time of 0.678889 on 1 procs for 900 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.873627077 -329.883700002 -329.883700002 Force two-norm initial, final = 1.68884 8.67189e-11 Force max component initial, final = 1.63055 3.58364e-11 Final line search alpha, max atom move = 1 3.58364e-11 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56667 | 0.56667 | 0.56667 | 0.0 | 83.47 Neigh | 0.024987 | 0.024987 | 0.024987 | 0.0 | 3.68 Comm | 0.021122 | 0.021122 | 0.021122 | 0.0 | 3.11 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.02 Modify | 0.00087571 | 0.00087571 | 0.00087571 | 0.0 | 0.13 Other | | 0.06508 | | | 9.59 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: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 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 : 991206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 991206 -329.89387 -329.89387 -52.157283 -19.610965 23.117989 -159.97887 -329.89387 0 991300 -329.89402 -329.89402 1.0982374 0.93332052 -1.9643106 4.3257022 -329.89402 0 991400 -329.89402 -329.89402 0.25477303 -0.12983525 -0.33894489 1.2330992 -329.89402 0 991500 -329.89402 -329.89402 0.34465835 -0.038607687 0.64546825 0.42711447 -329.89402 0 991600 -329.89402 -329.89402 -0.28123244 0.012563406 -0.31584302 -0.5404177 -329.89402 0 991700 -329.89402 -329.89402 -0.0019191064 -0.011340459 -0.00060495474 0.0061880944 -329.89402 0 991800 -329.89402 -329.89402 -0.0019999957 -0.0018418093 -0.0024464563 -0.0017117215 -329.89402 0 991900 -329.89402 -329.89402 -0.00030105607 -0.00030671977 0.00021843074 -0.00081487917 -329.89402 0 992000 -329.89402 -329.89402 -7.1299276e-08 1.0171408e-07 -4.6386287e-07 1.4825097e-07 -329.89402 0 992023 -329.89402 -329.89402 2.7249778e-08 1.8609424e-08 3.5940004e-08 2.7199906e-08 -329.89402 0 Loop time of 0.599145 on 1 procs for 817 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.893866031 -329.894019056 -329.894019056 Force two-norm initial, final = 0.208049 7.13358e-11 Force max component initial, final = 0.19854 4.45994e-11 Final line search alpha, max atom move = 1 4.45994e-11 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51644 | 0.51644 | 0.51644 | 0.0 | 86.20 Neigh | 0.0057051 | 0.0057051 | 0.0057051 | 0.0 | 0.95 Comm | 0.017764 | 0.017764 | 0.017764 | 0.0 | 2.96 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.03 Modify | 0.00077319 | 0.00077319 | 0.00077319 | 0.0 | 0.13 Other | | 0.05831 | | | 9.73 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: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 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 : 992023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992023 -329.8118 -329.8118 397.3046 -20.028409 44.254257 1167.688 -329.8118 0 992100 -329.81957 -329.81957 16.89378 19.523434 4.4740543 26.683853 -329.81957 0 992200 -329.81964 -329.81964 -0.36019532 0.59201108 -1.2614141 -0.41118295 -329.81964 0 992300 -329.81964 -329.81964 1.6069966 0.82785315 1.7890012 2.2041353 -329.81964 0 992400 -329.81964 -329.81964 0.21100812 0.20024935 0.21459095 0.21818405 -329.81964 0 992500 -329.81964 -329.81964 -0.0037717849 0.0014953586 0.0002358507 -0.013046564 -329.81964 0 992600 -329.81964 -329.81964 -1.9907981e-05 -2.2531885e-05 -1.8930125e-05 -1.8261933e-05 -329.81964 0 992700 -329.81964 -329.81964 -2.651746e-07 -3.0176293e-07 -2.6743575e-07 -2.2632512e-07 -329.81964 0 992777 -329.81964 -329.81964 2.7933639e-07 1.9863259e-07 2.4116561e-07 3.9821097e-07 -329.81964 0 Loop time of 0.589888 on 1 procs for 754 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.811798332 -329.81963806 -329.81963806 Force two-norm initial, final = 1.50027 6.30519e-10 Force max component initial, final = 1.44908 4.9411e-10 Final line search alpha, max atom move = 1 4.9411e-10 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48688 | 0.48688 | 0.48688 | 0.0 | 82.54 Neigh | 0.0278 | 0.0278 | 0.0278 | 0.0 | 4.71 Comm | 0.018367 | 0.018367 | 0.018367 | 0.0 | 3.11 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.02 Modify | 0.00073552 | 0.00073552 | 0.00073552 | 0.0 | 0.12 Other | | 0.05597 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 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 : 992777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992777 -329.74938 -329.74938 332.97391 -47.211931 38.386306 1007.7474 -329.74938 0 992800 -329.75483 -329.75483 -14.84093 -5.910071 -1.9860177 -36.626702 -329.75483 0 992900 -329.75515 -329.75515 -2.5119732 -5.0725396 0.69103147 -3.1544114 -329.75515 0 993000 -329.75515 -329.75515 -0.66855488 -1.0252113 -0.42989152 -0.5505618 -329.75515 0 993100 -329.75515 -329.75515 -0.41652862 -0.85203634 -0.055985607 -0.34156392 -329.75515 0 993200 -329.75515 -329.75515 0.034365955 0.090897268 0.06117981 -0.048979214 -329.75515 0 993300 -329.75515 -329.75515 0.0064281311 -0.02866412 0.032315776 0.015632738 -329.75515 0 993400 -329.75515 -329.75515 0.010897016 0.0087002152 -0.021353941 0.045344775 -329.75515 0 993500 -329.75515 -329.75515 -9.1942454e-05 0.00084622864 -0.00040489309 -0.00071716292 -329.75515 0 993549 -329.75515 -329.75515 4.6818969e-05 8.9750659e-05 4.6646088e-05 4.060158e-06 -329.75515 0 Loop time of 0.583391 on 1 procs for 772 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.7493844 -329.755151073 -329.755151073 Force two-norm initial, final = 1.29557 9.55923e-07 Force max component initial, final = 1.251 2.14013e-07 Final line search alpha, max atom move = 1 2.14013e-07 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48839 | 0.48839 | 0.48839 | 0.0 | 83.72 Neigh | 0.020015 | 0.020015 | 0.020015 | 0.0 | 3.43 Comm | 0.01803 | 0.01803 | 0.01803 | 0.0 | 3.09 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.03 Modify | 0.00073624 | 0.00073624 | 0.00073624 | 0.0 | 0.13 Other | | 0.05606 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 993549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993549 -329.6966 -329.6966 268.7846 -61.160144 29.774262 837.73967 -329.6966 0 993600 -329.70045 -329.70045 12.759677 27.561789 12.756669 -2.0394272 -329.70045 0 993700 -329.70056 -329.70056 0.78859117 0.86337523 1.9436959 -0.44129763 -329.70056 0 993800 -329.70056 -329.70056 -1.1356533 -4.3102823 0.70115812 0.20216431 -329.70056 0 993900 -329.70056 -329.70056 -0.47727451 -0.51313414 -0.447163 -0.47152638 -329.70056 0 994000 -329.70056 -329.70056 -0.060079305 -0.12368312 0.066759802 -0.12331459 -329.70056 0 994100 -329.70056 -329.70056 -0.011817472 0.016694817 -0.015582369 -0.036564863 -329.70056 0 994200 -329.70056 -329.70056 0.008328217 0.0045619452 0.0073774854 0.01304522 -329.70056 0 994300 -329.70056 -329.70056 -1.0416508e-06 -3.8297575e-05 -3.8797445e-05 7.3970067e-05 -329.70056 0 994400 -329.70056 -329.70056 3.6438129e-08 4.2017466e-08 2.9822442e-08 3.7474479e-08 -329.70056 0 994431 -329.70056 -329.70056 -7.3913511e-09 -1.6867584e-08 -1.2660472e-08 7.3540033e-09 -329.70056 0 Loop time of 0.639708 on 1 procs for 882 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.696598632 -329.700562982 -329.700562982 Force two-norm initial, final = 1.07833 3.6944e-11 Force max component initial, final = 1.04025 2.09525e-11 Final line search alpha, max atom move = 1 2.09525e-11 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53378 | 0.53378 | 0.53378 | 0.0 | 83.44 Neigh | 0.02582 | 0.02582 | 0.02582 | 0.0 | 4.04 Comm | 0.019978 | 0.019978 | 0.019978 | 0.0 | 3.12 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.02 Modify | 0.00076151 | 0.00076151 | 0.00076151 | 0.0 | 0.12 Other | | 0.05922 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 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 : 994431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 994431 -329.65342 -329.65342 209.28169 -57.585356 20.015781 665.41463 -329.65342 0 994500 -329.65591 -329.65591 47.185838 75.255885 22.335609 43.966021 -329.65591 0 994600 -329.65593 -329.65593 0.55203163 0.50398593 0.0055150404 1.1465939 -329.65593 0 994700 -329.65593 -329.65593 0.045632785 0.65577281 -0.196132 -0.32274246 -329.65593 0 994800 -329.65593 -329.65593 0.018334013 -0.0062188374 0.035477441 0.025743436 -329.65593 0 994900 -329.65593 -329.65593 0.00022392596 0.00017638025 0.00016661169 0.00032878595 -329.65593 0 995000 -329.65593 -329.65593 1.1748454e-05 1.0420737e-05 1.2621715e-05 1.220291e-05 -329.65593 0 995100 -329.65593 -329.65593 2.8428465e-08 2.7855226e-08 2.852737e-08 2.8902799e-08 -329.65593 0 995161 -329.65593 -329.65593 -1.970115e-09 -3.558555e-09 2.5261728e-09 -4.8779629e-09 -329.65593 0 Loop time of 0.548419 on 1 procs for 730 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.653424264 -329.655930786 -329.655930786 Force two-norm initial, final = 0.857237 1.37132e-11 Force max component initial, final = 0.826455 6.05808e-12 Final line search alpha, max atom move = 1 6.05808e-12 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46125 | 0.46125 | 0.46125 | 0.0 | 84.10 Neigh | 0.01772 | 0.01772 | 0.01772 | 0.0 | 3.23 Comm | 0.016766 | 0.016766 | 0.016766 | 0.0 | 3.06 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.02 Modify | 0.00066781 | 0.00066781 | 0.00066781 | 0.0 | 0.12 Other | | 0.05189 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14668 ave 14668 max 14668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14668 Ave neighs/atom = 126.448 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 : 995161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 995161 -329.62018 -329.62018 157.30188 -34.785524 10.727892 495.96329 -329.62018 0 995200 -329.62153 -329.62153 1.2547588 5.6227628 -1.7367683 -0.12171818 -329.62153 0 995300 -329.62159 -329.62159 -0.14057461 -0.092356486 0.022243552 -0.35161091 -329.62159 0 995400 -329.62159 -329.62159 -0.052107069 -0.05011536 -0.064812555 -0.041393291 -329.62159 0 995500 -329.62159 -329.62159 -0.013486738 -0.013318403 -0.0014423875 -0.025699425 -329.62159 0 995600 -329.62159 -329.62159 0.00045525868 0.00030862987 0.00050167665 0.00055546952 -329.62159 0 995700 -329.62159 -329.62159 4.0843776e-06 -1.6164571e-06 9.0711011e-06 4.7984887e-06 -329.62159 0 995720 -329.62159 -329.62159 -3.3780776e-05 -7.1618618e-05 -1.4174648e-06 -2.8306245e-05 -329.62159 0 Loop time of 0.434536 on 1 procs for 559 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.62018289 -329.621589943 -329.621589943 Force two-norm initial, final = 0.638156 1.02066e-07 Force max component initial, final = 0.616106 8.8985e-08 Final line search alpha, max atom move = 1 8.8985e-08 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35309 | 0.35309 | 0.35309 | 0.0 | 81.26 Neigh | 0.026813 | 0.026813 | 0.026813 | 0.0 | 6.17 Comm | 0.0139 | 0.0139 | 0.0139 | 0.0 | 3.20 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.03 Modify | 0.00052309 | 0.00052309 | 0.00052309 | 0.0 | 0.12 Other | | 0.04009 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14665 ave 14665 max 14665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14665 Ave neighs/atom = 126.422 Neighbor list builds = 77 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 995720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 995720 -329.59759 -329.59759 110.09623 -3.0023084 3.63092 329.66008 -329.59759 0 995800 -329.59822 -329.59822 0.077138439 -0.57041667 1.5332323 -0.7314003 -329.59822 0 995900 -329.59822 -329.59822 0.59589543 0.26442368 0.82429046 0.69897214 -329.59822 0 996000 -329.59822 -329.59822 0.33244167 0.11102547 0.55631194 0.32998761 -329.59822 0 996100 -329.59822 -329.59822 0.71370739 0.89215435 0.51734491 0.7316229 -329.59822 0 996200 -329.59822 -329.59822 0.017561832 -0.060061618 0.057322308 0.055424806 -329.59822 0 996237 -329.59822 -329.59822 -0.045438067 -0.031609964 -0.06709504 -0.037609199 -329.59822 0 Loop time of 0.417378 on 1 procs for 517 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 = -329.597586266 -329.598223147 -329.598223147 Force two-norm initial, final = 0.423369 0.000109935 Force max component initial, final = 0.409574 8.33686e-05 Final line search alpha, max atom move = 1 8.33686e-05 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34718 | 0.34718 | 0.34718 | 0.0 | 83.18 Neigh | 0.016488 | 0.016488 | 0.016488 | 0.0 | 3.95 Comm | 0.013025 | 0.013025 | 0.013025 | 0.0 | 3.12 Output | 9.346e-05 | 9.346e-05 | 9.346e-05 | 0.0 | 0.02 Modify | 0.00049019 | 0.00049019 | 0.00049019 | 0.0 | 0.12 Other | | 0.0401 | | | 9.61 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: 14677 ave 14677 max 14677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14677 Ave neighs/atom = 126.526 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 : 996237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 996237 -329.58646 -329.58646 57.854005 12.428458 -0.11957218 161.25313 -329.58646 0 996300 -329.58663 -329.58663 -1.5794281 -4.7655368 1.899388 -1.8721356 -329.58663 0 996400 -329.58663 -329.58663 0.76760092 0.86954754 1.4582518 -0.024996555 -329.58663 0 996500 -329.58663 -329.58663 0.48463187 0.23720895 0.39262462 0.82406203 -329.58663 0 996600 -329.58663 -329.58663 0.48110888 1.1327586 0.22199955 0.088568464 -329.58663 0 996666 -329.58663 -329.58663 -0.0028648363 -0.001291879 -0.00041649296 -0.006886137 -329.58663 0 Loop time of 0.323588 on 1 procs for 429 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.586462803 -329.586628814 -329.586628814 Force two-norm initial, final = 0.208165 3.26656e-05 Force max component initial, final = 0.200363 9.32583e-06 Final line search alpha, max atom move = 1 9.32583e-06 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27466 | 0.27466 | 0.27466 | 0.0 | 84.88 Neigh | 0.0076318 | 0.0076318 | 0.0076318 | 0.0 | 2.36 Comm | 0.0098274 | 0.0098274 | 0.0098274 | 0.0 | 3.04 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.02 Modify | 0.00043344 | 0.00043344 | 0.00043344 | 0.0 | 0.13 Other | | 0.03097 | | | 9.57 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: 14669 ave 14669 max 14669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14669 Ave neighs/atom = 126.457 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 : 996666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 996666 -329.58726 -329.58726 -4.039133 -0.15452213 -1.24444 -10.718437 -329.58726 0 996700 -329.58728 -329.58728 0.45593483 0.43389794 0.4154275 0.51847905 -329.58728 0 996800 -329.58728 -329.58728 -0.49001874 -0.31007761 -0.87297493 -0.28700368 -329.58728 0 996900 -329.58728 -329.58728 -0.00083891865 0.012671693 -0.010493118 -0.0046953312 -329.58728 0 997000 -329.58728 -329.58728 -0.00011493874 1.1408773e-05 -5.0512712e-05 -0.00030571227 -329.58728 0 997100 -329.58728 -329.58728 -1.7134055e-07 -1.5107707e-07 -1.6670089e-07 -1.9624368e-07 -329.58728 0 997136 -329.58728 -329.58728 4.9039671e-08 5.2181228e-08 -1.3099864e-08 1.0803765e-07 -329.58728 0 Loop time of 0.337114 on 1 procs for 470 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.587264907 -329.58727894 -329.58727894 Force two-norm initial, final = 0.0206526 1.51627e-10 Force max component initial, final = 0.0133188 1.34248e-10 Final line search alpha, max atom move = 1 1.34248e-10 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29035 | 0.29035 | 0.29035 | 0.0 | 86.13 Neigh | 0.0037973 | 0.0037973 | 0.0037973 | 0.0 | 1.13 Comm | 0.010149 | 0.010149 | 0.010149 | 0.0 | 3.01 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.03 Modify | 0.00039196 | 0.00039196 | 0.00039196 | 0.0 | 0.12 Other | | 0.03234 | | | 9.59 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: 14661 ave 14661 max 14661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14661 Ave neighs/atom = 126.388 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 997136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 997136 -329.59996 -329.59996 -63.523427 -11.451849 -2.5138616 -176.60457 -329.59996 0 997200 -329.60015 -329.60015 1.850472 1.9885654 1.6070465 1.9558042 -329.60015 0 997300 -329.60016 -329.60016 -0.31040797 0.17770615 -0.92438746 -0.18454261 -329.60016 0 997400 -329.60016 -329.60016 0.02714541 0.086842718 -0.031711172 0.026304685 -329.60016 0 997447 -329.60016 -329.60016 -0.0095493465 0.0019000976 -0.0051872849 -0.025360852 -329.60016 0 Loop time of 0.238126 on 1 procs for 311 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 = -329.599957875 -329.600158073 -329.600158073 Force two-norm initial, final = 0.227548 3.3579e-05 Force max component initial, final = 0.219449 3.15135e-05 Final line search alpha, max atom move = 1 3.15135e-05 Iterations, force evaluations = 311 622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19753 | 0.19753 | 0.19753 | 0.0 | 82.95 Neigh | 0.010339 | 0.010339 | 0.010339 | 0.0 | 4.34 Comm | 0.007498 | 0.007498 | 0.007498 | 0.0 | 3.15 Output | 5.9366e-05 | 5.9366e-05 | 5.9366e-05 | 0.0 | 0.02 Modify | 0.00029731 | 0.00029731 | 0.00029731 | 0.0 | 0.12 Other | | 0.0224 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14661 ave 14661 max 14661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14661 Ave neighs/atom = 126.388 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 : 997447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 997447 -329.62409 -329.62409 -110.08607 4.9870105 -6.2893938 -328.95581 -329.62409 0 997500 -329.62475 -329.62475 -3.9518571 -6.7922831 -3.5606499 -1.5026382 -329.62475 0 997600 -329.62477 -329.62477 -0.025784508 -0.0041088711 -0.015228779 -0.058015875 -329.62477 0 997700 -329.62477 -329.62477 0.0027154736 -0.016224534 0.071201241 -0.046830287 -329.62477 0 997800 -329.62477 -329.62477 0.0068278055 -0.097746215 0.079099425 0.039130207 -329.62477 0 997900 -329.62477 -329.62477 0.00051637985 -0.00048797987 0.0014669762 0.00057014327 -329.62477 0 998000 -329.62477 -329.62477 0.0013303944 0.0010604286 0.00064649701 0.0022842576 -329.62477 0 998100 -329.62477 -329.62477 4.3416467e-06 5.7967796e-06 -3.4575117e-05 4.1803278e-05 -329.62477 0 998200 -329.62477 -329.62477 -8.0712389e-08 -8.0268812e-08 -2.4001915e-07 7.815079e-08 -329.62477 0 998231 -329.62477 -329.62477 -2.0297718e-09 -9.8154068e-09 6.9693856e-09 -3.2432941e-09 -329.62477 0 Loop time of 0.570842 on 1 procs for 784 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.624089229 -329.62476823 -329.62476823 Force two-norm initial, final = 0.422564 2.2281e-11 Force max component initial, final = 0.408736 1.21944e-11 Final line search alpha, max atom move = 1 1.21944e-11 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48424 | 0.48424 | 0.48424 | 0.0 | 84.83 Neigh | 0.014939 | 0.014939 | 0.014939 | 0.0 | 2.62 Comm | 0.017074 | 0.017074 | 0.017074 | 0.0 | 2.99 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.03 Modify | 0.00073218 | 0.00073218 | 0.00073218 | 0.0 | 0.13 Other | | 0.05371 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14660 ave 14660 max 14660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14660 Ave neighs/atom = 126.379 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 : 998231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 998231 -329.65893 -329.65893 -150.59369 34.553432 -13.175855 -473.15865 -329.65893 0 998300 -329.66033 -329.66033 -0.31066411 -11.10516 2.2809478 7.8922199 -329.66033 0 998400 -329.66035 -329.66035 1.4311496 -0.014468139 -0.31967498 4.627592 -329.66035 0 998500 -329.66035 -329.66035 0.37541141 0.13891191 0.59819007 0.38913225 -329.66035 0 998600 -329.66035 -329.66035 -0.24280255 0.16796768 -0.27470669 -0.62166862 -329.66035 0 998700 -329.66035 -329.66035 -0.15999182 -0.18771908 -0.29924823 0.0069918523 -329.66035 0 998800 -329.66035 -329.66035 -0.13901112 -0.2455729 -0.12308202 -0.048378427 -329.66035 0 998900 -329.66035 -329.66035 -0.071241153 -0.031826776 -0.035345548 -0.14655113 -329.66035 0 999000 -329.66035 -329.66035 -0.0033999583 -0.012890205 0.001591881 0.0010984494 -329.66035 0 999100 -329.66035 -329.66035 -0.00039707356 -0.00043235765 -0.00041695676 -0.00034190627 -329.66035 0 999200 -329.66035 -329.66035 -2.4731463e-07 3.2924073e-06 -3.5120487e-06 -5.2230244e-07 -329.66035 0 999267 -329.66035 -329.66035 -1.0697049e-08 -9.0113664e-08 2.8430662e-08 2.9591854e-08 -329.66035 0 Loop time of 0.786543 on 1 procs for 1036 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.658928076 -329.660353069 -329.660353069 Force two-norm initial, final = 0.609176 1.23637e-10 Force max component initial, final = 0.587851 1.11934e-10 Final line search alpha, max atom move = 1 1.11934e-10 Iterations, force evaluations = 1036 2072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65552 | 0.65552 | 0.65552 | 0.0 | 83.34 Neigh | 0.03222 | 0.03222 | 0.03222 | 0.0 | 4.10 Comm | 0.024338 | 0.024338 | 0.024338 | 0.0 | 3.09 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.02 Modify | 0.00097251 | 0.00097251 | 0.00097251 | 0.0 | 0.12 Other | | 0.07331 | | | 9.32 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: 14669 ave 14669 max 14669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14669 Ave neighs/atom = 126.457 Neighbor list builds = 93 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 999267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999267 -329.70393 -329.70393 -195.65628 52.47933 -21.807409 -617.64077 -329.70393 0 999300 -329.70629 -329.70629 -0.57986934 0.74314165 -5.9713218 3.4885722 -329.70629 0 999400 -329.7064 -329.7064 -6.1052036 -4.2942897 -4.7591174 -9.2622036 -329.7064 0 999500 -329.7064 -329.7064 0.2315763 0.10304812 0.045165637 0.54651515 -329.7064 0 999600 -329.7064 -329.7064 0.62279811 0.054508177 0.63731256 1.1765736 -329.7064 0 999700 -329.70641 -329.70641 0.013073539 0.046494603 0.034329504 -0.04160349 -329.70641 0 999800 -329.70641 -329.70641 -0.0099778637 -0.0011712955 0.045267011 -0.074029307 -329.70641 0 999900 -329.70641 -329.70641 -8.1704986e-05 -0.00033013397 -0.0013157547 0.0014007737 -329.70641 0 1000000 -329.70641 -329.70641 -4.4758693e-05 -4.8408606e-05 -2.5141207e-05 -6.0726266e-05 -329.70641 0 1000100 -329.70641 -329.70641 -2.1951908e-08 -1.7618569e-08 -2.617886e-08 -2.2058297e-08 -329.70641 0 1000111 -329.70641 -329.70641 8.2044315e-08 1.1414029e-07 8.7708104e-08 4.4284548e-08 -329.70641 0 Loop time of 0.646607 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 = -329.703931206 -329.706405029 -329.706405029 Force two-norm initial, final = 0.795762 1.87564e-10 Force max component initial, final = 0.767245 1.41746e-10 Final line search alpha, max atom move = 1 1.41746e-10 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53596 | 0.53596 | 0.53596 | 0.0 | 82.89 Neigh | 0.029406 | 0.029406 | 0.029406 | 0.0 | 4.55 Comm | 0.020036 | 0.020036 | 0.020036 | 0.0 | 3.10 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.03 Modify | 0.00082755 | 0.00082755 | 0.00082755 | 0.0 | 0.13 Other | | 0.06022 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 84 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1000111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1000111 -329.75906 -329.75906 -248.13975 50.453984 -30.390741 -764.4825 -329.75906 0 1000200 -329.76291 -329.76291 -4.2632543 -34.738056 47.66612 -25.717827 -329.76291 0 1000300 -329.76292 -329.76292 1.9949896 2.1392196 3.6167872 0.22896202 -329.76292 0 1000400 -329.76292 -329.76292 0.85199934 1.2537195 1.2433242 0.058954317 -329.76292 0 1000500 -329.76293 -329.76293 2.230936 2.4605167 1.6944066 2.5378846 -329.76293 0 1000600 -329.76293 -329.76293 -0.14468524 -0.17819162 -0.15134779 -0.10451631 -329.76293 0 1000700 -329.76293 -329.76293 8.301252e-05 7.0964064e-05 8.15873e-05 9.6486197e-05 -329.76293 0 1000800 -329.76293 -329.76293 -1.0301249e-08 -2.0576646e-09 2.0954224e-08 -4.9800306e-08 -329.76293 0 1000843 -329.76293 -329.76293 3.8834657e-07 3.9956132e-07 3.5315465e-07 4.1232374e-07 -329.76293 0 Loop time of 0.542045 on 1 procs for 732 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.759060506 -329.762925445 -329.762925445 Force two-norm initial, final = 0.983332 8.48449e-10 Force max component initial, final = 0.949476 5.12148e-10 Final line search alpha, max atom move = 1 5.12148e-10 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44906 | 0.44906 | 0.44906 | 0.0 | 82.85 Neigh | 0.026344 | 0.026344 | 0.026344 | 0.0 | 4.86 Comm | 0.016623 | 0.016623 | 0.016623 | 0.0 | 3.07 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.02 Modify | 0.00061512 | 0.00061512 | 0.00061512 | 0.0 | 0.11 Other | | 0.04928 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 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 : 1000843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1000843 -329.82476 -329.82476 -304.36707 32.515868 -37.330226 -908.28684 -329.82476 0 1000900 -329.83016 -329.83016 -19.771397 -25.472181 -62.878401 29.036391 -329.83016 0 1001000 -329.83034 -329.83034 2.879489 1.066543 2.8817125 4.6902114 -329.83034 0 1001100 -329.83034 -329.83034 0.41457588 0.29691649 0.67280896 0.2740022 -329.83034 0 1001200 -329.83034 -329.83034 0.099145045 0.098452303 0.1000028 0.09898003 -329.83034 0 1001300 -329.83034 -329.83034 0.048607177 -7.0466452e-05 0.091440424 0.054451574 -329.83034 0 1001400 -329.83034 -329.83034 0.081640633 0.10647288 0.055033344 0.083415671 -329.83034 0 1001500 -329.83034 -329.83034 0.13843504 0.19112313 0.10402744 0.12015456 -329.83034 0 1001600 -329.83034 -329.83034 -0.011952659 -0.026478941 -0.073293265 0.063914228 -329.83034 0 1001700 -329.83034 -329.83034 -0.00038045192 -0.0001863194 -0.00026931139 -0.00068572497 -329.83034 0 1001771 -329.83034 -329.83034 2.0213445e-07 7.7528002e-07 1.0679169e-06 -1.2367935e-06 -329.83034 0 Loop time of 0.699545 on 1 procs for 928 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.824760497 -329.830338355 -329.830338355 Force two-norm initial, final = 1.16629 2.50716e-09 Force max component initial, final = 1.12781 1.53589e-09 Final line search alpha, max atom move = 1 1.53589e-09 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57283 | 0.57283 | 0.57283 | 0.0 | 81.89 Neigh | 0.040679 | 0.040679 | 0.040679 | 0.0 | 5.82 Comm | 0.021911 | 0.021911 | 0.021911 | 0.0 | 3.13 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.03 Modify | 0.00084805 | 0.00084805 | 0.00084805 | 0.0 | 0.12 Other | | 0.06309 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 112 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 : 1001771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1001771 -329.90158 -329.90158 -356.95075 5.853132 -41.231107 -1035.4743 -329.90158 0 1001800 -329.90871 -329.90871 18.730983 8.5121905 18.336732 29.344028 -329.90871 0 1001900 -329.90904 -329.90904 -0.17693087 -0.65921427 -0.63304296 0.76146463 -329.90904 0 1002000 -329.90904 -329.90904 0.61407704 1.4761337 -0.75129456 1.117392 -329.90904 0 1002100 -329.90904 -329.90904 0.17871469 0.10542301 0.47476932 -0.044048261 -329.90904 0 1002200 -329.90904 -329.90904 0.0078508314 0.06160928 0.009947561 -0.048004347 -329.90904 0 1002300 -329.90904 -329.90904 0.00014358109 0.00036008337 0.00022806746 -0.00015740758 -329.90904 0 1002400 -329.90904 -329.90904 3.6974436e-06 7.4571469e-06 3.0253295e-06 6.0985447e-07 -329.90904 0 1002500 -329.90904 -329.90904 -1.7105114e-09 1.3355668e-07 -1.1662988e-07 -2.2058334e-08 -329.90904 0 1002600 -329.90904 -329.90904 -3.2131844e-09 2.461292e-09 -4.2109891e-09 -7.8898562e-09 -329.90904 0 1002628 -329.90904 -329.90904 -2.0006576e-08 -2.7728848e-08 -2.6970595e-08 -5.3202839e-09 -329.90904 0 Loop time of 0.759414 on 1 procs for 857 steps with 116 atoms 86.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.901582336 -329.909043767 -329.909043767 Force two-norm initial, final = 1.32896 4.97651e-11 Force max component initial, final = 1.28536 3.44032e-11 Final line search alpha, max atom move = 1 3.44032e-11 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63133 | 0.63133 | 0.63133 | 0.0 | 83.13 Neigh | 0.042888 | 0.042888 | 0.042888 | 0.0 | 5.65 Comm | 0.02055 | 0.02055 | 0.02055 | 0.0 | 2.71 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.0007906 | 0.0007906 | 0.0007906 | 0.0 | 0.10 Other | | 0.0637 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 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 : 1002628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002628 -329.98932 -329.98932 -395.28665 -19.495472 -39.209974 -1127.1545 -329.98932 0 1002700 -329.99833 -329.99833 12.605589 -13.254459 -13.112555 64.183781 -329.99833 0 1002800 -329.99852 -329.99852 0.0069258643 3.0902428 5.0942018 -8.163667 -329.99852 0 1002900 -329.99852 -329.99852 0.32300396 -1.0037217 0.65749889 1.3152347 -329.99852 0 1003000 -329.99852 -329.99852 0.14269763 0.088425978 0.13961555 0.20005137 -329.99852 0 1003100 -329.99852 -329.99852 0.30453958 0.30051536 0.38537506 0.22772833 -329.99852 0 1003200 -329.99852 -329.99852 0.022036918 0.042103227 0.063257413 -0.039249887 -329.99852 0 1003300 -329.99852 -329.99852 0.090889435 0.062795007 0.070801154 0.13907214 -329.99852 0 1003400 -329.99852 -329.99852 -0.0033991382 0.011591523 0.027873971 -0.049662909 -329.99852 0 1003404 -329.99852 -329.99852 -0.000476914 0.0026553566 0.0063846722 -0.010470771 -329.99852 0 Loop time of 0.600436 on 1 procs for 776 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.989318935 -329.998522321 -329.998522321 Force two-norm initial, final = 1.44788 1.74612e-05 Force max component initial, final = 1.39868 1.29953e-05 Final line search alpha, max atom move = 1 1.29953e-05 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48501 | 0.48501 | 0.48501 | 0.0 | 80.78 Neigh | 0.041743 | 0.041743 | 0.041743 | 0.0 | 6.95 Comm | 0.01904 | 0.01904 | 0.01904 | 0.0 | 3.17 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00072408 | 0.00072408 | 0.00072408 | 0.0 | 0.12 Other | | 0.05379 | | | 8.96 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: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 111 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 : 1003404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1003404 -330.0859 -330.0859 -413.59206 -40.22475 -28.492581 -1172.0589 -330.0859 0 1003500 -330.09637 -330.09637 -1.4009874 -2.4169094 2.0698189 -3.8558717 -330.09637 0 1003600 -330.0964 -330.0964 -4.9305509 -3.5255034 0.40061636 -11.666766 -330.0964 0 1003700 -330.0964 -330.0964 -0.42900489 -0.76642243 -0.3446294 -0.17596284 -330.0964 0 1003800 -330.0964 -330.0964 -0.0067451081 -0.010609844 -0.0078268935 -0.0017985865 -330.0964 0 1003865 -330.0964 -330.0964 0.0032214863 0.0035240391 0.0030944498 0.0030459699 -330.0964 0 Loop time of 0.364209 on 1 procs for 461 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.085903234 -330.096398172 -330.096398172 Force two-norm initial, final = 1.50806 7.15171e-06 Force max component initial, final = 1.45387 4.36886e-06 Final line search alpha, max atom move = 1 4.36886e-06 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2871 | 0.2871 | 0.2871 | 0.0 | 78.83 Neigh | 0.032917 | 0.032917 | 0.032917 | 0.0 | 9.04 Comm | 0.012029 | 0.012029 | 0.012029 | 0.0 | 3.30 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.00041533 | 0.00041533 | 0.00041533 | 0.0 | 0.11 Other | | 0.03167 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 1003865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1003865 -330.1871 -330.1871 -414.28104 -64.540752 -8.7165928 -1169.5858 -330.1871 0 1003900 -330.19784 -330.19784 -80.146912 -92.191744 -81.184778 -67.064212 -330.19784 0 1004000 -330.19822 -330.19822 4.5728307 8.409635 -2.4164599 7.7253171 -330.19822 0 1004100 -330.19824 -330.19824 -0.84230121 -0.83039182 -0.043669694 -1.6528421 -330.19824 0 1004200 -330.19824 -330.19824 -0.22566234 -0.25991012 -0.39576507 -0.021311813 -330.19824 0 1004300 -330.19824 -330.19824 -0.0040270834 0.14967903 -0.1362291 -0.025531177 -330.19824 0 1004400 -330.19824 -330.19824 0.0040042332 0.059773749 0.095948806 -0.14370986 -330.19824 0 1004500 -330.19824 -330.19824 -0.089577961 -0.092620547 -0.058762853 -0.11735048 -330.19824 0 1004600 -330.19824 -330.19824 0.0005666544 -0.0014531217 -0.0037140773 0.0068671622 -330.19824 0 1004700 -330.19824 -330.19824 0.0018449279 0.0015116816 0.0022629291 0.001760173 -330.19824 0 1004800 -330.19824 -330.19824 1.3239538e-05 0.00033897912 -0.00027009665 -2.9163859e-05 -330.19824 0 1004900 -330.19824 -330.19824 0.00010744466 0.00010163304 0.00010375849 0.00011694246 -330.19824 0 1005000 -330.19824 -330.19824 5.8215151e-08 3.9801196e-08 6.2786764e-08 7.2057494e-08 -330.19824 0 1005100 -330.19824 -330.19824 1.1034457e-09 1.552049e-09 -2.2976488e-09 4.0559369e-09 -330.19824 0 1005120 -330.19824 -330.19824 7.0957744e-09 1.8496911e-09 1.2777101e-08 6.6605315e-09 -330.19824 0 Loop time of 0.953454 on 1 procs for 1255 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.187096044 -330.19823602 -330.19823602 Force two-norm initial, final = 1.50841 1.98961e-11 Force max component initial, final = 1.45027 1.58375e-11 Final line search alpha, max atom move = 1 1.58375e-11 Iterations, force evaluations = 1255 2510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79176 | 0.79176 | 0.79176 | 0.0 | 83.04 Neigh | 0.043489 | 0.043489 | 0.043489 | 0.0 | 4.56 Comm | 0.02937 | 0.02937 | 0.02937 | 0.0 | 3.08 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.03 Modify | 0.0011134 | 0.0011134 | 0.0011134 | 0.0 | 0.12 Other | | 0.08747 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14769 ave 14769 max 14769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14769 Ave neighs/atom = 127.319 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 : 1005120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1005120 -330.28685 -330.28685 -396.12078 -96.047175 21.366436 -1113.6816 -330.28685 0 1005200 -330.29764 -330.29764 -1.7624557 -0.17699755 -2.8503705 -2.2599991 -330.29764 0 1005300 -330.29772 -330.29772 -0.063467607 0.9043599 -1.135572 0.040809228 -330.29772 0 1005400 -330.29772 -330.29772 -0.2261699 -0.44120664 -0.1419284 -0.095374648 -330.29772 0 1005500 -330.29772 -330.29772 -0.078489366 0.060235237 0.16483035 -0.46053368 -330.29772 0 1005600 -330.29772 -330.29772 -0.023348983 -0.092633108 0.021543436 0.0010427229 -330.29772 0 1005700 -330.29772 -330.29772 -0.015487932 -0.020588673 -0.019932577 -0.0059425469 -330.29772 0 1005800 -330.29772 -330.29772 -0.008469017 -0.009155902 -0.0088350784 -0.0074160705 -330.29772 0 1005810 -330.29772 -330.29772 -0.0021355917 -0.0026486742 -0.0039405141 0.00018241333 -330.29772 0 Loop time of 0.523967 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 = -330.286848493 -330.297724949 -330.297724949 Force two-norm initial, final = 1.44174 7.77493e-06 Force max component initial, final = 1.38046 4.88253e-06 Final line search alpha, max atom move = 1 4.88253e-06 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43417 | 0.43417 | 0.43417 | 0.0 | 82.86 Neigh | 0.024411 | 0.024411 | 0.024411 | 0.0 | 4.66 Comm | 0.016025 | 0.016025 | 0.016025 | 0.0 | 3.06 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.02 Modify | 0.00063753 | 0.00063753 | 0.00063753 | 0.0 | 0.12 Other | | 0.0486 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14796 ave 14796 max 14796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14796 Ave neighs/atom = 127.552 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 : 1005810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1005810 -330.37754 -330.37754 -353.29293 -132.65632 60.140769 -987.36324 -330.37754 0 1005900 -330.38679 -330.38679 22.072213 -4.048927 65.234795 5.0307717 -330.38679 0 1006000 -330.38692 -330.38692 -4.2337996 -3.9658176 -5.3285232 -3.4070579 -330.38692 0 1006100 -330.38692 -330.38692 -0.95114048 -1.1511422 -0.29410535 -1.4081739 -330.38692 0 1006200 -330.38692 -330.38692 -0.39717467 -0.22105395 -0.078626713 -0.89184335 -330.38692 0 1006300 -330.38692 -330.38692 -1.1231016 -0.37503723 -1.1830078 -1.8112596 -330.38692 0 1006400 -330.38692 -330.38692 -0.18158661 0.041751456 -0.049807569 -0.53670372 -330.38692 0 1006500 -330.38692 -330.38692 -0.30283193 -0.37960995 -0.016805875 -0.51207996 -330.38692 0 1006600 -330.38692 -330.38692 -0.028512448 -0.02526622 -0.032137834 -0.028133292 -330.38692 0 1006700 -330.38692 -330.38692 -0.00025964387 -0.0011149696 -0.00030120805 0.00063724605 -330.38692 0 1006800 -330.38692 -330.38692 -3.3581039e-06 -2.1169956e-05 1.7554868e-05 -6.4592236e-06 -330.38692 0 1006900 -330.38692 -330.38692 -2.6936695e-07 -2.4451188e-07 -2.3358229e-07 -3.3000668e-07 -330.38692 0 1006933 -330.38692 -330.38692 -6.806777e-09 -1.0417259e-09 2.1911443e-08 -4.1290048e-08 -330.38692 0 Loop time of 0.908099 on 1 procs for 1123 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.377538161 -330.386918937 -330.386918937 Force two-norm initial, final = 1.28824 1.52156e-10 Force max component initial, final = 1.22348 5.1179e-11 Final line search alpha, max atom move = 1 5.1179e-11 Iterations, force evaluations = 1123 2246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73437 | 0.73437 | 0.73437 | 0.0 | 80.87 Neigh | 0.058994 | 0.058994 | 0.058994 | 0.0 | 6.50 Comm | 0.029474 | 0.029474 | 0.029474 | 0.0 | 3.25 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.02 Modify | 0.0011001 | 0.0011001 | 0.0011001 | 0.0 | 0.12 Other | | 0.08397 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 131 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 : 1006933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1006933 -330.45078 -330.45078 -275.50644 -164.37715 102.36915 -764.51132 -330.45078 0 1007000 -330.45711 -330.45711 -2.5565902 -3.4774299 -4.2560889 0.063748037 -330.45711 0 1007100 -330.45722 -330.45722 1.2984797 1.1168198 1.5024009 1.2762182 -330.45722 0 1007200 -330.45722 -330.45722 0.016949231 0.01873821 -0.31547129 0.34758078 -330.45722 0 1007300 -330.45722 -330.45722 0.031328818 -0.10895061 -0.052533303 0.25547036 -330.45722 0 1007400 -330.45722 -330.45722 0.0021349737 0.027983655 -0.0070794606 -0.014499273 -330.45722 0 1007500 -330.45722 -330.45722 1.9979314e-05 -4.7437478e-05 -4.9750822e-06 0.0001123505 -330.45722 0 1007600 -330.45722 -330.45722 6.8952096e-05 7.3591467e-05 0.00013095415 2.3106733e-06 -330.45722 0 1007700 -330.45722 -330.45722 1.7111699e-07 -4.437098e-07 7.3904654e-07 2.1801424e-07 -330.45722 0 1007749 -330.45722 -330.45722 -8.5960658e-10 9.8834857e-10 -1.1371802e-09 -2.4299881e-09 -330.45722 0 Loop time of 0.599335 on 1 procs for 816 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.450782884 -330.457223406 -330.457223406 Force two-norm initial, final = 1.01802 8.93762e-12 Force max component initial, final = 0.94706 3.01102e-12 Final line search alpha, max atom move = 1 3.01102e-12 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49767 | 0.49767 | 0.49767 | 0.0 | 83.04 Neigh | 0.028514 | 0.028514 | 0.028514 | 0.0 | 4.76 Comm | 0.018423 | 0.018423 | 0.018423 | 0.0 | 3.07 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00070953 | 0.00070953 | 0.00070953 | 0.0 | 0.12 Other | | 0.05388 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14822 ave 14822 max 14822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14822 Ave neighs/atom = 127.776 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 : 1007749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007749 -330.49949 -330.49949 -154.94093 -170.62279 143.89877 -438.09876 -330.49949 0 1007800 -330.50196 -330.50196 -17.24691 3.596214 -47.027625 -8.30932 -330.50196 0 1007900 -330.50204 -330.50204 -1.1715736 -1.8882098 -1.043383 -0.5831281 -330.50204 0 1008000 -330.50204 -330.50204 -1.3790795 -0.32721828 -2.827067 -0.98295312 -330.50204 0 1008100 -330.50204 -330.50204 -0.86671703 -0.9391546 -1.1607311 -0.5002654 -330.50204 0 1008200 -330.50204 -330.50204 -0.095460503 -0.065330232 -0.09690354 -0.12414774 -330.50204 0 1008300 -330.50204 -330.50204 -0.01321095 -0.014716129 -0.008621332 -0.016295389 -330.50204 0 1008400 -330.50204 -330.50204 -0.00055967264 -0.0011429815 -0.0018520048 0.0013159684 -330.50204 0 1008500 -330.50204 -330.50204 4.3031549e-06 3.06484e-05 -1.1921447e-05 -5.8174886e-06 -330.50204 0 1008563 -330.50204 -330.50204 1.6170531e-07 1.9053036e-07 1.9358194e-07 1.0100364e-07 -330.50204 0 Loop time of 0.606943 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 = -330.499486195 -330.50204146 -330.50204146 Force two-norm initial, final = 0.632592 4.33421e-10 Force max component initial, final = 0.542576 2.39646e-10 Final line search alpha, max atom move = 1 2.39646e-10 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50244 | 0.50244 | 0.50244 | 0.0 | 82.78 Neigh | 0.029743 | 0.029743 | 0.029743 | 0.0 | 4.90 Comm | 0.019077 | 0.019077 | 0.019077 | 0.0 | 3.14 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.02 Modify | 0.00070238 | 0.00070238 | 0.00070238 | 0.0 | 0.12 Other | | 0.05484 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 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 : 1008563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1008563 -330.52069 -330.52069 -41.117009 -170.35068 178.7427 -131.74305 -330.52069 0 1008600 -330.52099 -330.52099 6.2512236 1.4537615 8.3424678 8.9574414 -330.52099 0 1008700 -330.52102 -330.52102 1.0379589 -0.15781055 0.78210687 2.4895804 -330.52102 0 1008800 -330.52102 -330.52102 0.35871272 -0.19985155 0.44360704 0.83238267 -330.52102 0 1008900 -330.52102 -330.52102 0.55526899 0.62006696 -0.19304795 1.238788 -330.52102 0 1009000 -330.52102 -330.52102 0.10668041 0.0060448169 0.14026597 0.17373045 -330.52102 0 1009100 -330.52102 -330.52102 0.034625748 0.02057721 0.058168521 0.025131514 -330.52102 0 1009200 -330.52102 -330.52102 0.022773936 0.034914902 0.025153964 0.0082529429 -330.52102 0 1009300 -330.52102 -330.52102 -0.0083012451 -0.035919669 -0.02684456 0.037860494 -330.52102 0 1009400 -330.52102 -330.52102 -3.6364102e-05 0.00085745458 -0.0004815788 -0.00048496809 -330.52102 0 1009500 -330.52102 -330.52102 3.4879812e-07 7.2435473e-07 3.819001e-07 -5.9860463e-08 -330.52102 0 1009546 -330.52102 -330.52102 7.3976932e-09 -9.1071674e-09 -3.5331012e-08 6.6631259e-08 -330.52102 0 Loop time of 0.70442 on 1 procs for 983 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.520687143 -330.521017764 -330.521017764 Force two-norm initial, final = 0.351423 2.36157e-10 Force max component initial, final = 0.221335 8.25141e-11 Final line search alpha, max atom move = 1 8.25141e-11 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5974 | 0.5974 | 0.5974 | 0.0 | 84.81 Neigh | 0.020337 | 0.020337 | 0.020337 | 0.0 | 2.89 Comm | 0.021026 | 0.021026 | 0.021026 | 0.0 | 2.98 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.02 Modify | 0.00086999 | 0.00086999 | 0.00086999 | 0.0 | 0.12 Other | | 0.06461 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3432 ave 3432 max 3432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 Neighbor list builds = 59 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1009546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009546 -330.51714 -330.51714 39.298132 -191.08017 214.11077 94.863795 -330.51714 0 1009600 -330.51735 -330.51735 -13.537499 -16.231066 -16.345867 -8.0355639 -330.51735 0 1009700 -330.51735 -330.51735 -0.33286537 -0.87028749 0.15233952 -0.28064814 -330.51735 0 1009800 -330.51735 -330.51735 -0.01573178 -0.013386957 -0.044322684 0.0105143 -330.51735 0 1009900 -330.51735 -330.51735 -0.14851709 -0.17257636 -0.19896154 -0.074013381 -330.51735 0 1010000 -330.51735 -330.51735 0.0021219754 -0.010250897 0.0065103303 0.010106493 -330.51735 0 1010100 -330.51735 -330.51735 -0.00015365583 -0.00053728887 -7.1012846e-05 0.00014733422 -330.51735 0 1010182 -330.51735 -330.51735 4.5366838e-08 2.8694219e-07 2.9709121e-06 -3.1217538e-06 -330.51735 0 Loop time of 0.467012 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 = -330.517141106 -330.517350346 -330.517350346 Force two-norm initial, final = 0.37693 5.38871e-09 Force max component initial, final = 0.26512 3.86537e-09 Final line search alpha, max atom move = 1 3.86537e-09 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40157 | 0.40157 | 0.40157 | 0.0 | 85.99 Neigh | 0.0065401 | 0.0065401 | 0.0065401 | 0.0 | 1.40 Comm | 0.013847 | 0.013847 | 0.013847 | 0.0 | 2.97 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00061154 | 0.00061154 | 0.00061154 | 0.0 | 0.13 Other | | 0.04435 | | | 9.50 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: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 1010182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010182 -330.49407 -330.49407 122.34435 -202.18687 248.57717 320.64276 -330.49407 0 1010200 -330.49503 -330.49503 -14.99256 -3.8765494 -31.23472 -9.8664098 -330.49503 0 1010300 -330.49512 -330.49512 0.18799209 2.0581377 -1.4716885 -0.022472945 -330.49512 0 1010400 -330.49512 -330.49512 0.31242518 0.88418102 0.75524334 -0.70214883 -330.49512 0 1010500 -330.49512 -330.49512 0.90564946 1.2706031 0.88636251 0.55998275 -330.49512 0 1010600 -330.49512 -330.49512 -0.021314792 -0.018288357 -0.088001978 0.042345959 -330.49512 0 1010700 -330.49512 -330.49512 -0.02779598 -0.021433463 -0.030186139 -0.031768339 -330.49512 0 1010800 -330.49512 -330.49512 -0.00042788803 0.00024726257 -0.00020581335 -0.0013251133 -330.49512 0 1010900 -330.49512 -330.49512 -1.1110217e-05 -1.1584585e-05 -1.0663152e-05 -1.1082915e-05 -330.49512 0 1011000 -330.49512 -330.49512 -1.0230003e-08 -9.4734242e-09 -1.167768e-08 -9.5389057e-09 -330.49512 0 1011013 -330.49512 -330.49512 1.8283005e-09 4.0955519e-09 1.2814845e-08 -1.1425495e-08 -330.49512 0 Loop time of 0.611515 on 1 procs for 831 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.49406991 -330.495117131 -330.495117131 Force two-norm initial, final = 0.574619 2.35327e-11 Force max component initial, final = 0.397045 1.58659e-11 Final line search alpha, max atom move = 1 1.58659e-11 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52406 | 0.52406 | 0.52406 | 0.0 | 85.70 Neigh | 0.011262 | 0.011262 | 0.011262 | 0.0 | 1.84 Comm | 0.017943 | 0.017943 | 0.017943 | 0.0 | 2.93 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.03 Modify | 0.00075006 | 0.00075006 | 0.00075006 | 0.0 | 0.12 Other | | 0.05731 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 1011013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1011013 -330.45863 -330.45863 160.89737 -204.98054 249.86351 437.80914 -330.45863 0 1011100 -330.46036 -330.46036 -3.8244041 -6.3567518 3.1287927 -8.2452532 -330.46036 0 1011200 -330.46038 -330.46038 -0.51988035 -1.4393991 -0.50471105 0.38446906 -330.46038 0 1011300 -330.46038 -330.46038 -0.09322624 -0.17816078 -0.19088373 0.089365787 -330.46038 0 1011400 -330.46038 -330.46038 -0.0018847691 -0.025315969 -0.018460211 0.038121873 -330.46038 0 1011500 -330.46038 -330.46038 -0.0074089284 -0.0040457381 -0.004135813 -0.014045234 -330.46038 0 1011600 -330.46038 -330.46038 0.00021040558 0.0064182681 0.0087546109 -0.014541662 -330.46038 0 1011700 -330.46038 -330.46038 2.5146157e-05 0.00033256058 0.00024401724 -0.00050113935 -330.46038 0 1011800 -330.46038 -330.46038 -4.534042e-08 -7.0745493e-08 -8.2524641e-08 1.7248875e-08 -330.46038 0 1011900 -330.46038 -330.46038 6.6749779e-09 -5.2007009e-09 2.5138164e-08 8.7470178e-11 -330.46038 0 1012000 -330.46038 -330.46038 1.5107582e-09 -3.3627766e-10 1.2035e-08 -7.1664478e-09 -330.46038 0 1012004 -330.46038 -330.46038 6.272926e-09 5.7067533e-09 3.8404745e-09 9.2715503e-09 -330.46038 0 Loop time of 0.714793 on 1 procs for 991 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.458634977 -330.460378761 -330.460378761 Force two-norm initial, final = 0.694114 1.46682e-11 Force max component initial, final = 0.542177 1.14802e-11 Final line search alpha, max atom move = 1 1.14802e-11 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60818 | 0.60818 | 0.60818 | 0.0 | 85.09 Neigh | 0.018244 | 0.018244 | 0.018244 | 0.0 | 2.55 Comm | 0.021408 | 0.021408 | 0.021408 | 0.0 | 3.00 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.00087571 | 0.00087571 | 0.00087571 | 0.0 | 0.12 Other | | 0.06591 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 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 : 1012004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012004 -330.41761 -330.41761 167.84111 -192.27687 228.09095 467.70925 -330.41761 0 1012100 -330.41949 -330.41949 1.5588743 1.5338079 2.6839961 0.45881909 -330.41949 0 1012200 -330.4195 -330.4195 1.0855873 1.3986623 1.1349553 0.72314426 -330.4195 0 1012300 -330.4195 -330.4195 0.17879528 -0.085077287 0.63102614 -0.0095630205 -330.4195 0 1012400 -330.4195 -330.4195 0.18088611 0.12309968 -0.11028377 0.52984241 -330.4195 0 1012500 -330.4195 -330.4195 -0.051166398 -0.10204789 -0.049992687 -0.00145862 -330.4195 0 1012600 -330.4195 -330.4195 -0.00044105158 -0.024046704 -0.0058982346 0.028621784 -330.4195 0 1012700 -330.4195 -330.4195 -0.001898517 -0.027327137 0.0161705 0.0054610855 -330.4195 0 1012800 -330.4195 -330.4195 0.00013537177 0.00013508277 0.00015386262 0.00011716992 -330.4195 0 1012900 -330.4195 -330.4195 5.4278421e-09 -1.5397258e-07 2.5364901e-07 -8.3392897e-08 -330.4195 0 1013000 -330.4195 -330.4195 -1.3729754e-07 -2.4175086e-07 -4.8737209e-08 -1.2140456e-07 -330.4195 0 1013003 -330.4195 -330.4195 6.7780682e-08 8.5234318e-08 3.91053e-08 7.9002427e-08 -330.4195 0 Loop time of 0.769826 on 1 procs for 999 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.417605113 -330.419497143 -330.419497143 Force two-norm initial, final = 0.709484 1.62521e-10 Force max component initial, final = 0.579267 1.05607e-10 Final line search alpha, max atom move = 1 1.05607e-10 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64557 | 0.64557 | 0.64557 | 0.0 | 83.86 Neigh | 0.026636 | 0.026636 | 0.026636 | 0.0 | 3.46 Comm | 0.023539 | 0.023539 | 0.023539 | 0.0 | 3.06 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.03 Modify | 0.00097537 | 0.00097537 | 0.00097537 | 0.0 | 0.13 Other | | 0.07292 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 1013003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013003 -330.37633 -330.37633 158.95467 -157.58903 194.29741 440.15562 -330.37633 0 1013100 -330.37796 -330.37796 7.1100844 -1.6510625 12.753138 10.228178 -330.37796 0 1013200 -330.37797 -330.37797 -0.25769807 -0.58854077 -1.099457 0.91490357 -330.37797 0 1013300 -330.37797 -330.37797 0.0068487766 -0.35420976 0.010840534 0.36391555 -330.37797 0 1013400 -330.37797 -330.37797 0.41397526 0.48168294 0.31412906 0.44611378 -330.37797 0 1013500 -330.37797 -330.37797 0.0034234385 0.0025955228 -0.0018126109 0.0094874035 -330.37797 0 1013584 -330.37797 -330.37797 -2.6598048e-06 -2.3516124e-07 -4.4299698e-06 -3.3142833e-06 -330.37797 0 Loop time of 0.439473 on 1 procs for 581 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.376334385 -330.377967515 -330.377967515 Force two-norm initial, final = 0.648772 4.31058e-08 Force max component initial, final = 0.545201 1.11521e-08 Final line search alpha, max atom move = 1 1.11521e-08 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36369 | 0.36369 | 0.36369 | 0.0 | 82.76 Neigh | 0.020374 | 0.020374 | 0.020374 | 0.0 | 4.64 Comm | 0.013674 | 0.013674 | 0.013674 | 0.0 | 3.11 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00056624 | 0.00056624 | 0.00056624 | 0.0 | 0.13 Other | | 0.04108 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14790 ave 14790 max 14790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14790 Ave neighs/atom = 127.5 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 : 1013584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013584 -330.33916 -330.33916 144.2073 -97.360839 154.9369 375.04582 -330.33916 0 1013600 -330.34023 -330.34023 -62.30803 -25.553596 -21.237252 -140.13324 -330.34023 0 1013700 -330.34034 -330.34034 -2.0205226 -8.0883746 9.0282953 -7.0014884 -330.34034 0 1013800 -330.34034 -330.34034 0.16231922 0.14561724 0.16979846 0.17154196 -330.34034 0 1013900 -330.34034 -330.34034 0.25972421 0.3668503 0.16137397 0.25094834 -330.34034 0 1014000 -330.34034 -330.34034 0.009359449 0.01040994 0.0069708142 0.010697593 -330.34034 0 1014100 -330.34034 -330.34034 1.9261616e-06 0.00014559805 -0.00010460432 -3.5215245e-05 -330.34034 0 1014119 -330.34034 -330.34034 -0.00014184204 -3.5900634e-05 -0.00023406726 -0.00015555823 -330.34034 0 Loop time of 0.391581 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 = -330.3391613 -330.340340518 -330.340340518 Force two-norm initial, final = 0.536184 3.57888e-07 Force max component initial, final = 0.464603 2.89972e-07 Final line search alpha, max atom move = 1 2.89972e-07 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3256 | 0.3256 | 0.3256 | 0.0 | 83.15 Neigh | 0.016515 | 0.016515 | 0.016515 | 0.0 | 4.22 Comm | 0.012157 | 0.012157 | 0.012157 | 0.0 | 3.10 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.03 Modify | 0.00046182 | 0.00046182 | 0.00046182 | 0.0 | 0.12 Other | | 0.03673 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1014119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014119 -330.3096 -330.3096 123.02562 -26.72157 112.07852 283.7199 -330.3096 0 1014200 -330.31029 -330.31029 1.3847221 1.8643281 1.8487631 0.44107505 -330.31029 0 1014300 -330.31029 -330.31029 -0.040344297 -0.083535374 -0.012156355 -0.025341161 -330.31029 0 1014400 -330.31029 -330.31029 -0.10614773 -0.033046146 -0.20142093 -0.083976099 -330.31029 0 1014500 -330.31029 -330.31029 -0.0077216629 -0.0031803826 -0.0096728687 -0.010311737 -330.31029 0 1014600 -330.31029 -330.31029 1.1345006e-05 -2.7526513e-06 6.4202132e-06 3.0367457e-05 -330.31029 0 1014700 -330.31029 -330.31029 -1.8523165e-06 -1.7616033e-06 -2.8154796e-06 -9.7986661e-07 -330.31029 0 1014796 -330.31029 -330.31029 3.138053e-09 4.549897e-09 3.9257705e-09 9.3849143e-10 -330.31029 0 Loop time of 0.496612 on 1 procs for 677 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.309602174 -330.31029204 -330.31029204 Force two-norm initial, final = 0.394848 1.05665e-11 Force max component initial, final = 0.351505 5.63775e-12 Final line search alpha, max atom move = 1 5.63775e-12 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42165 | 0.42165 | 0.42165 | 0.0 | 84.91 Neigh | 0.012701 | 0.012701 | 0.012701 | 0.0 | 2.56 Comm | 0.014947 | 0.014947 | 0.014947 | 0.0 | 3.01 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00064564 | 0.00064564 | 0.00064564 | 0.0 | 0.13 Other | | 0.04656 | | | 9.38 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: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 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 : 1014796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014796 -330.29008 -330.29008 83.24861 15.848157 64.813943 169.08373 -330.29008 0 1014800 -330.29016 -330.29016 -47.28066 -111.71357 -175.16966 145.04125 -330.29016 0 1014900 -330.29034 -330.29034 1.7041379 -2.3433633 4.4406353 3.0151417 -330.29034 0 1015000 -330.29035 -330.29035 -1.4845429 -1.2169565 -1.6287307 -1.6079414 -330.29035 0 1015100 -330.29035 -330.29035 1.1207062 1.5291746 1.1908744 0.64206969 -330.29035 0 1015200 -330.29035 -330.29035 -0.0054342205 -0.012083515 0.006512949 -0.010732095 -330.29035 0 1015300 -330.29035 -330.29035 -0.00022228114 0.00064091421 -0.0016474799 0.00033972228 -330.29035 0 1015400 -330.29035 -330.29035 -6.0180275e-05 -7.8097401e-05 -4.3481976e-05 -5.8961449e-05 -330.29035 0 1015500 -330.29035 -330.29035 -2.0000914e-07 1.8196545e-06 -1.6433383e-06 -7.7634357e-07 -330.29035 0 1015600 -330.29035 -330.29035 -4.3753425e-09 -3.9144679e-09 -3.7525191e-09 -5.4590404e-09 -330.29035 0 1015603 -330.29035 -330.29035 1.7080738e-08 -3.1782729e-09 3.3167828e-08 2.1252659e-08 -330.29035 0 Loop time of 0.616093 on 1 procs for 807 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.290076284 -330.290345637 -330.290345637 Force two-norm initial, final = 0.235492 5.02807e-11 Force max component initial, final = 0.2095 4.10989e-11 Final line search alpha, max atom move = 1 4.10989e-11 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52678 | 0.52678 | 0.52678 | 0.0 | 85.50 Neigh | 0.0090871 | 0.0090871 | 0.0090871 | 0.0 | 1.47 Comm | 0.0189 | 0.0189 | 0.0189 | 0.0 | 3.07 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.03 Modify | 0.00084186 | 0.00084186 | 0.00084186 | 0.0 | 0.14 Other | | 0.06031 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 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 : 1015603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1015603 -330.28166 -330.28166 18.902596 7.2871549 13.503673 35.91696 -330.28166 0 1015700 -330.28169 -330.28169 -0.27262095 -0.16468623 -0.39440859 -0.25876804 -330.28169 0 1015800 -330.28169 -330.28169 0.0015056134 0.0109984 0.002852481 -0.0093340407 -330.28169 0 1015900 -330.28169 -330.28169 -0.0001852624 0.00033578226 0.0014625598 -0.0023541293 -330.28169 0 1016000 -330.28169 -330.28169 -1.4471708e-07 -1.0912543e-05 -9.7359892e-06 2.021438e-05 -330.28169 0 1016100 -330.28169 -330.28169 -5.8248342e-10 -3.7264469e-09 -1.5915769e-09 3.5705735e-09 -330.28169 0 1016116 -330.28169 -330.28169 -1.2056968e-08 -2.7174201e-08 -1.0768685e-08 1.7719802e-09 -330.28169 0 Loop time of 0.363828 on 1 procs for 513 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.281656087 -330.281687611 -330.281687611 Force two-norm initial, final = 0.0541081 3.80544e-11 Force max component initial, final = 0.0445052 3.36721e-11 Final line search alpha, max atom move = 1 3.36721e-11 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31302 | 0.31302 | 0.31302 | 0.0 | 86.03 Neigh | 0.0051882 | 0.0051882 | 0.0051882 | 0.0 | 1.43 Comm | 0.010735 | 0.010735 | 0.010735 | 0.0 | 2.95 Output | 9.0361e-05 | 9.0361e-05 | 9.0361e-05 | 0.0 | 0.02 Modify | 0.00044537 | 0.00044537 | 0.00044537 | 0.0 | 0.12 Other | | 0.03435 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 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 : 1016116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016116 -330.28454 -330.28454 -55.252572 -25.265779 -38.530037 -101.9619 -330.28454 0 1016200 -330.28462 -330.28462 0.54016562 0.43954681 0.10213349 1.0788166 -330.28462 0 1016300 -330.28462 -330.28462 -0.60305911 0.028004004 -1.3129708 -0.52421051 -330.28462 0 1016400 -330.28462 -330.28462 -0.053016173 0.094468597 -0.10056882 -0.1529483 -330.28462 0 1016500 -330.28462 -330.28462 0.038172695 0.031361832 0.039876003 0.043280251 -330.28462 0 1016600 -330.28462 -330.28462 0.00084687428 0.00018311878 0.002185162 0.00017234208 -330.28462 0 1016700 -330.28462 -330.28462 2.3200963e-05 1.4008147e-05 4.7157877e-05 8.436865e-06 -330.28462 0 1016716 -330.28462 -330.28462 -1.3362077e-05 -1.4157791e-05 4.2710347e-05 -6.8638789e-05 -330.28462 0 Loop time of 0.419832 on 1 procs for 600 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.28454006 -330.284616006 -330.284616006 Force two-norm initial, final = 0.142502 1.02417e-07 Force max component initial, final = 0.126344 8.50522e-08 Final line search alpha, max atom move = 1 8.50522e-08 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35921 | 0.35921 | 0.35921 | 0.0 | 85.56 Neigh | 0.0082309 | 0.0082309 | 0.0082309 | 0.0 | 1.96 Comm | 0.012576 | 0.012576 | 0.012576 | 0.0 | 3.00 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00057054 | 0.00057054 | 0.00057054 | 0.0 | 0.14 Other | | 0.03914 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1016716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016716 -330.29852 -330.29852 -115.18868 -30.4004 -87.213319 -227.95233 -330.29852 0 1016800 -330.2989 -330.2989 -2.3187705 -2.1016776 -1.4328783 -3.4217557 -330.2989 0 1016900 -330.29891 -330.29891 -0.1536161 -0.92206366 1.0691824 -0.60796705 -330.29891 0 1017000 -330.29891 -330.29891 -0.036851906 -0.075347521 -0.061832979 0.026624783 -330.29891 0 1017100 -330.29891 -330.29891 0.0038929556 0.049803766 -0.0067946772 -0.031330222 -330.29891 0 1017200 -330.29891 -330.29891 -4.9389259e-05 0.0013324211 -0.00046049577 -0.0010200931 -330.29891 0 1017300 -330.29891 -330.29891 -4.8244773e-06 5.8659698e-05 -2.1841137e-05 -5.1291993e-05 -330.29891 0 1017400 -330.29891 -330.29891 -1.8039906e-06 -7.1190028e-07 -2.0036247e-06 -2.6964468e-06 -330.29891 0 1017500 -330.29891 -330.29891 -7.3772348e-09 -2.9847694e-08 -3.2762118e-09 1.0992201e-08 -330.29891 0 1017562 -330.29891 -330.29891 -4.5410911e-09 -6.252298e-09 -3.6289494e-09 -3.7420258e-09 -330.29891 0 Loop time of 0.633411 on 1 procs for 846 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.298518303 -330.298906303 -330.298906303 Force two-norm initial, final = 0.314123 1.29563e-11 Force max component initial, final = 0.28245 7.74632e-12 Final line search alpha, max atom move = 1 7.74632e-12 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54209 | 0.54209 | 0.54209 | 0.0 | 85.58 Neigh | 0.0092146 | 0.0092146 | 0.0092146 | 0.0 | 1.45 Comm | 0.018874 | 0.018874 | 0.018874 | 0.0 | 2.98 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00085044 | 0.00085044 | 0.00085044 | 0.0 | 0.13 Other | | 0.06224 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 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 : 1017562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017562 -330.32258 -330.32258 -150.52696 12.392594 -130.31683 -333.65664 -330.32258 0 1017600 -330.32337 -330.32337 -14.443499 4.48739 -35.10705 -12.710836 -330.32337 0 1017700 -330.32344 -330.32344 1.0152524 0.34698711 3.1599304 -0.46116043 -330.32344 0 1017800 -330.32345 -330.32345 0.10838601 0.15040091 0.27579552 -0.1010384 -330.32345 0 1017900 -330.32345 -330.32345 -0.0010447078 0.0046940975 0.0051097668 -0.012937988 -330.32345 0 1018000 -330.32345 -330.32345 1.7724557e-05 -4.2153195e-05 8.361284e-05 1.1714027e-05 -330.32345 0 1018100 -330.32345 -330.32345 6.786655e-06 3.5282988e-06 1.012901e-05 6.7026566e-06 -330.32345 0 1018177 -330.32345 -330.32345 -4.0230388e-08 -3.3209021e-08 -1.6444022e-08 -7.1038121e-08 -330.32345 0 Loop time of 0.477855 on 1 procs for 615 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.322584479 -330.323446696 -330.323446696 Force two-norm initial, final = 0.458203 1.01503e-10 Force max component initial, final = 0.413385 8.80167e-11 Final line search alpha, max atom move = 1 8.80167e-11 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38772 | 0.38772 | 0.38772 | 0.0 | 81.14 Neigh | 0.030298 | 0.030298 | 0.030298 | 0.0 | 6.34 Comm | 0.015275 | 0.015275 | 0.015275 | 0.0 | 3.20 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.0005672 | 0.0005672 | 0.0005672 | 0.0 | 0.12 Other | | 0.04389 | | | 9.18 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: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 1018177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1018177 -330.35454 -330.35454 -170.68698 76.648119 -168.69725 -420.01182 -330.35454 0 1018200 -330.35582 -330.35582 -26.458667 -94.655622 51.023155 -35.743534 -330.35582 0 1018300 -330.35595 -330.35595 -2.1279296 -1.1289106 -4.3727997 -0.88207868 -330.35595 0 1018400 -330.35595 -330.35595 0.23943085 0.1612962 0.28726063 0.26973572 -330.35595 0 1018500 -330.35595 -330.35595 0.070679512 0.15645657 0.047809396 0.0077725716 -330.35595 0 1018600 -330.35595 -330.35595 -0.0078882563 0.032761053 -0.012387694 -0.044038127 -330.35595 0 1018700 -330.35595 -330.35595 -0.0035792677 -0.0048906928 0.016371204 -0.022218314 -330.35595 0 1018800 -330.35595 -330.35595 -0.010200951 -0.011532786 0.003812786 -0.022882851 -330.35595 0 1018900 -330.35595 -330.35595 4.3463267e-05 1.6194585e-05 8.269268e-05 3.1502537e-05 -330.35595 0 1019000 -330.35595 -330.35595 -1.2900333e-08 -2.0900359e-07 1.7889751e-07 -8.594917e-09 -330.35595 0 1019100 -330.35595 -330.35595 1.2390648e-09 3.0061244e-09 -2.3086758e-09 3.0197458e-09 -330.35595 0 1019151 -330.35595 -330.35595 6.8705481e-09 3.4276422e-09 8.3836903e-09 8.8003119e-09 -330.35595 0 Loop time of 0.71094 on 1 procs for 974 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.354540254 -330.35594913 -330.35594913 Force two-norm initial, final = 0.586117 1.71408e-11 Force max component initial, final = 0.52031 1.09029e-11 Final line search alpha, max atom move = 1 1.09029e-11 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59228 | 0.59228 | 0.59228 | 0.0 | 83.31 Neigh | 0.029816 | 0.029816 | 0.029816 | 0.0 | 4.19 Comm | 0.022046 | 0.022046 | 0.022046 | 0.0 | 3.10 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.03 Modify | 0.00085783 | 0.00085783 | 0.00085783 | 0.0 | 0.12 Other | | 0.06575 | | | 9.25 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: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 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 : 1019151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1019151 -330.39129 -330.39129 -186.98844 127.93755 -203.92327 -484.97961 -330.39129 0 1019200 -330.39316 -330.39316 1.7757632 7.162943 -17.902242 16.066589 -330.39316 0 1019300 -330.39322 -330.39322 -0.48100329 0.76041665 -1.3691311 -0.83429544 -330.39322 0 1019400 -330.39322 -330.39322 -0.13896848 -0.26861294 -0.10639616 -0.041896334 -330.39322 0 1019500 -330.39322 -330.39322 -0.072191357 -0.21704117 -0.034619668 0.035086765 -330.39322 0 1019600 -330.39322 -330.39322 0.010747744 0.099174527 -0.090372273 0.023440978 -330.39322 0 1019640 -330.39322 -330.39322 0.013755101 0.039093035 -0.007117538 0.0092898071 -330.39322 0 Loop time of 0.382707 on 1 procs for 489 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.391285526 -330.39322212 -330.39322212 Force two-norm initial, final = 0.690001 5.12125e-05 Force max component initial, final = 0.600709 4.84029e-05 Final line search alpha, max atom move = 1 4.84029e-05 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30513 | 0.30513 | 0.30513 | 0.0 | 79.73 Neigh | 0.030028 | 0.030028 | 0.030028 | 0.0 | 7.85 Comm | 0.012411 | 0.012411 | 0.012411 | 0.0 | 3.24 Output | 9.0361e-05 | 9.0361e-05 | 9.0361e-05 | 0.0 | 0.02 Modify | 0.00048304 | 0.00048304 | 0.00048304 | 0.0 | 0.13 Other | | 0.03456 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14789 ave 14789 max 14789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14789 Ave neighs/atom = 127.491 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 : 1019640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1019640 -330.42897 -330.42897 -195.8158 158.71739 -234.44538 -511.71941 -330.42897 0 1019700 -330.43112 -330.43112 -15.574981 3.0588454 -8.8282319 -40.955557 -330.43112 0 1019800 -330.43122 -330.43122 0.6921273 0.92389237 -2.3844641 3.5369537 -330.43122 0 1019900 -330.43122 -330.43122 -0.14108105 0.41056429 -0.30745672 -0.52635071 -330.43122 0 1020000 -330.43122 -330.43122 0.071958413 0.14685764 0.26004195 -0.19102434 -330.43122 0 1020100 -330.43122 -330.43122 -0.0025398357 0.11061497 -0.0064520539 -0.11178242 -330.43122 0 1020200 -330.43122 -330.43122 -0.0010849631 0.040609023 0.007390064 -0.051253977 -330.43122 0 1020229 -330.43122 -330.43122 -0.069967247 -0.043629874 -0.082429085 -0.083842782 -330.43122 0 Loop time of 0.445138 on 1 procs for 589 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.428974451 -330.431221515 -330.431221515 Force two-norm initial, final = 0.743997 0.000174776 Force max component initial, final = 0.633731 0.000103851 Final line search alpha, max atom move = 1 0.000103851 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36213 | 0.36213 | 0.36213 | 0.0 | 81.35 Neigh | 0.0275 | 0.0275 | 0.0275 | 0.0 | 6.18 Comm | 0.014354 | 0.014354 | 0.014354 | 0.0 | 3.22 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.03 Modify | 0.0005548 | 0.0005548 | 0.0005548 | 0.0 | 0.12 Other | | 0.04048 | | | 9.09 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: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 78 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1020229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020229 -330.46245 -330.46245 -182.27373 178.6026 -254.83802 -470.58578 -330.46245 0 1020300 -330.46446 -330.46446 -1.2176627 3.7001873 -6.7324553 -0.62072025 -330.46446 0 1020400 -330.46449 -330.46449 -0.21413711 -1.2185633 -1.1709574 1.7471095 -330.46449 0 1020500 -330.46449 -330.46449 -0.0063400242 0.30390777 0.21293915 -0.53586699 -330.46449 0 1020600 -330.46449 -330.46449 -0.05619608 -0.26154772 0.51573336 -0.42277388 -330.46449 0 1020700 -330.46449 -330.46449 0.02607089 -0.0045934246 -0.024753239 0.10755933 -330.46449 0 1020800 -330.46449 -330.46449 0.043936448 0.12610045 -0.15874115 0.16445005 -330.46449 0 1020900 -330.46449 -330.46449 -0.018458619 -0.052520876 0.011917285 -0.014772267 -330.46449 0 1021000 -330.46449 -330.46449 -0.00048774006 -0.00098154108 -0.0020322544 0.0015505753 -330.46449 0 1021088 -330.46449 -330.46449 -2.7945534e-08 -4.3723164e-08 -2.0144875e-07 1.6133531e-07 -330.46449 0 Loop time of 0.648889 on 1 procs for 859 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.462446749 -330.464494423 -330.464494423 Force two-norm initial, final = 0.716199 1.16933e-09 Force max component initial, final = 0.582694 2.7726e-10 Final line search alpha, max atom move = 1 2.7726e-10 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5396 | 0.5396 | 0.5396 | 0.0 | 83.16 Neigh | 0.026989 | 0.026989 | 0.026989 | 0.0 | 4.16 Comm | 0.020433 | 0.020433 | 0.020433 | 0.0 | 3.15 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00080729 | 0.00080729 | 0.00080729 | 0.0 | 0.12 Other | | 0.06091 | | | 9.39 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: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 77 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1021088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1021088 -330.48469 -330.48469 -129.91969 195.55139 -256.30084 -329.00963 -330.48469 0 1021100 -330.48559 -330.48559 -38.357452 6.6669045 -39.717161 -82.0221 -330.48559 0 1021200 -330.48588 -330.48588 13.325263 26.941635 25.967999 -12.933844 -330.48588 0 1021300 -330.48588 -330.48588 0.97963902 -0.28758849 2.3800631 0.84644243 -330.48588 0 1021400 -330.48588 -330.48588 0.26560585 0.1528572 -0.017472212 0.66143257 -330.48588 0 1021500 -330.48588 -330.48588 0.084588467 0.028710624 0.13018322 0.09487156 -330.48588 0 1021600 -330.48588 -330.48588 -0.0054628667 -0.046390588 -6.614292e-05 0.03006813 -330.48588 0 1021700 -330.48588 -330.48588 -0.054240871 -0.051922127 -0.063477472 -0.047323014 -330.48588 0 1021800 -330.48588 -330.48588 0.0079639759 0.0077084168 0.008197794 0.0079857171 -330.48588 0 1021900 -330.48588 -330.48588 -2.6808944e-05 -2.4198012e-05 -2.8467857e-05 -2.7760964e-05 -330.48588 0 1022000 -330.48588 -330.48588 -1.0325785e-07 -9.4454568e-08 -1.7667376e-08 -1.9765159e-07 -330.48588 0 1022073 -330.48588 -330.48588 -2.6463175e-09 -4.3744837e-09 -2.5461837e-09 -1.0182851e-09 -330.48588 0 Loop time of 0.709822 on 1 procs for 985 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.484685793 -330.485882157 -330.485882157 Force two-norm initial, final = 0.581835 7.43037e-12 Force max component initial, final = 0.407325 5.41311e-12 Final line search alpha, max atom move = 1 5.41311e-12 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59563 | 0.59563 | 0.59563 | 0.0 | 83.91 Neigh | 0.024699 | 0.024699 | 0.024699 | 0.0 | 3.48 Comm | 0.021919 | 0.021919 | 0.021919 | 0.0 | 3.09 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.03 Modify | 0.00091743 | 0.00091743 | 0.00091743 | 0.0 | 0.13 Other | | 0.06646 | | | 9.36 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: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 1022073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1022073 -330.48777 -330.48777 -32.279029 209.93572 -231.61524 -75.157566 -330.48777 0 1022100 -330.488 -330.488 14.053765 14.199304 18.227591 9.7343989 -330.488 0 1022200 -330.48801 -330.48801 -3.1440553 -0.14693447 -7.5719675 -1.713264 -330.48801 0 1022300 -330.48802 -330.48802 -0.32828661 -0.71501753 0.45133948 -0.72118178 -330.48802 0 1022400 -330.48802 -330.48802 -0.028300455 -0.40145165 0.30985783 0.0066924554 -330.48802 0 1022500 -330.48802 -330.48802 0.086872823 0.010542336 0.03659913 0.213477 -330.48802 0 1022600 -330.48802 -330.48802 0.061021706 0.049589933 0.012009939 0.12146525 -330.48802 0 1022700 -330.48802 -330.48802 0.051624104 0.059675174 0.029620889 0.065576249 -330.48802 0 1022800 -330.48802 -330.48802 0.0050886722 0.0063285278 0.010852605 -0.0019151157 -330.48802 0 1022900 -330.48802 -330.48802 2.9795453e-05 0.00027527438 0.00010728995 -0.00029317797 -330.48802 0 1022933 -330.48802 -330.48802 -7.3441693e-06 1.5534777e-05 5.6820037e-05 -9.4387322e-05 -330.48802 0 Loop time of 0.627647 on 1 procs for 860 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.487769281 -330.488017751 -330.488017751 Force two-norm initial, final = 0.400336 2.16233e-07 Force max component initial, final = 0.286713 1.16844e-07 Final line search alpha, max atom move = 1 1.16844e-07 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52375 | 0.52375 | 0.52375 | 0.0 | 83.45 Neigh | 0.024974 | 0.024974 | 0.024974 | 0.0 | 3.98 Comm | 0.019373 | 0.019373 | 0.019373 | 0.0 | 3.09 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.03 Modify | 0.00077868 | 0.00077868 | 0.00077868 | 0.0 | 0.12 Other | | 0.05859 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 1022933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1022933 -330.4652 -330.4652 126.74345 250.46676 -192.4703 322.23387 -330.4652 0 1023000 -330.46625 -330.46625 -2.1785898 0.43275632 -3.8299159 -3.1386098 -330.46625 0 1023100 -330.46629 -330.46629 2.7171161 -1.1019927 7.1435591 2.1097818 -330.46629 0 1023200 -330.46629 -330.46629 -0.14007541 1.3491072 0.61025772 -2.3795912 -330.46629 0 1023300 -330.46629 -330.46629 -0.1223587 -0.048750007 -0.15530253 -0.16302357 -330.46629 0 1023400 -330.46629 -330.46629 -0.018065709 -0.017388996 0.020082249 -0.05689038 -330.46629 0 1023500 -330.46629 -330.46629 -0.036654363 -0.092458885 -0.044679047 0.027174842 -330.46629 0 1023600 -330.46629 -330.46629 -0.046831512 -0.048303629 -0.1007924 0.0086014916 -330.46629 0 1023700 -330.46629 -330.46629 -3.4076954e-05 0.00071880476 -0.00032789109 -0.00049314453 -330.46629 0 1023800 -330.46629 -330.46629 -8.1013668e-07 -5.2881669e-06 -2.2340744e-05 2.5198501e-05 -330.46629 0 1023900 -330.46629 -330.46629 -5.9332928e-07 -6.5349959e-07 -2.5777472e-07 -8.6871355e-07 -330.46629 0 1023993 -330.46629 -330.46629 2.1390508e-09 3.2162145e-09 3.8822049e-09 -6.812669e-10 -330.46629 0 Loop time of 0.783377 on 1 procs for 1060 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.465203967 -330.466291612 -330.466291612 Force two-norm initial, final = 0.570641 1.71726e-11 Force max component initial, final = 0.398875 4.80763e-12 Final line search alpha, max atom move = 1 4.80763e-12 Iterations, force evaluations = 1060 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6586 | 0.6586 | 0.6586 | 0.0 | 84.07 Neigh | 0.024148 | 0.024148 | 0.024148 | 0.0 | 3.08 Comm | 0.024323 | 0.024323 | 0.024323 | 0.0 | 3.10 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.02 Modify | 0.0010087 | 0.0010087 | 0.0010087 | 0.0 | 0.13 Other | | 0.0751 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 1023993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1023993 -330.41239 -330.41239 343.39371 315.7985 -152.40872 866.79136 -330.41239 0 1024000 -330.41637 -330.41637 -38.655953 -43.485038 -6.5266032 -65.956218 -330.41637 0 1024100 -330.41806 -330.41806 -1.356357 6.7880737 -2.5139175 -8.3432273 -330.41806 0 1024200 -330.41808 -330.41808 -3.6080667 -1.4952012 -5.4189728 -3.9100261 -330.41808 0 1024300 -330.41808 -330.41808 0.59132489 1.1080498 4.0021049 -3.33618 -330.41808 0 1024400 -330.41808 -330.41808 0.20771326 0.15093518 0.28931487 0.18288972 -330.41808 0 1024500 -330.41808 -330.41808 -0.0006179421 0.0011929534 -8.5613877e-05 -0.0029611659 -330.41808 0 1024523 -330.41808 -330.41808 0.0063709774 0.0083225226 0.0057378395 0.00505257 -330.41808 0 Loop time of 0.428486 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 = -330.41239247 -330.418078122 -330.418078122 Force two-norm initial, final = 1.19606 1.40978e-05 Force max component initial, final = 1.07307 1.0305e-05 Final line search alpha, max atom move = 1 1.0305e-05 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33059 | 0.33059 | 0.33059 | 0.0 | 77.15 Neigh | 0.044075 | 0.044075 | 0.044075 | 0.0 | 10.29 Comm | 0.014888 | 0.014888 | 0.014888 | 0.0 | 3.47 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.03 Modify | 0.0005095 | 0.0005095 | 0.0005095 | 0.0 | 0.12 Other | | 0.0383 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14789 ave 14789 max 14789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14789 Ave neighs/atom = 127.491 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 : 1024523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1024523 -330.3361 -330.3361 465.25623 284.42457 -106.39949 1217.7436 -330.3361 0 1024600 -330.34631 -330.34631 3.4346585 -10.170637 -3.991227 24.46584 -330.34631 0 1024700 -330.34638 -330.34638 -1.0265766 -0.46380939 -1.2239656 -1.391955 -330.34638 0 1024800 -330.34638 -330.34638 -1.0485505 -0.31473206 -1.7964891 -1.0344302 -330.34638 0 1024900 -330.34638 -330.34638 0.10307567 0.085706577 0.13689976 0.086620669 -330.34638 0 1025000 -330.34638 -330.34638 -0.32909214 -0.28592382 0.12794589 -0.82929848 -330.34638 0 1025100 -330.34638 -330.34638 0.026234032 0.039561383 0.064630674 -0.025489962 -330.34638 0 1025200 -330.34638 -330.34638 -0.0093253955 -0.009857221 0.0054166507 -0.023535616 -330.34638 0 1025300 -330.34638 -330.34638 -0.0024934319 0.0086542556 -0.010137709 -0.0059968418 -330.34638 0 1025400 -330.34638 -330.34638 -1.0584554e-05 -7.251149e-05 -1.5761084e-05 5.6518912e-05 -330.34638 0 1025475 -330.34638 -330.34638 -1.8966656e-06 -2.2410899e-06 -9.0580874e-07 -2.543098e-06 -330.34638 0 Loop time of 0.678583 on 1 procs for 952 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.336097203 -330.346383303 -330.346383303 Force two-norm initial, final = 1.61086 4.84014e-09 Force max component initial, final = 1.50791 3.1481e-09 Final line search alpha, max atom move = 1 3.1481e-09 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56033 | 0.56033 | 0.56033 | 0.0 | 82.57 Neigh | 0.033644 | 0.033644 | 0.033644 | 0.0 | 4.96 Comm | 0.021303 | 0.021303 | 0.021303 | 0.0 | 3.14 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.0008812 | 0.0008812 | 0.0008812 | 0.0 | 0.13 Other | | 0.06227 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 Neighbor list builds = 96 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1025475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1025475 -330.24596 -330.24596 512.41128 209.28959 -60.314053 1388.2583 -330.24596 0 1025500 -330.25806 -330.25806 173.63603 224.69843 132.37367 163.836 -330.25806 0 1025600 -330.25877 -330.25877 2.5603488 2.6607033 2.575896 2.4444471 -330.25877 0 1025700 -330.25877 -330.25877 0.17184411 0.060918183 0.21729633 0.23731782 -330.25877 0 1025800 -330.25877 -330.25877 0.17412116 0.19422829 0.11695912 0.21117607 -330.25877 0 1025900 -330.25877 -330.25877 0.71821225 -0.30363434 1.3745524 1.0837187 -330.25877 0 1026000 -330.25877 -330.25877 0.20107572 0.60044103 0.1661595 -0.16337337 -330.25877 0 1026100 -330.25877 -330.25877 0.26480855 0.053472183 -0.11572965 0.85668311 -330.25877 0 1026200 -330.25877 -330.25877 -0.11361675 -0.14709599 -0.063956424 -0.12979783 -330.25877 0 1026300 -330.25877 -330.25877 -0.0059451564 -0.020785506 0.006392195 -0.0034421579 -330.25877 0 1026400 -330.25877 -330.25877 0.00044461185 0.0010413812 0.000978346 -0.00068589169 -330.25877 0 1026500 -330.25877 -330.25877 -1.4555637e-05 -1.1084635e-05 -1.8202382e-05 -1.4379894e-05 -330.25877 0 1026600 -330.25877 -330.25877 -1.6328231e-08 -1.7752261e-07 -3.0779948e-08 1.5931786e-07 -330.25877 0 1026691 -330.25877 -330.25877 5.259266e-09 -8.6946972e-09 -7.5705803e-09 3.2043076e-08 -330.25877 0 Loop time of 0.894594 on 1 procs for 1216 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.24595733 -330.258773573 -330.258773573 Force two-norm initial, final = 1.80676 4.39296e-11 Force max component initial, final = 1.71961 3.96787e-11 Final line search alpha, max atom move = 1 3.96787e-11 Iterations, force evaluations = 1216 2432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74467 | 0.74467 | 0.74467 | 0.0 | 83.24 Neigh | 0.037256 | 0.037256 | 0.037256 | 0.0 | 4.16 Comm | 0.027899 | 0.027899 | 0.027899 | 0.0 | 3.12 Output | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.03 Modify | 0.0011036 | 0.0011036 | 0.0011036 | 0.0 | 0.12 Other | | 0.08341 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 98 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1026691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026691 -330.14971 -330.14971 525.78261 138.78437 -18.530738 1457.0942 -330.14971 0 1026700 -330.16107 -330.16107 -408.03554 185.64211 -574.71902 -835.02972 -330.16107 0 1026800 -330.16332 -330.16332 3.4740586 15.479525 1.2896858 -6.3470349 -330.16332 0 1026900 -330.16336 -330.16336 -0.33960647 -0.35182192 0.0079607874 -0.67495826 -330.16336 0 1027000 -330.16336 -330.16336 -0.20825732 0.0068564125 -0.2077726 -0.42385576 -330.16336 0 1027100 -330.16336 -330.16336 0.2465693 0.285885 0.38990068 0.063922235 -330.16336 0 1027200 -330.16336 -330.16336 0.023754105 0.027824189 0.0036354995 0.039802625 -330.16336 0 1027300 -330.16336 -330.16336 0.012647611 -0.016935072 0.039900221 0.014977683 -330.16336 0 1027400 -330.16336 -330.16336 0.019633949 -0.016175221 0.050045037 0.025032031 -330.16336 0 1027500 -330.16336 -330.16336 0.00032230861 0.00029942246 0.00034714801 0.00032035535 -330.16336 0 1027600 -330.16336 -330.16336 -2.1296824e-08 -9.3766036e-08 3.0743822e-08 -8.6825753e-10 -330.16336 0 1027672 -330.16336 -330.16336 -8.0471277e-09 1.9850159e-08 -1.4857555e-08 -2.9133987e-08 -330.16336 0 Loop time of 0.689666 on 1 procs for 981 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.149709391 -330.163361458 -330.163361458 Force two-norm initial, final = 1.88297 4.83773e-11 Force max component initial, final = 1.80551 3.60903e-11 Final line search alpha, max atom move = 1 3.60903e-11 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56735 | 0.56735 | 0.56735 | 0.0 | 82.26 Neigh | 0.037595 | 0.037595 | 0.037595 | 0.0 | 5.45 Comm | 0.021823 | 0.021823 | 0.021823 | 0.0 | 3.16 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.02 Modify | 0.0008316 | 0.0008316 | 0.0008316 | 0.0 | 0.12 Other | | 0.06191 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14729 ave 14729 max 14729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14729 Ave neighs/atom = 126.974 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 : 1027672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027672 -330.05401 -330.05401 518.77665 84.468786 13.68944 1458.1717 -330.05401 0 1027700 -330.0666 -330.0666 74.492071 30.726918 128.01842 64.730879 -330.0666 0 1027800 -330.06723 -330.06723 -0.013006 0.041017777 0.43522578 -0.51526155 -330.06723 0 1027900 -330.06723 -330.06723 -0.5121575 -1.0869656 0.022100377 -0.4716073 -330.06723 0 1028000 -330.06723 -330.06723 -0.52176751 -0.57088806 0.39808423 -1.3924987 -330.06723 0 1028100 -330.06723 -330.06723 -0.0038041597 0.0040890105 0.00042312371 -0.015924613 -330.06723 0 1028200 -330.06723 -330.06723 0.00047967751 0.0001891433 -0.00012945514 0.0013793444 -330.06723 0 1028300 -330.06723 -330.06723 1.7064903e-05 4.4173342e-05 2.7129234e-05 -2.0107866e-05 -330.06723 0 1028367 -330.06723 -330.06723 -8.8628386e-06 -7.6599156e-06 2.9451858e-05 -4.8380459e-05 -330.06723 0 Loop time of 0.482236 on 1 procs for 695 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.054013837 -330.067232382 -330.067232382 Force two-norm initial, final = 1.8783 7.20221e-08 Force max component initial, final = 1.80753 5.99574e-08 Final line search alpha, max atom move = 1 5.99574e-08 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39284 | 0.39284 | 0.39284 | 0.0 | 81.46 Neigh | 0.031087 | 0.031087 | 0.031087 | 0.0 | 6.45 Comm | 0.01542 | 0.01542 | 0.01542 | 0.0 | 3.20 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.02 Modify | 0.00054669 | 0.00054669 | 0.00054669 | 0.0 | 0.11 Other | | 0.04223 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 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 : 1028367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1028367 -329.96382 -329.96382 493.95207 44.020324 34.120723 1403.7152 -329.96382 0 1028400 -329.97516 -329.97516 -0.21243385 -78.034757 64.998797 12.398658 -329.97516 0 1028500 -329.97568 -329.97568 1.8755823 -4.434694 7.0300202 3.0314208 -329.97568 0 1028600 -329.97568 -329.97568 -0.4920572 0.18128549 -0.053702771 -1.6037543 -329.97568 0 1028700 -329.97568 -329.97568 -0.099003519 0.24160908 -0.60954964 0.070930008 -329.97568 0 1028800 -329.97568 -329.97568 0.28803882 0.53294088 -0.021780965 0.35295653 -329.97568 0 1028900 -329.97568 -329.97568 -2.35451e-05 0.00044005442 -0.0010754014 0.00056471172 -329.97568 0 1029000 -329.97568 -329.97568 -1.4061901e-07 2.2343437e-07 1.887894e-06 -2.5331854e-06 -329.97568 0 1029100 -329.97568 -329.97568 -1.5431316e-08 -2.2747098e-07 -1.0917451e-06 1.2729221e-06 -329.97568 0 1029101 -329.97568 -329.97568 6.2021543e-08 2.1543135e-07 1.264189e-07 -1.5578562e-07 -329.97568 0 Loop time of 0.524048 on 1 procs for 734 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.963819736 -329.975682989 -329.975682989 Force two-norm initial, final = 1.80528 8.54592e-10 Force max component initial, final = 1.7407 2.67309e-10 Final line search alpha, max atom move = 1 2.67309e-10 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43802 | 0.43802 | 0.43802 | 0.0 | 83.58 Neigh | 0.020087 | 0.020087 | 0.020087 | 0.0 | 3.83 Comm | 0.016216 | 0.016216 | 0.016216 | 0.0 | 3.09 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.03 Modify | 0.00065327 | 0.00065327 | 0.00065327 | 0.0 | 0.12 Other | | 0.04894 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 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 : 1029101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1029101 -329.88211 -329.88211 452.46193 11.270472 43.983025 1302.1323 -329.88211 0 1029200 -329.892 -329.892 5.9028854 5.9304385 9.3745492 2.4036686 -329.892 0 1029300 -329.89205 -329.89205 0.47023272 0.42224119 -0.49675482 1.4852118 -329.89205 0 1029400 -329.89205 -329.89205 -0.092881172 -0.041429722 -0.30753801 0.070324215 -329.89205 0 1029500 -329.89205 -329.89205 0.098236856 0.085996329 0.079938748 0.12877549 -329.89205 0 1029600 -329.89205 -329.89205 0.00029683792 0.0088271146 -0.010360942 0.002424341 -329.89205 0 1029657 -329.89205 -329.89205 -0.00012680505 -0.00012900402 -0.00012490663 -0.00012650451 -329.89205 0 Loop time of 0.419231 on 1 procs for 556 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 = -329.882113564 -329.892052384 -329.892052384 Force two-norm initial, final = 1.67333 3.11187e-07 Force max component initial, final = 1.61535 1.60123e-07 Final line search alpha, max atom move = 1 1.60123e-07 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3405 | 0.3405 | 0.3405 | 0.0 | 81.22 Neigh | 0.026175 | 0.026175 | 0.026175 | 0.0 | 6.24 Comm | 0.013486 | 0.013486 | 0.013486 | 0.0 | 3.22 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00050163 | 0.00050163 | 0.00050163 | 0.0 | 0.12 Other | | 0.03847 | | | 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: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 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 : 1029657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1029657 -329.90578 -329.90578 -68.464816 -25.37028 30.661799 -210.68597 -329.90578 0 1029700 -329.90604 -329.90604 -6.8324676 24.243673 -10.333396 -34.407679 -329.90604 0 1029800 -329.90605 -329.90605 0.93182984 1.407148 0.88183827 0.50650326 -329.90605 0 1029900 -329.90605 -329.90605 0.38501201 0.38237011 0.53548455 0.23718137 -329.90605 0 1030000 -329.90605 -329.90605 0.014533401 0.038290371 -0.00062259372 0.0059324259 -329.90605 0 1030100 -329.90605 -329.90605 -0.0029999078 -0.0031282893 -0.0026399741 -0.0032314601 -329.90605 0 1030200 -329.90605 -329.90605 -0.00010853105 -8.0366572e-05 -0.00014404283 -0.00010118373 -329.90605 0 1030208 -329.90605 -329.90605 0.00012490039 0.00030472162 0.00018710369 -0.00011712415 -329.90605 0 Loop time of 0.374713 on 1 procs for 551 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 = -329.905775847 -329.906045389 -329.906045389 Force two-norm initial, final = 0.274037 4.71031e-07 Force max component initial, final = 0.26146 3.78137e-07 Final line search alpha, max atom move = 1 3.78137e-07 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31775 | 0.31775 | 0.31775 | 0.0 | 84.80 Neigh | 0.010577 | 0.010577 | 0.010577 | 0.0 | 2.82 Comm | 0.01133 | 0.01133 | 0.01133 | 0.0 | 3.02 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.03 Modify | 0.00045252 | 0.00045252 | 0.00045252 | 0.0 | 0.12 Other | | 0.03451 | | | 9.21 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: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 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 : 1030208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1030208 -329.82436 -329.82436 394.90746 -22.171661 49.274113 1157.6199 -329.82436 0 1030300 -329.83208 -329.83208 0.084077765 -0.90927341 2.682255 -1.5207483 -329.83208 0 1030400 -329.83211 -329.83211 -1.0655791 -0.84651981 -0.59286211 -1.7573553 -329.83211 0 1030500 -329.83211 -329.83211 -0.81332942 -1.4727019 -1.2042084 0.23692203 -329.83211 0 1030600 -329.83211 -329.83211 -0.42914185 -0.57861912 -0.33458136 -0.37422506 -329.83211 0 1030700 -329.83211 -329.83211 -0.24086621 -0.032867279 -0.3494999 -0.34023144 -329.83211 0 1030800 -329.83211 -329.83211 -0.13337606 -0.21832996 -0.12196519 -0.059833016 -329.83211 0 1030900 -329.83211 -329.83211 -0.06407194 -0.050487918 -0.053206928 -0.088520974 -329.83211 0 1030946 -329.83211 -329.83211 0.0010654219 0.0069085867 0.017707567 -0.021419888 -329.83211 0 Loop time of 0.533562 on 1 procs for 738 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.824358018 -329.832113357 -329.832113357 Force two-norm initial, final = 1.48766 5.11502e-05 Force max component initial, final = 1.43651 2.6577e-05 Final line search alpha, max atom move = 1 2.6577e-05 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43999 | 0.43999 | 0.43999 | 0.0 | 82.46 Neigh | 0.027512 | 0.027512 | 0.027512 | 0.0 | 5.16 Comm | 0.016698 | 0.016698 | 0.016698 | 0.0 | 3.13 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00064588 | 0.00064588 | 0.00064588 | 0.0 | 0.12 Other | | 0.04861 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 82 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1030946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1030946 -329.7625 -329.7625 331.22474 -46.973567 40.547881 1000.0999 -329.7625 0 1031000 -329.76811 -329.76811 13.148998 47.818909 35.694413 -44.066326 -329.76811 0 1031100 -329.7682 -329.7682 -1.3776568 -3.5324873 -1.2798338 0.6793507 -329.7682 0 1031200 -329.76821 -329.76821 0.59665604 0.31869306 0.98459878 0.48667627 -329.76821 0 1031300 -329.76821 -329.76821 -1.2641818 -0.68949639 -1.4928286 -1.6102206 -329.76821 0 1031400 -329.76821 -329.76821 0.0020536386 0.052910677 0.12991995 -0.17666971 -329.76821 0 1031500 -329.76821 -329.76821 0.0067603948 0.0044873563 0.0031496652 0.012644163 -329.76821 0 1031600 -329.76821 -329.76821 0.0023028336 0.0023528413 0.0022307336 0.0023249258 -329.76821 0 1031700 -329.76821 -329.76821 5.9951464e-06 -6.1043092e-07 8.2190925e-06 1.0376778e-05 -329.76821 0 1031800 -329.76821 -329.76821 4.461572e-10 -1.8488149e-09 4.3954486e-09 -1.2081621e-09 -329.76821 0 1031857 -329.76821 -329.76821 -2.0271898e-09 -2.3762837e-09 1.6775483e-09 -5.3828341e-09 -329.76821 0 Loop time of 0.67705 on 1 procs for 911 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.76249645 -329.768207297 -329.768207297 Force two-norm initial, final = 1.28581 8.72856e-12 Force max component initial, final = 1.24145 6.68111e-12 Final line search alpha, max atom move = 1 6.68111e-12 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56209 | 0.56209 | 0.56209 | 0.0 | 83.02 Neigh | 0.029589 | 0.029589 | 0.029589 | 0.0 | 4.37 Comm | 0.021187 | 0.021187 | 0.021187 | 0.0 | 3.13 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.02 Modify | 0.00082088 | 0.00082088 | 0.00082088 | 0.0 | 0.12 Other | | 0.06321 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 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 : 1031857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031857 -329.71042 -329.71042 264.79213 -62.523155 27.263889 829.63567 -329.71042 0 1031900 -329.7142 -329.7142 4.9016536 2.5141855 10.796649 1.3941263 -329.7142 0 1032000 -329.71432 -329.71432 -5.0750636 -7.8101278 6.1242102 -13.539273 -329.71432 0 1032100 -329.71433 -329.71433 -0.090560845 -0.074060801 -0.092371327 -0.10525041 -329.71433 0 1032200 -329.71433 -329.71433 -0.0067255646 0.0022044588 -0.049900419 0.027519267 -329.71433 0 1032300 -329.71433 -329.71433 -0.0029990847 -0.0036538209 -0.0080206765 0.0026772433 -329.71433 0 1032400 -329.71433 -329.71433 -0.0079038241 -0.0062260491 -0.0059737314 -0.011511692 -329.71433 0 1032500 -329.71433 -329.71433 -0.00026203307 -0.00010093858 -0.00099875632 0.00031359569 -329.71433 0 1032581 -329.71433 -329.71433 4.5083524e-06 0.00056974487 -0.00057085942 1.463961e-05 -329.71433 0 Loop time of 0.547924 on 1 procs for 724 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.710423461 -329.714327975 -329.714327975 Force two-norm initial, final = 1.06791 1.02541e-06 Force max component initial, final = 1.03013 7.08955e-07 Final line search alpha, max atom move = 1 7.08955e-07 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44218 | 0.44218 | 0.44218 | 0.0 | 80.70 Neigh | 0.037773 | 0.037773 | 0.037773 | 0.0 | 6.89 Comm | 0.017758 | 0.017758 | 0.017758 | 0.0 | 3.24 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.02 Modify | 0.00065708 | 0.00065708 | 0.00065708 | 0.0 | 0.12 Other | | 0.04944 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 104 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1032581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1032581 -329.66799 -329.66799 203.56631 -60.23059 14.151185 656.77834 -329.66799 0 1032600 -329.67019 -329.67019 -8.5010081 -25.608031 -6.0495533 6.1545605 -329.67019 0 1032700 -329.67043 -329.67043 -0.031982418 -0.22126332 -0.22797115 0.35328721 -329.67043 0 1032800 -329.67044 -329.67044 0.060112141 0.094140809 0.097279193 -0.01108358 -329.67044 0 1032877 -329.67044 -329.67044 -0.00094444566 0.0028768558 -0.0073495443 0.0016393515 -329.67044 0 Loop time of 0.235145 on 1 procs for 296 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 = -329.66798562 -329.670435218 -329.670435218 Force two-norm initial, final = 0.846238 1.8655e-05 Force max component initial, final = 0.815685 9.12918e-06 Final line search alpha, max atom move = 1 9.12918e-06 Iterations, force evaluations = 296 592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18094 | 0.18094 | 0.18094 | 0.0 | 76.95 Neigh | 0.025776 | 0.025776 | 0.025776 | 0.0 | 10.96 Comm | 0.0080547 | 0.0080547 | 0.0080547 | 0.0 | 3.43 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.02 Modify | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.12 Other | | 0.02004 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 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 : 1032877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1032877 -329.63543 -329.63543 151.59672 -37.027618 4.0655359 487.75225 -329.63543 0 1032900 -329.63672 -329.63672 9.2056255 4.5121736 13.243613 9.8610897 -329.63672 0 1033000 -329.63679 -329.63679 0.045436749 0.30101682 -1.1040566 0.93935005 -329.63679 0 1033100 -329.63679 -329.63679 -0.047562802 -0.071371515 -0.17972641 0.10840952 -329.63679 0 1033200 -329.63679 -329.63679 0.06542724 0.042109668 0.1411107 0.013061348 -329.63679 0 1033300 -329.63679 -329.63679 -0.16307541 -0.23446212 -0.098850629 -0.1559135 -329.63679 0 1033400 -329.63679 -329.63679 -2.2535097e-05 -4.1408654e-05 -0.00012508092 9.8884281e-05 -329.63679 0 1033500 -329.63679 -329.63679 -8.9657101e-06 1.9167108e-05 -5.3340043e-05 7.275805e-06 -329.63679 0 1033600 -329.63679 -329.63679 5.3135996e-08 1.8911931e-06 1.760576e-06 -3.4923612e-06 -329.63679 0 1033700 -329.63679 -329.63679 1.3778816e-09 1.6205075e-09 2.6008974e-09 -8.7760222e-11 -329.63679 0 1033754 -329.63679 -329.63679 2.8647366e-09 2.2386132e-09 3.1222364e-09 3.2333603e-09 -329.63679 0 Loop time of 0.612461 on 1 procs for 877 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.635425829 -329.636789816 -329.636789816 Force two-norm initial, final = 0.627685 7.53347e-12 Force max component initial, final = 0.60587 4.01616e-12 Final line search alpha, max atom move = 1 4.01616e-12 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51693 | 0.51693 | 0.51693 | 0.0 | 84.40 Neigh | 0.019712 | 0.019712 | 0.019712 | 0.0 | 3.22 Comm | 0.018676 | 0.018676 | 0.018676 | 0.0 | 3.05 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.03 Modify | 0.00070667 | 0.00070667 | 0.00070667 | 0.0 | 0.12 Other | | 0.05626 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14669 ave 14669 max 14669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14669 Ave neighs/atom = 126.457 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 : 1033754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1033754 -329.61342 -329.61342 105.52321 -4.3187561 -1.5770502 322.46545 -329.61342 0 1033800 -329.61401 -329.61401 -2.1353585 -1.6664045 1.7146975 -6.4543685 -329.61401 0 1033900 -329.61402 -329.61402 -0.93326025 1.1858899 -3.7026783 -0.28299237 -329.61402 0 1034000 -329.61403 -329.61403 1.3300444 1.6624482 1.6537022 0.67398279 -329.61403 0 1034100 -329.61403 -329.61403 -0.018627853 -0.97759072 0.61382517 0.30788198 -329.61403 0 1034200 -329.61403 -329.61403 -0.32421636 -0.42801693 -0.26697448 -0.27765766 -329.61403 0 1034235 -329.61403 -329.61403 -0.039563253 -0.01808523 -0.048701944 -0.051902585 -329.61403 0 Loop time of 0.335062 on 1 procs for 481 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.613415535 -329.614026393 -329.614026393 Force two-norm initial, final = 0.414128 9.21253e-05 Force max component initial, final = 0.400609 6.44788e-05 Final line search alpha, max atom move = 1 6.44788e-05 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28053 | 0.28053 | 0.28053 | 0.0 | 83.73 Neigh | 0.013523 | 0.013523 | 0.013523 | 0.0 | 4.04 Comm | 0.010266 | 0.010266 | 0.010266 | 0.0 | 3.06 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00043917 | 0.00043917 | 0.00043917 | 0.0 | 0.13 Other | | 0.03022 | | | 9.02 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: 14665 ave 14665 max 14665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14665 Ave neighs/atom = 126.422 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 : 1034235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1034235 -329.60274 -329.60274 54.613051 11.472078 -2.7660817 155.13316 -329.60274 0 1034300 -329.60289 -329.60289 2.7440872 -9.2307526 12.07768 5.3853343 -329.60289 0 1034400 -329.60289 -329.60289 0.27839833 0.30834146 0.12919632 0.39765722 -329.60289 0 1034500 -329.60289 -329.60289 0.44472686 0.15731154 0.46837259 0.70849645 -329.60289 0 1034600 -329.60289 -329.60289 0.39936135 0.73677827 0.41837885 0.042926912 -329.60289 0 1034700 -329.60289 -329.60289 0.080194732 0.06425855 0.095182435 0.081143212 -329.60289 0 1034800 -329.60289 -329.60289 -0.00078359275 -0.00034482713 -0.0028224478 0.00081649673 -329.60289 0 1034900 -329.60289 -329.60289 -0.00041523258 -7.0785786e-05 -0.00052414812 -0.00065076384 -329.60289 0 1034913 -329.60289 -329.60289 -0.00067485104 -0.0010112472 -0.00052292371 -0.00049038223 -329.60289 0 Loop time of 0.458975 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 = -329.602736752 -329.60289169 -329.60289169 Force two-norm initial, final = 0.200307 1.55027e-06 Force max component initial, final = 0.192745 1.25648e-06 Final line search alpha, max atom move = 1 1.25648e-06 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39368 | 0.39368 | 0.39368 | 0.0 | 85.77 Neigh | 0.0089843 | 0.0089843 | 0.0089843 | 0.0 | 1.96 Comm | 0.013666 | 0.013666 | 0.013666 | 0.0 | 2.98 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.03 Modify | 0.00055695 | 0.00055695 | 0.00055695 | 0.0 | 0.12 Other | | 0.04197 | | | 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: 14665 ave 14665 max 14665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14665 Ave neighs/atom = 126.422 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 : 1034913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1034913 -329.6038 -329.6038 -5.722478 -0.57984622 -1.0457936 -15.541794 -329.6038 0 1035000 -329.60382 -329.60382 0.55527205 0.27284173 1.5375965 -0.14462205 -329.60382 0 1035100 -329.60382 -329.60382 0.41072531 0.53726774 0.35811106 0.33679714 -329.60382 0 1035200 -329.60382 -329.60382 0.016281897 0.012179832 -0.0097863709 0.04645223 -329.60382 0 1035300 -329.60382 -329.60382 0.0060023749 0.0034807394 0.0050166448 0.0095097406 -329.60382 0 1035400 -329.60382 -329.60382 1.4363394e-05 -2.1195773e-06 -1.1712472e-05 5.6922232e-05 -329.60382 0 1035500 -329.60382 -329.60382 8.8385659e-06 9.4355475e-06 8.4478659e-06 8.6322843e-06 -329.60382 0 1035600 -329.60382 -329.60382 1.0663914e-08 1.4781351e-08 8.4952911e-09 8.7151006e-09 -329.60382 0 1035628 -329.60382 -329.60382 2.228739e-08 2.8173648e-08 3.0039426e-08 8.6490963e-09 -329.60382 0 Loop time of 0.502935 on 1 procs for 715 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.603801584 -329.603816081 -329.603816081 Force two-norm initial, final = 0.025057 5.40849e-11 Force max component initial, final = 0.0193109 3.73242e-11 Final line search alpha, max atom move = 1 3.73242e-11 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43727 | 0.43727 | 0.43727 | 0.0 | 86.94 Neigh | 0.002527 | 0.002527 | 0.002527 | 0.0 | 0.50 Comm | 0.014482 | 0.014482 | 0.014482 | 0.0 | 2.88 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.03 Modify | 0.0006125 | 0.0006125 | 0.0006125 | 0.0 | 0.12 Other | | 0.04789 | | | 9.52 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: 14661 ave 14661 max 14661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14661 Ave neighs/atom = 126.388 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 : 1035628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035628 -329.61656 -329.61656 -63.117568 -10.289152 0.6389144 -179.70247 -329.61656 0 1035700 -329.61677 -329.61677 -3.1863897 -3.5892221 -3.0364501 -2.9334969 -329.61677 0 1035800 -329.61677 -329.61677 0.0013322733 -0.015555864 0.0095143578 0.010038326 -329.61677 0 1035900 -329.61677 -329.61677 0.0010323503 0.0045249592 -0.001382818 -4.5090486e-05 -329.61677 0 1036000 -329.61677 -329.61677 0.0001144572 0.002376166 0.0019693029 -0.0040020974 -329.61677 0 1036100 -329.61677 -329.61677 5.2213077e-08 -1.7391096e-07 1.0402993e-07 2.2652027e-07 -329.61677 0 1036189 -329.61677 -329.61677 -1.6150742e-08 -2.3762215e-08 -1.2487719e-08 -1.2202291e-08 -329.61677 0 Loop time of 0.4024 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 = -329.616564921 -329.616770728 -329.616770728 Force two-norm initial, final = 0.231343 3.77711e-11 Force max component initial, final = 0.223282 2.95231e-11 Final line search alpha, max atom move = 1 2.95231e-11 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34172 | 0.34172 | 0.34172 | 0.0 | 84.92 Neigh | 0.010532 | 0.010532 | 0.010532 | 0.0 | 2.62 Comm | 0.012037 | 0.012037 | 0.012037 | 0.0 | 2.99 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.03 Modify | 0.00051236 | 0.00051236 | 0.00051236 | 0.0 | 0.13 Other | | 0.03748 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14664 ave 14664 max 14664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14664 Ave neighs/atom = 126.414 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 : 1036189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1036189 -329.64059 -329.64059 -107.57461 7.9352229 -0.4533755 -330.20568 -329.64059 0 1036200 -329.64119 -329.64119 -110.35317 -143.43127 -152.30911 -35.319131 -329.64119 0 1036300 -329.64127 -329.64127 1.677218 2.3781145 1.8464247 0.80711488 -329.64127 0 1036400 -329.64127 -329.64127 -0.042708567 -0.18620901 0.06823825 -0.010154941 -329.64127 0 1036483 -329.64127 -329.64127 0.009986081 0.021161579 0.0081756936 0.00062097095 -329.64127 0 Loop time of 0.219966 on 1 procs for 294 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.640590348 -329.641273386 -329.641273386 Force two-norm initial, final = 0.424108 4.71972e-05 Force max component initial, final = 0.410259 2.62887e-05 Final line search alpha, max atom move = 1 2.62887e-05 Iterations, force evaluations = 294 588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17812 | 0.17812 | 0.17812 | 0.0 | 80.98 Neigh | 0.015299 | 0.015299 | 0.015299 | 0.0 | 6.96 Comm | 0.0069883 | 0.0069883 | 0.0069883 | 0.0 | 3.18 Output | 5.4359e-05 | 5.4359e-05 | 5.4359e-05 | 0.0 | 0.02 Modify | 0.00026679 | 0.00026679 | 0.00026679 | 0.0 | 0.12 Other | | 0.01924 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14675 ave 14675 max 14675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14675 Ave neighs/atom = 126.509 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 : 1036483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1036483 -329.67518 -329.67518 -146.86661 38.379827 -5.9041734 -473.07548 -329.67518 0 1036500 -329.67647 -329.67647 -8.914652 -20.757201 6.7839322 -12.770687 -329.67647 0 1036600 -329.67661 -329.67661 -0.046931896 -0.12605136 1.2391233 -1.2538676 -329.67661 0 1036700 -329.67661 -329.67661 -0.035380763 0.13352929 -0.066619701 -0.17305188 -329.67661 0 1036800 -329.67661 -329.67661 0.10902501 0.12122682 0.1955486 0.010299619 -329.67661 0 1036900 -329.67661 -329.67661 -0.0093668212 -0.009860114 -0.0087455469 -0.0094948026 -329.67661 0 1037000 -329.67661 -329.67661 -9.9159376e-05 -0.00033379679 0.0002018795 -0.00016556084 -329.67661 0 1037100 -329.67661 -329.67661 -2.8396731e-06 4.1290746e-06 -1.4733178e-05 2.0850842e-06 -329.67661 0 1037200 -329.67661 -329.67661 2.7059985e-09 -1.865159e-07 2.4291805e-07 -4.8284149e-08 -329.67661 0 1037300 -329.67661 -329.67661 8.863648e-10 5.3048544e-09 -3.4256972e-09 7.7993719e-10 -329.67661 0 1037303 -329.67661 -329.67661 -3.0231171e-08 -7.1072787e-09 5.9182171e-08 -1.4276841e-07 -329.67661 0 Loop time of 0.614704 on 1 procs for 820 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.675183789 -329.676609227 -329.676609227 Force two-norm initial, final = 0.609197 1.92593e-10 Force max component initial, final = 0.587705 1.77372e-10 Final line search alpha, max atom move = 1 1.77372e-10 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51249 | 0.51249 | 0.51249 | 0.0 | 83.37 Neigh | 0.026029 | 0.026029 | 0.026029 | 0.0 | 4.23 Comm | 0.018685 | 0.018685 | 0.018685 | 0.0 | 3.04 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.03 Modify | 0.00072646 | 0.00072646 | 0.00072646 | 0.0 | 0.12 Other | | 0.05661 | | | 9.21 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: 14681 ave 14681 max 14681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14681 Ave neighs/atom = 126.56 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 : 1037303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037303 -329.71986 -329.71986 -192.3216 55.445848 -15.395982 -617.01468 -329.71986 0 1037400 -329.72231 -329.72231 10.024247 16.289435 4.8378401 8.9454658 -329.72231 0 1037500 -329.72233 -329.72233 1.8468373 3.0672437 2.1675178 0.3057503 -329.72233 0 1037600 -329.72233 -329.72233 0.22290056 0.30492795 0.73344137 -0.36966763 -329.72233 0 1037700 -329.72233 -329.72233 0.26448894 0.2675661 0.25659477 0.26930595 -329.72233 0 1037800 -329.72233 -329.72233 -0.00054799029 -0.00047440701 -0.00067511787 -0.000494446 -329.72233 0 1037900 -329.72233 -329.72233 -3.4563924e-06 -2.334176e-06 -3.4490216e-06 -4.5859798e-06 -329.72233 0 1038000 -329.72233 -329.72233 -3.8864656e-08 8.5107637e-08 1.0618162e-07 -3.0788323e-07 -329.72233 0 1038100 -329.72233 -329.72233 1.4729022e-09 -7.9684783e-09 -1.8255234e-09 1.4212708e-08 -329.72233 0 1038110 -329.72233 -329.72233 6.7093317e-09 8.1487019e-09 8.6861654e-09 3.2931279e-09 -329.72233 0 Loop time of 0.586669 on 1 procs for 807 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.719855305 -329.722328817 -329.722328817 Force two-norm initial, final = 0.79499 1.59004e-11 Force max component initial, final = 0.766416 1.07876e-11 Final line search alpha, max atom move = 1 1.07876e-11 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48859 | 0.48859 | 0.48859 | 0.0 | 83.28 Neigh | 0.026024 | 0.026024 | 0.026024 | 0.0 | 4.44 Comm | 0.017983 | 0.017983 | 0.017983 | 0.0 | 3.07 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00073123 | 0.00073123 | 0.00073123 | 0.0 | 0.12 Other | | 0.0532 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 1038110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038110 -329.77465 -329.77465 -246.82368 50.803607 -27.312541 -763.96211 -329.77465 0 1038200 -329.77848 -329.77848 -2.3246153 7.3087372 -8.3747063 -5.907877 -329.77848 0 1038300 -329.77852 -329.77852 -0.694774 -1.2529693 -0.011428827 -0.81992385 -329.77852 0 1038400 -329.77852 -329.77852 -0.1885981 -0.60617931 0.32845494 -0.28806991 -329.77852 0 1038500 -329.77852 -329.77852 -0.014332455 -0.014005739 -0.015310956 -0.01368067 -329.77852 0 1038600 -329.77852 -329.77852 1.2595434e-06 3.1083841e-05 4.4008412e-05 -7.1313623e-05 -329.77852 0 1038700 -329.77852 -329.77852 3.8995301e-07 4.644166e-07 3.0962292e-07 3.958195e-07 -329.77852 0 1038800 -329.77852 -329.77852 -1.3913482e-08 -1.500089e-08 -2.0556106e-08 -6.1834503e-09 -329.77852 0 1038815 -329.77852 -329.77852 6.4030129e-08 7.8078726e-08 5.5655099e-08 5.8356562e-08 -329.77852 0 Loop time of 0.535549 on 1 procs for 705 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.774646797 -329.778519332 -329.778519332 Force two-norm initial, final = 0.982521 1.3955e-10 Force max component initial, final = 0.94877 9.69314e-11 Final line search alpha, max atom move = 1 9.69314e-11 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42739 | 0.42739 | 0.42739 | 0.0 | 79.80 Neigh | 0.044137 | 0.044137 | 0.044137 | 0.0 | 8.24 Comm | 0.01712 | 0.01712 | 0.01712 | 0.0 | 3.20 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00061202 | 0.00061202 | 0.00061202 | 0.0 | 0.11 Other | | 0.04617 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 120 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1038815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038815 -329.8401 -329.8401 -305.31102 30.316288 -38.829509 -907.41984 -329.8401 0 1038900 -329.84564 -329.84564 7.1580629 19.097895 -9.0180936 11.394388 -329.84564 0 1039000 -329.84569 -329.84569 -1.079135 -1.5497787 0.1056733 -1.7932997 -329.84569 0 1039100 -329.84569 -329.84569 -0.11180719 -0.1871522 0.059339491 -0.20760886 -329.84569 0 1039200 -329.84569 -329.84569 -0.035658042 -0.015390104 0.079346363 -0.17093038 -329.84569 0 1039300 -329.84569 -329.84569 0.00073090465 -0.0094247067 -0.00044757893 0.012065 -329.84569 0 1039400 -329.84569 -329.84569 0.0044848824 0.0093904311 -0.00024267163 0.0043068878 -329.84569 0 1039500 -329.84569 -329.84569 -9.3566737e-05 4.9348722e-05 -0.00010876814 -0.00022128079 -329.84569 0 1039600 -329.84569 -329.84569 9.4926579e-08 3.6232984e-07 8.8914746e-07 -9.6669756e-07 -329.84569 0 1039700 -329.84569 -329.84569 -2.9877207e-08 -3.8447826e-08 -3.0241919e-08 -2.0941877e-08 -329.84569 0 Loop time of 0.619235 on 1 procs for 885 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.840095617 -329.845687864 -329.845687864 Force two-norm initial, final = 1.16517 6.98205e-11 Force max component initial, final = 1.12666 4.77164e-11 Final line search alpha, max atom move = 1 4.77164e-11 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51137 | 0.51137 | 0.51137 | 0.0 | 82.58 Neigh | 0.03399 | 0.03399 | 0.03399 | 0.0 | 5.49 Comm | 0.019012 | 0.019012 | 0.019012 | 0.0 | 3.07 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00074244 | 0.00074244 | 0.00074244 | 0.0 | 0.12 Other | | 0.05397 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 1039700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1039700 -329.91673 -329.91673 -357.15139 5.548307 -45.635408 -1031.3671 -329.91673 0 1039800 -329.92414 -329.92414 -2.6055906 -3.4652163 -0.31221524 -4.0393403 -329.92414 0 1039900 -329.92417 -329.92417 0.59940038 0.25513397 0.098599228 1.4444679 -329.92417 0 1040000 -329.92417 -329.92417 0.68195822 1.7126584 0.59719356 -0.26397727 -329.92417 0 1040100 -329.92417 -329.92417 0.17041095 0.49356353 0.25687111 -0.23920181 -329.92417 0 1040200 -329.92417 -329.92417 -0.013206742 -0.34153811 -0.1789873 0.48090519 -329.92417 0 1040300 -329.92417 -329.92417 0.074599689 -0.0080806422 0.048560576 0.18331913 -329.92417 0 1040400 -329.92417 -329.92417 -0.24202738 -0.29826269 -0.28004887 -0.14777058 -329.92417 0 1040500 -329.92417 -329.92417 0.011249547 0.014141149 0.0040858424 0.01552165 -329.92417 0 1040600 -329.92417 -329.92417 0.0012951646 0.00084996876 0.0031904185 -0.00015489351 -329.92417 0 1040700 -329.92417 -329.92417 5.7274859e-05 0.00013546124 3.5254649e-05 1.1086895e-06 -329.92417 0 1040800 -329.92417 -329.92417 -7.253807e-07 -3.272333e-06 1.6602083e-06 -5.6401745e-07 -329.92417 0 1040900 -329.92417 -329.92417 3.5001946e-08 6.6373751e-08 1.1170457e-07 -7.3072485e-08 -329.92417 0 1040903 -329.92417 -329.92417 1.3037866e-08 2.2373566e-08 9.9397038e-09 6.8003274e-09 -329.92417 0 Loop time of 0.869201 on 1 procs for 1203 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.91672538 -329.924166691 -329.924166691 Force two-norm initial, final = 1.32401 3.85277e-11 Force max component initial, final = 1.28018 2.77571e-11 Final line search alpha, max atom move = 1 2.77571e-11 Iterations, force evaluations = 1203 2406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73821 | 0.73821 | 0.73821 | 0.0 | 84.93 Neigh | 0.02266 | 0.02266 | 0.02266 | 0.0 | 2.61 Comm | 0.02599 | 0.02599 | 0.02599 | 0.0 | 2.99 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.02 Modify | 0.0011024 | 0.0011024 | 0.0011024 | 0.0 | 0.13 Other | | 0.08103 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 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 : 1040903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1040903 -330.00397 -330.00397 -390.60348 -12.683861 -43.373843 -1115.7527 -330.00397 0 1041000 -330.01296 -330.01296 -44.380154 -53.922481 -41.319053 -37.898927 -330.01296 0 1041100 -330.01304 -330.01304 -6.212155 -2.9230774 -6.9738225 -8.739565 -330.01304 0 1041200 -330.01304 -330.01304 -1.5313972 -1.6132025 -1.0854433 -1.8955457 -330.01304 0 1041300 -330.01304 -330.01304 -0.078843758 -0.45868363 0.56167674 -0.33952438 -330.01304 0 1041400 -330.01304 -330.01304 -0.011333322 -0.029158267 -0.010777336 0.0059356365 -330.01304 0 1041442 -330.01304 -330.01304 -0.026249769 -0.071155942 -0.017052862 0.0094594984 -330.01304 0 Loop time of 0.420487 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 = -330.003965452 -330.013039082 -330.013039082 Force two-norm initial, final = 1.4335 9.42477e-05 Force max component initial, final = 1.38445 8.82431e-05 Final line search alpha, max atom move = 1 8.82431e-05 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31755 | 0.31755 | 0.31755 | 0.0 | 75.52 Neigh | 0.053914 | 0.053914 | 0.053914 | 0.0 | 12.82 Comm | 0.014251 | 0.014251 | 0.014251 | 0.0 | 3.39 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00045514 | 0.00045514 | 0.00045514 | 0.0 | 0.11 Other | | 0.03424 | | | 8.14 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: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 146 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 : 1041442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1041442 -330.09914 -330.09914 -404.30276 -28.957793 -32.122585 -1151.8279 -330.09914 0 1041500 -330.10916 -330.10916 -29.336027 -41.06772 -10.532276 -36.408085 -330.10916 0 1041600 -330.10936 -330.10936 -1.021503 -1.3214607 -1.6189553 -0.12409294 -330.10936 0 1041700 -330.10936 -330.10936 -0.47489886 -0.55069013 -0.75600937 -0.11799707 -330.10936 0 1041800 -330.10936 -330.10936 1.2212741 3.146225 -0.42931352 0.94691096 -330.10936 0 1041900 -330.10936 -330.10936 -0.0029934797 -0.0010231534 -0.0030735481 -0.0048837377 -330.10936 0 1042000 -330.10936 -330.10936 -0.038936453 -0.053338371 -0.02716758 -0.036303407 -330.10936 0 1042100 -330.10936 -330.10936 -0.00011239128 8.8941459e-05 -0.00054371802 0.00011760273 -330.10936 0 1042200 -330.10936 -330.10936 -2.1808095e-06 2.833312e-06 -8.3682462e-06 -1.0074943e-06 -330.10936 0 1042300 -330.10936 -330.10936 -3.9474112e-08 -7.0658652e-09 -9.9836847e-08 -1.1519623e-08 -330.10936 0 Loop time of 0.6208 on 1 procs for 858 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.09914406 -330.109359173 -330.109359173 Force two-norm initial, final = 1.48204 1.25308e-10 Force max component initial, final = 1.4287 1.23792e-10 Final line search alpha, max atom move = 1 1.23792e-10 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52018 | 0.52018 | 0.52018 | 0.0 | 83.79 Neigh | 0.024634 | 0.024634 | 0.024634 | 0.0 | 3.97 Comm | 0.018718 | 0.018718 | 0.018718 | 0.0 | 3.02 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.02 Modify | 0.00075626 | 0.00075626 | 0.00075626 | 0.0 | 0.12 Other | | 0.05638 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 70 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1042300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1042300 -330.19762 -330.19762 -404.05442 -56.570251 -14.497459 -1141.0955 -330.19762 0 1042400 -330.20829 -330.20829 -2.5967104 11.601758 -10.008309 -9.3835809 -330.20829 0 1042500 -330.20833 -330.20833 0.093800819 0.38544127 0.10798369 -0.2120225 -330.20833 0 1042600 -330.20833 -330.20833 0.16185082 0.078483198 0.0082012307 0.39886803 -330.20833 0 1042700 -330.20833 -330.20833 0.053377228 0.022386568 0.045873544 0.091871571 -330.20833 0 1042800 -330.20833 -330.20833 -0.00089745382 -0.0033294358 0.0024196152 -0.0017825408 -330.20833 0 1042900 -330.20833 -330.20833 -3.0937126e-05 0.00017435953 -0.00067365198 0.00040648107 -330.20833 0 1043000 -330.20833 -330.20833 1.2209791e-05 0.00011609262 7.2775368e-05 -0.00015223862 -330.20833 0 1043100 -330.20833 -330.20833 -1.3472758e-09 -4.5968517e-09 3.7670739e-09 -3.2120497e-09 -330.20833 0 1043146 -330.20833 -330.20833 -1.3087452e-08 -4.0902989e-08 9.6969084e-09 -8.0562745e-09 -330.20833 0 Loop time of 0.612599 on 1 procs for 846 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.197617302 -330.208328204 -330.208328204 Force two-norm initial, final = 1.47164 5.37907e-11 Force max component initial, final = 1.41488 5.06879e-11 Final line search alpha, max atom move = 1 5.06879e-11 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49917 | 0.49917 | 0.49917 | 0.0 | 81.48 Neigh | 0.040925 | 0.040925 | 0.040925 | 0.0 | 6.68 Comm | 0.019186 | 0.019186 | 0.019186 | 0.0 | 3.13 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.03 Modify | 0.00070643 | 0.00070643 | 0.00070643 | 0.0 | 0.12 Other | | 0.05245 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 120 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 : 1043146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043146 -330.29327 -330.29327 -385.89659 -94.069216 12.148279 -1075.7688 -330.29327 0 1043200 -330.30333 -330.30333 -2.6691828 -4.7102284 -7.9455453 4.6482252 -330.30333 0 1043300 -330.30355 -330.30355 -0.11045833 0.85428628 -2.0163424 0.83068113 -330.30355 0 1043400 -330.30355 -330.30355 0.39216386 -0.084206548 0.4824303 0.77826782 -330.30355 0 1043500 -330.30355 -330.30355 -0.0043114086 -0.0042061897 -0.0044381788 -0.0042898575 -330.30355 0 1043556 -330.30355 -330.30355 -2.9826054e-05 0.00012769187 0.00026636144 -0.00048353147 -330.30355 0 Loop time of 0.313077 on 1 procs for 410 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.293274513 -330.303553254 -330.303553254 Force two-norm initial, final = 1.39293 9.52085e-07 Force max component initial, final = 1.33342 5.99496e-07 Final line search alpha, max atom move = 1 5.99496e-07 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24058 | 0.24058 | 0.24058 | 0.0 | 76.84 Neigh | 0.03602 | 0.03602 | 0.03602 | 0.0 | 11.51 Comm | 0.010434 | 0.010434 | 0.010434 | 0.0 | 3.33 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.02 Modify | 0.00032663 | 0.00032663 | 0.00032663 | 0.0 | 0.10 Other | | 0.02565 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14777 ave 14777 max 14777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14777 Ave neighs/atom = 127.388 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 : 1043556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043556 -330.37852 -330.37852 -339.01596 -131.43548 49.588066 -935.20048 -330.37852 0 1043600 -330.38669 -330.38669 -29.963832 -25.662156 -76.606641 12.3773 -330.38669 0 1043700 -330.38705 -330.38705 6.3913571 10.365471 -1.2865534 10.095154 -330.38705 0 1043800 -330.38708 -330.38708 -2.1813234 1.8636427 -4.056836 -4.3507767 -330.38708 0 1043900 -330.38708 -330.38708 -0.21467275 -0.077746872 -0.24638027 -0.31989112 -330.38708 0 1044000 -330.38708 -330.38708 -0.11971627 -0.1007646 -0.34810415 0.089719933 -330.38708 0 1044100 -330.38708 -330.38708 0.19073724 0.21150052 0.18395441 0.1767568 -330.38708 0 1044200 -330.38708 -330.38708 -0.10720193 -0.14516648 -0.20358202 0.027142695 -330.38708 0 1044244 -330.38708 -330.38708 -0.046453368 -0.071495451 -0.037100362 -0.03076429 -330.38708 0 Loop time of 0.537553 on 1 procs for 688 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 = -330.378519325 -330.387081294 -330.387081294 Force two-norm initial, final = 1.22086 0.000115339 Force max component initial, final = 1.15881 8.85522e-05 Final line search alpha, max atom move = 1 8.85522e-05 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42906 | 0.42906 | 0.42906 | 0.0 | 79.82 Neigh | 0.043069 | 0.043069 | 0.043069 | 0.0 | 8.01 Comm | 0.01727 | 0.01727 | 0.01727 | 0.0 | 3.21 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.02 Modify | 0.00058508 | 0.00058508 | 0.00058508 | 0.0 | 0.11 Other | | 0.04744 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 Neighbor list builds = 124 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1044244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1044244 -330.44501 -330.44501 -251.82564 -156.81787 92.818363 -691.47741 -330.44501 0 1044300 -330.45028 -330.45028 -10.226174 -100.90579 10.694493 59.532771 -330.45028 0 1044400 -330.45041 -330.45041 2.6684246 3.1217779 1.8267186 3.0567773 -330.45041 0 1044500 -330.45041 -330.45041 -0.052417679 1.3575661 -1.6863481 0.17152896 -330.45041 0 1044600 -330.45042 -330.45042 0.27741603 0.6821042 0.91141555 -0.76127166 -330.45042 0 1044700 -330.45042 -330.45042 0.021878342 0.017679621 -0.051084283 0.099039687 -330.45042 0 1044800 -330.45042 -330.45042 0.0011457054 0.00084790737 0.0015012861 0.0010879228 -330.45042 0 1044900 -330.45042 -330.45042 3.8388353e-05 3.0568664e-05 2.1272454e-05 6.3323941e-05 -330.45042 0 1045000 -330.45042 -330.45042 1.1801885e-06 1.692228e-07 -1.4894425e-06 4.8607853e-06 -330.45042 0 1045080 -330.45042 -330.45042 7.409617e-08 7.3449142e-08 5.2177883e-08 9.6661486e-08 -330.45042 0 Loop time of 0.621098 on 1 procs for 836 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.445005284 -330.450415898 -330.450415898 Force two-norm initial, final = 0.923154 1.67065e-10 Force max component initial, final = 0.856568 1.19768e-10 Final line search alpha, max atom move = 1 1.19768e-10 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5073 | 0.5073 | 0.5073 | 0.0 | 81.68 Neigh | 0.038259 | 0.038259 | 0.038259 | 0.0 | 6.16 Comm | 0.019418 | 0.019418 | 0.019418 | 0.0 | 3.13 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00069356 | 0.00069356 | 0.00069356 | 0.0 | 0.11 Other | | 0.05528 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 97 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1045080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1045080 -330.48607 -330.48607 -125.25989 -156.68874 135.46416 -354.5551 -330.48607 0 1045100 -330.48759 -330.48759 -12.879024 -3.2804922 -25.425068 -9.9315124 -330.48759 0 1045200 -330.48778 -330.48778 1.3967461 -2.82258 7.2477436 -0.23492533 -330.48778 0 1045300 -330.48779 -330.48779 0.013146485 -0.28919912 0.41477882 -0.086140252 -330.48779 0 1045400 -330.48779 -330.48779 0.81006325 0.43149395 1.2002809 0.79841485 -330.48779 0 1045500 -330.48779 -330.48779 0.57669792 0.42849189 0.85532387 0.44627801 -330.48779 0 1045600 -330.48779 -330.48779 -0.021278762 -0.019911047 -0.020642826 -0.023282413 -330.48779 0 1045700 -330.48779 -330.48779 -0.008463111 -0.020406928 -0.0050760053 9.3600545e-05 -330.48779 0 1045763 -330.48779 -330.48779 0.00015778125 0.0011287386 -0.00064942373 -5.9711049e-06 -330.48779 0 Loop time of 0.486871 on 1 procs for 683 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.486069034 -330.487785956 -330.487785956 Force two-norm initial, final = 0.527644 3.72564e-06 Force max component initial, final = 0.439105 1.39786e-06 Final line search alpha, max atom move = 1 1.39786e-06 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40765 | 0.40765 | 0.40765 | 0.0 | 83.73 Neigh | 0.020249 | 0.020249 | 0.020249 | 0.0 | 4.16 Comm | 0.014655 | 0.014655 | 0.014655 | 0.0 | 3.01 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.03 Modify | 0.00054812 | 0.00054812 | 0.00054812 | 0.0 | 0.11 Other | | 0.04364 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 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 : 1045763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1045763 -330.49968 -330.49968 -11.178943 -159.24759 175.42556 -49.714801 -330.49968 0 1045800 -330.49982 -330.49982 -5.1471578 -9.9741655 0.5087241 -5.976032 -330.49982 0 1045900 -330.49983 -330.49983 -0.11241419 0.72210358 -1.5983067 0.53896054 -330.49983 0 1046000 -330.49983 -330.49983 -0.047408017 -0.21759517 0.20995384 -0.13458272 -330.49983 0 1046100 -330.49983 -330.49983 -0.025385734 0.00055788882 0.065250917 -0.14196601 -330.49983 0 1046200 -330.49983 -330.49983 -2.595801e-07 -8.6152131e-06 1.8564978e-05 -1.0728505e-05 -330.49983 0 1046245 -330.49983 -330.49983 7.5447697e-06 7.8101139e-06 6.8145505e-06 8.0096447e-06 -330.49983 0 Loop time of 0.337002 on 1 procs for 482 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.499684047 -330.499826612 -330.499826612 Force two-norm initial, final = 0.301786 2.0173e-08 Force max component initial, final = 0.217232 9.91875e-09 Final line search alpha, max atom move = 1 9.91875e-09 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28617 | 0.28617 | 0.28617 | 0.0 | 84.92 Neigh | 0.0098319 | 0.0098319 | 0.0098319 | 0.0 | 2.92 Comm | 0.0098872 | 0.0098872 | 0.0098872 | 0.0 | 2.93 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.03 Modify | 0.00041056 | 0.00041056 | 0.00041056 | 0.0 | 0.12 Other | | 0.03061 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3432 ave 3432 max 3432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 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 : 1046245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1046245 -330.48872 -330.48872 97.716755 -172.84516 225.57785 240.41758 -330.48872 0 1046300 -330.48934 -330.48934 -8.844385 -0.73525106 -1.0771973 -24.720707 -330.48934 0 1046400 -330.48935 -330.48935 -0.50305612 -0.82518397 -0.68038171 -0.0036026901 -330.48935 0 1046500 -330.48935 -330.48935 0.41054893 0.49127773 0.32341886 0.4169502 -330.48935 0 1046600 -330.48935 -330.48935 0.009058196 0.010069317 0.0096173992 0.0074878714 -330.48935 0 1046700 -330.48935 -330.48935 3.2238351e-06 4.5995513e-06 2.0551888e-06 3.0167653e-06 -330.48935 0 1046795 -330.48935 -330.48935 1.0799862e-08 -6.4731169e-09 1.3950904e-08 2.4921801e-08 -330.48935 0 Loop time of 0.372419 on 1 procs for 550 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.488716139 -330.489352056 -330.489352056 Force two-norm initial, final = 0.470298 4.30968e-11 Force max component initial, final = 0.297709 3.08586e-11 Final line search alpha, max atom move = 1 3.08586e-11 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31733 | 0.31733 | 0.31733 | 0.0 | 85.21 Neigh | 0.010262 | 0.010262 | 0.010262 | 0.0 | 2.76 Comm | 0.011147 | 0.011147 | 0.011147 | 0.0 | 2.99 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00045061 | 0.00045061 | 0.00045061 | 0.0 | 0.12 Other | | 0.03314 | | | 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: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1046795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1046795 -330.45948 -330.45948 166.14622 -186.71735 248.65268 436.50332 -330.45948 0 1046800 -330.46063 -330.46063 -258.47686 -462.30883 -410.62437 97.50262 -330.46063 0 1046900 -330.46117 -330.46117 1.5397592 0.37541939 3.9792173 0.26464092 -330.46117 0 1047000 -330.46119 -330.46119 0.16563423 0.059102746 0.65716975 -0.2193698 -330.46119 0 1047100 -330.46119 -330.46119 0.01892536 -0.14102753 0.18996896 0.007834651 -330.46119 0 1047200 -330.46119 -330.46119 0.038575309 0.10216953 -0.13799382 0.15155022 -330.46119 0 1047300 -330.46119 -330.46119 -0.00036630132 -0.0024837088 -0.0055910036 0.0069758084 -330.46119 0 1047385 -330.46119 -330.46119 0.00025045292 0.00027385736 0.00024120007 0.00023630134 -330.46119 0 Loop time of 0.435778 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 = -330.459482061 -330.46118679 -330.46118679 Force two-norm initial, final = 0.683708 5.41085e-07 Force max component initial, final = 0.540561 3.39294e-07 Final line search alpha, max atom move = 1 3.39294e-07 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36515 | 0.36515 | 0.36515 | 0.0 | 83.79 Neigh | 0.017715 | 0.017715 | 0.017715 | 0.0 | 4.07 Comm | 0.01317 | 0.01317 | 0.01317 | 0.0 | 3.02 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00056362 | 0.00056362 | 0.00056362 | 0.0 | 0.13 Other | | 0.03909 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 1047385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1047385 -330.41977 -330.41977 189.54365 -191.17377 241.28247 518.52224 -330.41977 0 1047400 -330.42179 -330.42179 57.412315 66.775204 6.5217974 98.939943 -330.42179 0 1047500 -330.42202 -330.42202 2.0623044 3.3863721 1.1960073 1.6045339 -330.42202 0 1047600 -330.42202 -330.42202 0.35115239 0.088688092 0.35883286 0.60593621 -330.42202 0 1047700 -330.42202 -330.42202 -0.2670659 -0.088294432 -0.54670243 -0.16620085 -330.42202 0 1047800 -330.42202 -330.42202 0.07659557 0.20272516 0.39313008 -0.36606853 -330.42202 0 1047900 -330.42202 -330.42202 0.078253976 0.091087989 0.12875473 0.014919206 -330.42202 0 1048000 -330.42202 -330.42202 -0.0023686894 -0.0050703138 -0.047818418 0.045782664 -330.42202 0 1048100 -330.42202 -330.42202 -6.6687502e-05 0.02437219 -0.029630422 0.0050581699 -330.42202 0 1048200 -330.42202 -330.42202 -7.4033768e-07 -5.6360764e-07 3.3293618e-08 -1.690699e-06 -330.42202 0 1048300 -330.42202 -330.42202 1.5139339e-08 8.2420825e-09 4.5946303e-08 -8.7703696e-09 -330.42202 0 1048304 -330.42202 -330.42202 2.8604527e-08 2.9155101e-08 2.7995084e-08 2.8663397e-08 -330.42202 0 Loop time of 0.671176 on 1 procs for 919 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.419768153 -330.422023795 -330.422023795 Force two-norm initial, final = 0.771712 8.13295e-11 Force max component initial, final = 0.642204 3.61255e-11 Final line search alpha, max atom move = 1 3.61255e-11 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56468 | 0.56468 | 0.56468 | 0.0 | 84.13 Neigh | 0.02403 | 0.02403 | 0.02403 | 0.0 | 3.58 Comm | 0.020185 | 0.020185 | 0.020185 | 0.0 | 3.01 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.03 Modify | 0.00084424 | 0.00084424 | 0.00084424 | 0.0 | 0.13 Other | | 0.06127 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 Neighbor list builds = 65 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1048304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048304 -330.37596 -330.37596 188.12167 -178.02153 216.83461 525.55193 -330.37596 0 1048400 -330.37819 -330.37819 -14.161286 -14.383588 -17.303153 -10.797118 -330.37819 0 1048500 -330.37819 -330.37819 -1.0457055 -1.3004664 -1.3240454 -0.51260485 -330.37819 0 1048600 -330.37819 -330.37819 -0.81876046 -1.2431292 -0.40151072 -0.81164151 -330.37819 0 1048700 -330.37819 -330.37819 0.18791467 0.13044902 0.19161859 0.24167639 -330.37819 0 1048800 -330.37819 -330.37819 0.00017603702 -0.0026125635 0.0089935153 -0.0058528407 -330.37819 0 1048900 -330.37819 -330.37819 0.0023287083 -0.037295542 -0.012106337 0.056388003 -330.37819 0 1049000 -330.37819 -330.37819 0.0001092837 0.001810399 0.00043892013 -0.001921468 -330.37819 0 1049100 -330.37819 -330.37819 9.1513747e-06 9.560519e-06 1.00472e-05 7.8464054e-06 -330.37819 0 1049200 -330.37819 -330.37819 -5.3520302e-08 -4.2400077e-08 -1.1091997e-07 -7.2408622e-09 -330.37819 0 1049300 -330.37819 -330.37819 1.136971e-09 1.6655637e-09 2.7334735e-10 1.472002e-09 -330.37819 0 1049308 -330.37819 -330.37819 3.4201988e-09 1.0989749e-08 4.02278e-09 -4.7519321e-09 -330.37819 0 Loop time of 0.700336 on 1 procs for 1004 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.375955601 -330.378189038 -330.378189038 Force two-norm initial, final = 0.763525 1.57019e-11 Force max component initial, final = 0.650991 1.36182e-11 Final line search alpha, max atom move = 1 1.36182e-11 Iterations, force evaluations = 1004 2008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59626 | 0.59626 | 0.59626 | 0.0 | 85.14 Neigh | 0.017945 | 0.017945 | 0.017945 | 0.0 | 2.56 Comm | 0.020843 | 0.020843 | 0.020843 | 0.0 | 2.98 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.03 Modify | 0.00084519 | 0.00084519 | 0.00084519 | 0.0 | 0.12 Other | | 0.06425 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 1049308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1049308 -330.33311 -330.33311 174.58862 -141.94895 183.6594 482.05543 -330.33311 0 1049400 -330.33495 -330.33495 -0.78136607 -0.32158023 -1.9136622 -0.10885584 -330.33495 0 1049500 -330.33496 -330.33496 -0.14433666 -0.21625552 -0.15157478 -0.065179693 -330.33496 0 1049600 -330.33496 -330.33496 -0.10869168 0.19688151 -0.36674461 -0.15621193 -330.33496 0 1049700 -330.33496 -330.33496 0.0003434805 0.028049925 0.051692982 -0.078712465 -330.33496 0 1049800 -330.33496 -330.33496 9.3647007e-05 0.001263279 -0.0014316215 0.00044928357 -330.33496 0 1049900 -330.33496 -330.33496 5.2751865e-06 6.6088302e-05 -4.5961747e-05 -4.3009957e-06 -330.33496 0 1050000 -330.33496 -330.33496 7.8958108e-09 3.2324811e-08 -2.9722924e-09 -5.6650868e-09 -330.33496 0 1050091 -330.33496 -330.33496 3.0258981e-08 1.5565713e-08 1.5372137e-08 5.9839093e-08 -330.33496 0 Loop time of 0.567371 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 = -330.333114194 -330.334955751 -330.334955751 Force two-norm initial, final = 0.686633 7.90415e-11 Force max component initial, final = 0.597186 7.41219e-11 Final line search alpha, max atom move = 1 7.41219e-11 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47198 | 0.47198 | 0.47198 | 0.0 | 83.19 Neigh | 0.026323 | 0.026323 | 0.026323 | 0.0 | 4.64 Comm | 0.017278 | 0.017278 | 0.017278 | 0.0 | 3.05 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00066733 | 0.00066733 | 0.00066733 | 0.0 | 0.12 Other | | 0.05101 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 Neighbor list builds = 72 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1050091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050091 -330.29532 -330.29532 155.97395 -83.139453 146.29023 404.77107 -330.29532 0 1050100 -330.29628 -330.29628 -64.388107 -192.84147 52.02887 -52.35172 -330.29628 0 1050200 -330.29661 -330.29661 0.86106055 1.4086505 1.3776283 -0.20309721 -330.29661 0 1050300 -330.29662 -330.29662 0.57268863 -0.1198471 1.2383476 0.59956538 -330.29662 0 1050400 -330.29662 -330.29662 0.39750267 -0.30061566 0.90175645 0.59136724 -330.29662 0 1050500 -330.29662 -330.29662 -0.02676131 0.13585632 -0.21503432 -0.0011059306 -330.29662 0 1050600 -330.29662 -330.29662 -0.00028667537 -0.00027294778 -0.00040566159 -0.00018141675 -330.29662 0 1050700 -330.29662 -330.29662 -0.00013810571 -0.00018222624 -9.9498773e-05 -0.00013259212 -330.29662 0 1050800 -330.29662 -330.29662 -4.046172e-07 -3.1066977e-06 7.0838267e-07 1.1844635e-06 -330.29662 0 1050809 -330.29662 -330.29662 -3.7515925e-08 3.5598586e-06 -2.4104551e-06 -1.2619513e-06 -330.29662 0 Loop time of 0.511241 on 1 procs for 718 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.295322238 -330.296615504 -330.296615504 Force two-norm initial, final = 0.563686 5.60113e-09 Force max component initial, final = 0.501503 4.41163e-09 Final line search alpha, max atom move = 1 4.41163e-09 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43077 | 0.43077 | 0.43077 | 0.0 | 84.26 Neigh | 0.018245 | 0.018245 | 0.018245 | 0.0 | 3.57 Comm | 0.01535 | 0.01535 | 0.01535 | 0.0 | 3.00 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.00061488 | 0.00061488 | 0.00061488 | 0.0 | 0.12 Other | | 0.04613 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 Neighbor list builds = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1050809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050809 -330.26576 -330.26576 129.25086 -20.504495 105.42261 302.83446 -330.26576 0 1050900 -330.2665 -330.2665 -0.13604493 -0.29182356 -0.29766944 0.1813582 -330.2665 0 1051000 -330.2665 -330.2665 -0.28084714 -0.99507725 -0.20476052 0.35729636 -330.2665 0 1051100 -330.2665 -330.2665 0.0017394834 0.0090648714 -0.0037199863 -0.00012643498 -330.2665 0 1051110 -330.2665 -330.2665 -0.018402822 -0.014026987 -0.025345589 -0.015835891 -330.2665 0 Loop time of 0.228269 on 1 procs for 301 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.265764421 -330.266502088 -330.266502088 Force two-norm initial, final = 0.414212 4.5375e-05 Force max component initial, final = 0.375247 3.14088e-05 Final line search alpha, max atom move = 1 3.14088e-05 Iterations, force evaluations = 301 602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18349 | 0.18349 | 0.18349 | 0.0 | 80.38 Neigh | 0.016633 | 0.016633 | 0.016633 | 0.0 | 7.29 Comm | 0.0072806 | 0.0072806 | 0.0072806 | 0.0 | 3.19 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.03 Modify | 0.0002284 | 0.0002284 | 0.0002284 | 0.0 | 0.10 Other | | 0.02058 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 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 : 1051110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1051110 -330.2465 -330.2465 84.770197 14.070283 60.476814 179.76349 -330.2465 0 1051200 -330.24677 -330.24677 3.1719279 5.4124591 -1.8493321 5.9526568 -330.24677 0 1051300 -330.24678 -330.24678 -0.2581186 0.029841876 -0.5856983 -0.21849937 -330.24678 0 1051400 -330.24678 -330.24678 -0.26963695 -0.53349463 -0.23302733 -0.042388888 -330.24678 0 1051500 -330.24678 -330.24678 0.25840765 0.28497413 0.24225909 0.24798972 -330.24678 0 1051578 -330.24678 -330.24678 -0.0061704947 0.00087282388 0.013615989 -0.033000297 -330.24678 0 Loop time of 0.341547 on 1 procs for 468 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.246495969 -330.246776506 -330.246776506 Force two-norm initial, final = 0.246047 4.46399e-05 Force max component initial, final = 0.22277 4.08951e-05 Final line search alpha, max atom move = 1 4.08951e-05 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28879 | 0.28879 | 0.28879 | 0.0 | 84.55 Neigh | 0.010162 | 0.010162 | 0.010162 | 0.0 | 2.98 Comm | 0.010361 | 0.010361 | 0.010361 | 0.0 | 3.03 Output | 6.3658e-05 | 6.3658e-05 | 6.3658e-05 | 0.0 | 0.02 Modify | 0.00044084 | 0.00044084 | 0.00044084 | 0.0 | 0.13 Other | | 0.03173 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 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 : 1051578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1051578 -330.23839 -330.23839 19.775158 5.3503603 12.675077 41.300035 -330.23839 0 1051600 -330.23842 -330.23842 -0.30424643 -0.17420979 0.52070028 -1.2592298 -330.23842 0 1051700 -330.23842 -330.23842 0.12765977 0.051847563 -0.12711061 0.45824237 -330.23842 0 1051800 -330.23842 -330.23842 0.14141817 0.0075316344 -0.0625318 0.47925468 -330.23842 0 1051900 -330.23842 -330.23842 0.097625561 0.034629722 -0.030633747 0.28888071 -330.23842 0 1052000 -330.23842 -330.23842 0.19821616 0.7747459 -0.38703103 0.20693361 -330.23842 0 1052100 -330.23842 -330.23842 0.078373115 0.096738051 0.071797223 0.066584071 -330.23842 0 1052200 -330.23842 -330.23842 0.0003388647 6.2538178e-05 9.8270466e-05 0.00085578544 -330.23842 0 1052270 -330.23842 -330.23842 2.2701423e-05 1.5656248e-05 2.2424319e-05 3.0023702e-05 -330.23842 0 Loop time of 0.519099 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 = -330.238392945 -330.238424852 -330.238424852 Force two-norm initial, final = 0.059184 5.04041e-08 Force max component initial, final = 0.051184 3.72091e-08 Final line search alpha, max atom move = 1 3.72091e-08 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4493 | 0.4493 | 0.4493 | 0.0 | 86.55 Neigh | 0.0038068 | 0.0038068 | 0.0038068 | 0.0 | 0.73 Comm | 0.015144 | 0.015144 | 0.015144 | 0.0 | 2.92 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00069976 | 0.00069976 | 0.00069976 | 0.0 | 0.13 Other | | 0.05003 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 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 : 1052270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052270 -330.24162 -330.24162 -52.808737 -22.829891 -35.370045 -100.22627 -330.24162 0 1052300 -330.24169 -330.24169 -3.4465736 4.3584805 1.7066913 -16.404893 -330.24169 0 1052400 -330.2417 -330.2417 0.1171383 -0.087247308 0.15945357 0.27920864 -330.2417 0 1052500 -330.2417 -330.2417 0.35970385 0.27710888 0.42754406 0.37445861 -330.2417 0 1052600 -330.2417 -330.2417 0.39186687 0.4113252 0.36931978 0.39495563 -330.2417 0 1052700 -330.2417 -330.2417 0.1779763 0.056754707 0.25976847 0.21740571 -330.2417 0 1052800 -330.2417 -330.2417 0.10044737 -0.015130782 0.18491229 0.1315606 -330.2417 0 1052900 -330.2417 -330.2417 0.044168565 -0.032727227 0.064972181 0.10026074 -330.2417 0 1053000 -330.2417 -330.2417 -0.0043360118 0.033741941 0.01478524 -0.061535217 -330.2417 0 1053100 -330.2417 -330.2417 -0.021110931 -0.018025042 -0.038753397 -0.0065543553 -330.2417 0 1053139 -330.2417 -330.2417 0.0019132639 0.0020593056 0.0019712906 0.0017091957 -330.2417 0 Loop time of 0.634831 on 1 procs for 869 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.241623137 -330.241699567 -330.241699567 Force two-norm initial, final = 0.139007 4.40374e-06 Force max component initial, final = 0.124214 2.5521e-06 Final line search alpha, max atom move = 1 2.5521e-06 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53988 | 0.53988 | 0.53988 | 0.0 | 85.04 Neigh | 0.014061 | 0.014061 | 0.014061 | 0.0 | 2.21 Comm | 0.01912 | 0.01912 | 0.01912 | 0.0 | 3.01 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.03 Modify | 0.00080729 | 0.00080729 | 0.00080729 | 0.0 | 0.13 Other | | 0.0608 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 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 : 1053139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1053139 -330.256 -330.256 -112.64374 -26.827193 -80.618495 -230.48553 -330.256 0 1053200 -330.25639 -330.25639 -1.0121034 -10.17826 -0.025495876 7.1674455 -330.25639 0 1053300 -330.2564 -330.2564 0.18488196 -0.41843272 -0.65355715 1.6266357 -330.2564 0 1053400 -330.2564 -330.2564 -0.01316561 -0.01234818 -0.01419005 -0.012958601 -330.2564 0 1053500 -330.2564 -330.2564 -7.3707934e-05 0.0047512924 -0.0058954062 0.00092299002 -330.2564 0 1053600 -330.2564 -330.2564 2.8977125e-06 8.9984587e-06 -4.1174449e-06 3.8121236e-06 -330.2564 0 1053618 -330.2564 -330.2564 2.4315548e-08 1.6764825e-06 4.3107772e-07 -2.0346136e-06 -330.2564 0 Loop time of 0.361836 on 1 procs for 479 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.256002166 -330.256400256 -330.256400256 Force two-norm initial, final = 0.31453 3.34484e-09 Force max component initial, final = 0.285637 2.52148e-09 Final line search alpha, max atom move = 1 2.52148e-09 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29723 | 0.29723 | 0.29723 | 0.0 | 82.14 Neigh | 0.01894 | 0.01894 | 0.01894 | 0.0 | 5.23 Comm | 0.011384 | 0.011384 | 0.011384 | 0.0 | 3.15 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.03 Modify | 0.00044727 | 0.00044727 | 0.00044727 | 0.0 | 0.12 Other | | 0.03374 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 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 : 1053618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1053618 -330.28067 -330.28067 -151.19225 9.7832904 -121.21577 -342.14426 -330.28067 0 1053700 -330.28155 -330.28155 -8.4326401 -14.922252 -9.838526 -0.53714247 -330.28155 0 1053800 -330.28158 -330.28158 -0.1636581 0.43431303 -1.0108711 0.085583817 -330.28158 0 1053900 -330.28158 -330.28158 1.2816014 0.83704695 1.6537587 1.3539984 -330.28158 0 1054000 -330.28158 -330.28158 -0.00051202711 -0.0034681207 -0.0029457594 0.0048777988 -330.28158 0 1054100 -330.28158 -330.28158 -1.000887e-07 -3.8935135e-06 3.7438423e-06 -1.5059493e-07 -330.28158 0 1054158 -330.28158 -330.28158 6.2321893e-07 5.7806623e-07 4.7101911e-07 8.2057145e-07 -330.28158 0 Loop time of 0.384582 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 = -330.280674838 -330.28157678 -330.28157678 Force two-norm initial, final = 0.465241 1.38547e-09 Force max component initial, final = 0.423975 1.01687e-09 Final line search alpha, max atom move = 1 1.01687e-09 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31157 | 0.31157 | 0.31157 | 0.0 | 81.02 Neigh | 0.026993 | 0.026993 | 0.026993 | 0.0 | 7.02 Comm | 0.012057 | 0.012057 | 0.012057 | 0.0 | 3.14 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.00044465 | 0.00044465 | 0.00044465 | 0.0 | 0.12 Other | | 0.03344 | | | 8.69 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: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 82 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1054158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054158 -330.31372 -330.31372 -174.8569 67.704383 -157.15829 -435.1168 -330.31372 0 1054200 -330.31515 -330.31515 -3.8925091 -5.7263778 -5.5232793 -0.42787012 -330.31515 0 1054300 -330.31521 -330.31521 -21.238519 -11.420793 -25.20859 -27.086175 -330.31521 0 1054400 -330.31522 -330.31522 -0.84911091 -0.83485204 -1.9182588 0.20577816 -330.31522 0 1054500 -330.31522 -330.31522 -0.326482 -0.079680295 -0.77448705 -0.12527866 -330.31522 0 1054600 -330.31522 -330.31522 -0.040373945 -0.044766303 -0.02920528 -0.04715025 -330.31522 0 1054700 -330.31522 -330.31522 -0.0029811158 -0.016522768 -0.0090631735 0.016642594 -330.31522 0 1054800 -330.31522 -330.31522 -0.0058787195 -0.005065208 -0.005397192 -0.0071737585 -330.31522 0 1054829 -330.31522 -330.31522 0.00048921471 0.0016098425 0.0011800587 -0.0013222571 -330.31522 0 Loop time of 0.488371 on 1 procs for 671 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.313723013 -330.315220768 -330.315220768 Force two-norm initial, final = 0.598408 4.50759e-06 Force max component initial, final = 0.539117 1.99407e-06 Final line search alpha, max atom move = 1 1.99407e-06 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40426 | 0.40426 | 0.40426 | 0.0 | 82.78 Neigh | 0.023937 | 0.023937 | 0.023937 | 0.0 | 4.90 Comm | 0.015226 | 0.015226 | 0.015226 | 0.0 | 3.12 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.03 Modify | 0.0005815 | 0.0005815 | 0.0005815 | 0.0 | 0.12 Other | | 0.04423 | | | 9.06 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: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 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 : 1054829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054829 -330.35229 -330.35229 -193.26081 117.67384 -189.8192 -507.63707 -330.35229 0 1054900 -330.35435 -330.35435 -1.6088666 5.381547 -6.1999791 -4.0081675 -330.35435 0 1055000 -330.35438 -330.35438 0.16616477 0.11877912 0.1136833 0.2660319 -330.35438 0 1055100 -330.35438 -330.35438 0.1801524 0.40319454 -0.038670611 0.17593328 -330.35438 0 1055200 -330.35438 -330.35438 0.058962427 0.060488099 0.051890941 0.064508242 -330.35438 0 1055300 -330.35438 -330.35438 0.0012745467 0.025341892 -0.027417777 0.0058995254 -330.35438 0 1055400 -330.35438 -330.35438 -0.020316136 -0.005119933 -0.03935339 -0.016475085 -330.35438 0 1055500 -330.35438 -330.35438 0.034571881 0.022138477 0.049506196 0.032070969 -330.35438 0 1055600 -330.35438 -330.35438 -3.6741644e-05 0.0013960967 -0.0012491614 -0.0002571603 -330.35438 0 1055700 -330.35438 -330.35438 -8.3682977e-05 -6.1095788e-05 -9.9143758e-05 -9.0809386e-05 -330.35438 0 1055705 -330.35438 -330.35438 4.9949219e-06 2.4302264e-05 3.9316941e-05 -4.8634439e-05 -330.35438 0 Loop time of 0.625148 on 1 procs for 876 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 = -330.352285959 -330.354380548 -330.354380548 Force two-norm initial, final = 0.708635 9.28394e-08 Force max component initial, final = 0.628881 6.02585e-08 Final line search alpha, max atom move = 1 6.02585e-08 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52337 | 0.52337 | 0.52337 | 0.0 | 83.72 Neigh | 0.024335 | 0.024335 | 0.024335 | 0.0 | 3.89 Comm | 0.019253 | 0.019253 | 0.019253 | 0.0 | 3.08 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.03 Modify | 0.0007484 | 0.0007484 | 0.0007484 | 0.0 | 0.12 Other | | 0.05728 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14785 ave 14785 max 14785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14785 Ave neighs/atom = 127.457 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 : 1055705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1055705 -330.39271 -330.39271 -205.5659 148.2157 -218.82203 -546.09137 -330.39271 0 1055800 -330.39519 -330.39519 -19.414206 -42.71185 9.3431405 -24.873908 -330.39519 0 1055900 -330.39522 -330.39522 0.22091323 -0.044633781 -0.18904616 0.89641962 -330.39522 0 1056000 -330.39522 -330.39522 0.037203065 -0.05242011 0.10127085 0.062758451 -330.39522 0 1056100 -330.39522 -330.39522 0.0036200381 -0.16460328 0.12453483 0.050928565 -330.39522 0 1056200 -330.39522 -330.39522 5.1797383e-06 0.00014987438 3.8504112e-05 -0.00017283928 -330.39522 0 1056300 -330.39522 -330.39522 2.9073634e-08 3.1751161e-06 -5.0107318e-06 1.9228367e-06 -330.39522 0 1056400 -330.39522 -330.39522 -2.4885678e-09 -6.5803531e-09 -1.0504985e-08 9.619635e-09 -330.39522 0 1056429 -330.39522 -330.39522 -6.4281246e-09 -5.434062e-09 -1.3992744e-08 1.4243264e-10 -330.39522 0 Loop time of 0.54622 on 1 procs for 724 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.392707034 -330.395220422 -330.395220422 Force two-norm initial, final = 0.774086 2.14755e-11 Force max component initial, final = 0.676414 1.73311e-11 Final line search alpha, max atom move = 1 1.73311e-11 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45229 | 0.45229 | 0.45229 | 0.0 | 82.80 Neigh | 0.025321 | 0.025321 | 0.025321 | 0.0 | 4.64 Comm | 0.017069 | 0.017069 | 0.017069 | 0.0 | 3.12 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00062537 | 0.00062537 | 0.00062537 | 0.0 | 0.11 Other | | 0.05079 | | | 9.30 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: 14793 ave 14793 max 14793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14793 Ave neighs/atom = 127.526 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 : 1056429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056429 -330.43011 -330.43011 -199.84573 165.51675 -240.10904 -524.94491 -330.43011 0 1056500 -330.43252 -330.43252 -4.4494246 0.6934199 -12.637791 -1.4039026 -330.43252 0 1056600 -330.43258 -330.43258 -0.12178073 -0.33457751 0.038255341 -0.069020015 -330.43258 0 1056700 -330.43258 -330.43258 0.2533618 -0.58996913 0.65604288 0.69401165 -330.43258 0 1056800 -330.43258 -330.43258 0.018327972 -0.026912716 0.034867019 0.047029614 -330.43258 0 1056900 -330.43258 -330.43258 1.235535e-05 -0.0001040983 -0.00011753049 0.00025869483 -330.43258 0 1057000 -330.43258 -330.43258 -2.7688576e-06 -1.6348013e-06 -2.5693295e-06 -4.1024421e-06 -330.43258 0 1057100 -330.43258 -330.43258 2.9521552e-07 1.6790187e-07 3.379661e-07 3.797786e-07 -330.43258 0 1057143 -330.43258 -330.43258 9.6055314e-10 6.077989e-09 2.1734274e-09 -5.369757e-09 -330.43258 0 Loop time of 0.53404 on 1 procs for 714 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.4301072 -330.432576535 -330.432576535 Force two-norm initial, final = 0.765127 1.0809e-11 Force max component initial, final = 0.65011 7.5234e-12 Final line search alpha, max atom move = 1 7.5234e-12 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43254 | 0.43254 | 0.43254 | 0.0 | 80.99 Neigh | 0.035209 | 0.035209 | 0.035209 | 0.0 | 6.59 Comm | 0.017226 | 0.017226 | 0.017226 | 0.0 | 3.23 Output | 0.00012445 | 0.00012445 | 0.00012445 | 0.0 | 0.02 Modify | 0.00065351 | 0.00065351 | 0.00065351 | 0.0 | 0.12 Other | | 0.04829 | | | 9.04 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: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 1057143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1057143 -330.45779 -330.45779 -161.36693 177.06126 -246.52202 -414.64002 -330.45779 0 1057200 -330.45946 -330.45946 41.714053 32.135642 26.78197 66.224547 -330.45946 0 1057300 -330.45953 -330.45953 1.5551039 -0.84746601 2.5408686 2.9719091 -330.45953 0 1057400 -330.45953 -330.45953 0.48369451 0.94780306 -0.99683462 1.5001151 -330.45953 0 1057500 -330.45953 -330.45953 0.11680364 -0.32177213 0.25438298 0.41780006 -330.45953 0 1057600 -330.45953 -330.45953 0.06328438 0.15309125 -0.071265401 0.10802729 -330.45953 0 1057700 -330.45953 -330.45953 0.043755834 -0.013003331 0.18240671 -0.038135875 -330.45953 0 1057800 -330.45953 -330.45953 0.18206728 0.21038734 0.22984198 0.10597251 -330.45953 0 1057900 -330.45953 -330.45953 -0.0026926209 -0.0028055732 -0.0029088871 -0.0023634023 -330.45953 0 1057923 -330.45953 -330.45953 7.7342347e-05 0.00028901077 0.00026026918 -0.00031725291 -330.45953 0 Loop time of 0.564892 on 1 procs for 780 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.457785145 -330.459528156 -330.459528156 Force two-norm initial, final = 0.652928 6.26766e-07 Force max component initial, final = 0.513418 3.92887e-07 Final line search alpha, max atom move = 1 3.92887e-07 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46219 | 0.46219 | 0.46219 | 0.0 | 81.82 Neigh | 0.033149 | 0.033149 | 0.033149 | 0.0 | 5.87 Comm | 0.017702 | 0.017702 | 0.017702 | 0.0 | 3.13 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.0006938 | 0.0006938 | 0.0006938 | 0.0 | 0.12 Other | | 0.05102 | | | 9.03 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: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 1057923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1057923 -330.4677 -330.4677 -77.337079 186.16306 -228.6103 -189.564 -330.4677 0 1058000 -330.46826 -330.46826 0.97684891 0.17852491 2.4150517 0.33697009 -330.46826 0 1058100 -330.46826 -330.46826 1.4039687 0.40060488 2.0961481 1.7151532 -330.46826 0 1058200 -330.46827 -330.46827 0.38206573 1.0908998 0.93820345 -0.88290602 -330.46827 0 1058300 -330.46827 -330.46827 -0.17219568 0.29773116 -0.44999653 -0.36432168 -330.46827 0 1058400 -330.46827 -330.46827 0.01996884 0.018518022 0.019903202 0.021485296 -330.46827 0 1058500 -330.46827 -330.46827 8.4293451e-05 -9.9887711e-05 0.0004998921 -0.00014712404 -330.46827 0 1058600 -330.46827 -330.46827 7.3422108e-06 2.3520334e-05 8.868688e-05 -9.0180581e-05 -330.46827 0 1058689 -330.46827 -330.46827 -2.7192835e-08 -5.0056815e-08 2.7455821e-07 -3.060799e-07 -330.46827 0 Loop time of 0.513218 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 = -330.467701065 -330.46826735 -330.46826735 Force two-norm initial, final = 0.440868 7.7949e-10 Force max component initial, final = 0.283031 3.78967e-10 Final line search alpha, max atom move = 1 3.78967e-10 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43155 | 0.43155 | 0.43155 | 0.0 | 84.09 Neigh | 0.019111 | 0.019111 | 0.019111 | 0.0 | 3.72 Comm | 0.015872 | 0.015872 | 0.015872 | 0.0 | 3.09 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00063944 | 0.00063944 | 0.00063944 | 0.0 | 0.12 Other | | 0.04593 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 1058689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1058689 -330.45275 -330.45275 69.452158 212.45844 -186.24381 182.14185 -330.45275 0 1058700 -330.45316 -330.45316 3.4759842 15.364946 -7.0302684 2.0932749 -330.45316 0 1058800 -330.45323 -330.45323 7.7667841 9.8548825 3.6957302 9.7497395 -330.45323 0 1058900 -330.45324 -330.45324 -2.5321875 -3.3282785 -0.53063332 -3.7376508 -330.45324 0 1059000 -330.45325 -330.45325 -1.1779786 -1.6837002 -0.80400272 -1.0462329 -330.45325 0 1059100 -330.45325 -330.45325 0.10508328 0.23710838 0.093334401 -0.015192955 -330.45325 0 1059200 -330.45325 -330.45325 0.037326875 0.013584849 0.0037614841 0.094634292 -330.45325 0 1059300 -330.45325 -330.45325 0.0034204937 0.0031781013 -0.0063624941 0.013445874 -330.45325 0 1059400 -330.45325 -330.45325 2.1697934e-06 4.1993599e-05 -3.4349067e-05 -1.1351522e-06 -330.45325 0 1059500 -330.45325 -330.45325 7.3490078e-07 9.3577429e-07 6.7980465e-07 5.8912341e-07 -330.45325 0 1059575 -330.45325 -330.45325 -8.4338848e-11 -7.5384279e-10 -1.3306867e-10 6.3389491e-10 -330.45325 0 Loop time of 0.615511 on 1 procs for 886 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.452752474 -330.45324533 -330.45324533 Force two-norm initial, final = 0.422716 2.11891e-12 Force max component initial, final = 0.263015 9.33074e-13 Final line search alpha, max atom move = 1 9.33074e-13 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51569 | 0.51569 | 0.51569 | 0.0 | 83.78 Neigh | 0.023312 | 0.023312 | 0.023312 | 0.0 | 3.79 Comm | 0.018917 | 0.018917 | 0.018917 | 0.0 | 3.07 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.02 Modify | 0.00075293 | 0.00075293 | 0.00075293 | 0.0 | 0.12 Other | | 0.05669 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14793 ave 14793 max 14793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14793 Ave neighs/atom = 127.526 Neighbor list builds = 68 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1059575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1059575 -330.4076 -330.4076 295.09217 284.32921 -140.90174 741.84902 -330.4076 0 1059600 -330.41156 -330.41156 16.062301 120.10349 -80.222344 8.3057574 -330.41156 0 1059700 -330.41185 -330.41185 -9.2598607 -19.088038 -9.2746513 0.58310759 -330.41185 0 1059800 -330.41187 -330.41187 -0.028700433 3.7543859 -6.2182486 2.3777613 -330.41187 0 1059900 -330.4119 -330.4119 -1.3459616 -1.5329582 -2.3540909 -0.1508359 -330.4119 0 1060000 -330.4119 -330.4119 0.0146885 -0.20154048 0.20852525 0.037080723 -330.4119 0 1060100 -330.4119 -330.4119 -0.0013797761 0.0010586437 0.0025354817 -0.0077334537 -330.4119 0 1060158 -330.4119 -330.4119 2.7116158e-05 0.0007359731 -0.0010343421 0.00037971749 -330.4119 0 Loop time of 0.458874 on 1 procs for 583 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.407598196 -330.41190354 -330.41190354 Force two-norm initial, final = 1.03208 2.67047e-06 Force max component initial, final = 0.918433 1.28119e-06 Final line search alpha, max atom move = 1 1.28119e-06 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35219 | 0.35219 | 0.35219 | 0.0 | 76.75 Neigh | 0.050266 | 0.050266 | 0.050266 | 0.0 | 10.95 Comm | 0.015748 | 0.015748 | 0.015748 | 0.0 | 3.43 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00052023 | 0.00052023 | 0.00052023 | 0.0 | 0.11 Other | | 0.04005 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14777 ave 14777 max 14777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14777 Ave neighs/atom = 127.388 Neighbor list builds = 139 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 : 1060158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1060158 -330.3371 -330.3371 437.09431 271.4797 -94.524714 1134.328 -330.3371 0 1060200 -330.34581 -330.34581 20.79873 -46.409281 91.75714 17.048331 -330.34581 0 1060300 -330.34612 -330.34612 1.2288075 0.6260854 3.238509 -0.17817197 -330.34612 0 1060400 -330.34613 -330.34613 1.6451199 1.9113453 0.46710764 2.5569068 -330.34613 0 1060500 -330.34613 -330.34613 1.2053534 2.7883317 1.1685523 -0.34082392 -330.34613 0 1060600 -330.34613 -330.34613 0.98189752 0.54250594 0.61642497 1.7867616 -330.34613 0 1060700 -330.34613 -330.34613 0.43644804 -0.41536425 0.98412469 0.74058368 -330.34613 0 1060800 -330.34613 -330.34613 0.25982587 0.14862822 0.52169494 0.10915445 -330.34613 0 1060900 -330.34613 -330.34613 -0.001479681 0.02636595 0.0034903755 -0.034295369 -330.34613 0 1060917 -330.34613 -330.34613 0.0041982508 -0.013226139 0.024136998 0.0016838924 -330.34613 0 Loop time of 0.548794 on 1 procs for 759 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.337096796 -330.346132059 -330.346132059 Force two-norm initial, final = 1.50219 3.4563e-05 Force max component initial, final = 1.40464 2.99044e-05 Final line search alpha, max atom move = 1 2.99044e-05 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44913 | 0.44913 | 0.44913 | 0.0 | 81.84 Neigh | 0.031535 | 0.031535 | 0.031535 | 0.0 | 5.75 Comm | 0.017414 | 0.017414 | 0.017414 | 0.0 | 3.17 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.02 Modify | 0.00068855 | 0.00068855 | 0.00068855 | 0.0 | 0.13 Other | | 0.04989 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 Neighbor list builds = 94 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1060917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1060917 -330.2513 -330.2513 496.35991 205.27495 -47.815647 1331.6204 -330.2513 0 1061000 -330.26312 -330.26312 -8.5965198 -37.820577 8.4111503 3.6198677 -330.26312 0 1061100 -330.26317 -330.26317 0.022152886 0.29775155 -0.37856218 0.14726928 -330.26317 0 1061200 -330.26317 -330.26317 -2.584693 -3.9641548 -1.7866286 -2.0032955 -330.26317 0 1061300 -330.26317 -330.26317 -0.0016264937 0.00052025976 -0.0050750127 -0.00032472805 -330.26317 0 1061400 -330.26317 -330.26317 -1.4221892e-05 -1.3324055e-05 -2.1049005e-05 -8.2926159e-06 -330.26317 0 1061437 -330.26317 -330.26317 1.189033e-06 1.7398285e-05 -5.6314114e-05 4.2482929e-05 -330.26317 0 Loop time of 0.395476 on 1 procs for 520 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.251297084 -330.263171807 -330.263171807 Force two-norm initial, final = 1.73369 9.91496e-08 Force max component initial, final = 1.64945 6.97876e-08 Final line search alpha, max atom move = 1 6.97876e-08 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31362 | 0.31362 | 0.31362 | 0.0 | 79.30 Neigh | 0.033579 | 0.033579 | 0.033579 | 0.0 | 8.49 Comm | 0.012882 | 0.012882 | 0.012882 | 0.0 | 3.26 Output | 8.0585e-05 | 8.0585e-05 | 8.0585e-05 | 0.0 | 0.02 Modify | 0.00045013 | 0.00045013 | 0.00045013 | 0.0 | 0.11 Other | | 0.03486 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 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 : 1061437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1061437 -330.15827 -330.15827 514.09079 134.79695 -7.8378252 1415.3133 -330.15827 0 1061500 -330.17108 -330.17108 -26.818798 -29.144109 -2.0642973 -49.247988 -330.17108 0 1061600 -330.17123 -330.17123 -0.13320741 -0.1990815 -0.075327262 -0.12521346 -330.17123 0 1061700 -330.17123 -330.17123 -0.11861494 0.56264788 1.050097 -1.9685897 -330.17123 0 1061800 -330.17123 -330.17123 0.0070829685 -0.16964351 0.13898153 0.051910877 -330.17123 0 1061900 -330.17123 -330.17123 0.0031921503 0.0065950548 -0.00063407933 0.0036154756 -330.17123 0 1062000 -330.17123 -330.17123 2.5145242e-05 3.9665432e-05 3.9912093e-05 -4.1417975e-06 -330.17123 0 1062100 -330.17123 -330.17123 -1.1544007e-09 -1.4033738e-08 1.7759692e-08 -7.1891556e-09 -330.17123 0 1062187 -330.17123 -330.17123 2.6324195e-09 3.0489272e-09 1.3228946e-10 4.7160419e-09 -330.17123 0 Loop time of 0.528093 on 1 procs for 750 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.158271619 -330.171227763 -330.171227763 Force two-norm initial, final = 1.82919 9.09333e-12 Force max component initial, final = 1.75372 5.84207e-12 Final line search alpha, max atom move = 1 5.84207e-12 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43732 | 0.43732 | 0.43732 | 0.0 | 82.81 Neigh | 0.025192 | 0.025192 | 0.025192 | 0.0 | 4.77 Comm | 0.01646 | 0.01646 | 0.01646 | 0.0 | 3.12 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00066638 | 0.00066638 | 0.00066638 | 0.0 | 0.13 Other | | 0.04833 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 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 : 1062187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1062187 -330.06471 -330.06471 506.27485 74.146325 20.224354 1424.4539 -330.06471 0 1062200 -330.07592 -330.07592 -5.3682669 56.89716 -2.768224 -70.233737 -330.07592 0 1062300 -330.07728 -330.07728 -24.808359 -26.719837 -53.233556 5.5283176 -330.07728 0 1062400 -330.07741 -330.07741 1.0830145 0.97546602 1.1664611 1.1071165 -330.07741 0 1062500 -330.07741 -330.07741 -0.34759409 -1.2252783 -0.48546844 0.66796451 -330.07741 0 1062600 -330.07741 -330.07741 0.051082283 0.046002441 0.037831757 0.06941265 -330.07741 0 1062700 -330.07741 -330.07741 0.029618967 0.041541169 0.030040533 0.0172752 -330.07741 0 1062800 -330.07741 -330.07741 2.1603053e-06 -3.9226573e-05 6.4332495e-05 -1.8625007e-05 -330.07741 0 1062900 -330.07741 -330.07741 -1.5548411e-06 -3.1804741e-05 -3.4887912e-05 6.2028129e-05 -330.07741 0 1063000 -330.07741 -330.07741 -5.3865432e-08 -6.1714535e-08 -4.3294487e-08 -5.6587275e-08 -330.07741 0 1063046 -330.07741 -330.07741 -5.6880085e-09 9.3596921e-10 -2.6956057e-09 -1.5304389e-08 -330.07741 0 Loop time of 0.637738 on 1 procs for 859 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.064712069 -330.07740738 -330.07740738 Force two-norm initial, final = 1.83475 1.94061e-11 Force max component initial, final = 1.76569 1.89661e-11 Final line search alpha, max atom move = 1 1.89661e-11 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51052 | 0.51052 | 0.51052 | 0.0 | 80.05 Neigh | 0.048198 | 0.048198 | 0.048198 | 0.0 | 7.56 Comm | 0.02168 | 0.02168 | 0.02168 | 0.0 | 3.40 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00070763 | 0.00070763 | 0.00070763 | 0.0 | 0.11 Other | | 0.05648 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 138 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 : 1063046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063046 -329.9756 -329.9756 482.0056 30.185811 38.170696 1377.6603 -329.9756 0 1063100 -329.98692 -329.98692 2.5864027 -20.398367 -2.964911 31.122486 -329.98692 0 1063200 -329.98711 -329.98711 0.69336886 0.6668974 0.75881264 0.65439655 -329.98711 0 1063300 -329.98711 -329.98711 -0.44916124 -0.32787657 0.19605916 -1.2156663 -329.98711 0 1063400 -329.98711 -329.98711 -2.5459266 -3.2967158 -2.3318454 -2.0092185 -329.98711 0 1063500 -329.98711 -329.98711 -0.072849071 -0.28761904 -0.20810216 0.27717399 -329.98711 0 1063600 -329.98711 -329.98711 -0.17157516 -0.10383049 -0.28649441 -0.12440058 -329.98711 0 1063700 -329.98711 -329.98711 -0.02652072 0.026124095 -0.11686013 0.011173875 -329.98711 0 1063800 -329.98711 -329.98711 0.00023970799 0.0016302689 0.0020835549 -0.0029946998 -329.98711 0 1063900 -329.98711 -329.98711 -8.2569263e-07 -3.0861963e-06 -4.7051319e-06 5.3142503e-06 -329.98711 0 1064000 -329.98711 -329.98711 3.1234935e-09 -2.6404568e-09 -6.4668903e-09 1.8477828e-08 -329.98711 0 1064042 -329.98711 -329.98711 6.316953e-09 -6.462516e-09 3.4602899e-08 -9.1895242e-09 -329.98711 0 Loop time of 0.728133 on 1 procs for 996 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.975600038 -329.987108037 -329.987108037 Force two-norm initial, final = 1.77178 4.97878e-11 Force max component initial, final = 1.70833 4.29232e-11 Final line search alpha, max atom move = 1 4.29232e-11 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60063 | 0.60063 | 0.60063 | 0.0 | 82.49 Neigh | 0.035881 | 0.035881 | 0.035881 | 0.0 | 4.93 Comm | 0.022992 | 0.022992 | 0.022992 | 0.0 | 3.16 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.02 Modify | 0.00091267 | 0.00091267 | 0.00091267 | 0.0 | 0.13 Other | | 0.06754 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 94 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1064042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1064042 -329.89432 -329.89432 445.33191 2.1202462 48.678511 1285.197 -329.89432 0 1064100 -329.90383 -329.90383 19.385199 -11.638659 55.453965 14.34029 -329.90383 0 1064200 -329.90407 -329.90407 4.3782615 3.9408647 4.6440311 4.5498886 -329.90407 0 1064300 -329.90407 -329.90407 0.27262886 0.28669981 0.48356562 0.047621162 -329.90407 0 1064400 -329.90407 -329.90407 -0.27438445 0.22900103 -1.8077766 0.75562225 -329.90407 0 1064500 -329.90407 -329.90407 -0.52418285 -0.35821195 -0.69365821 -0.52067841 -329.90407 0 1064600 -329.90407 -329.90407 -0.055778451 -0.0034195257 -0.11640179 -0.047514042 -329.90407 0 1064700 -329.90407 -329.90407 -0.44217317 -0.35976347 -0.55715755 -0.4095985 -329.90407 0 1064800 -329.90407 -329.90407 -0.01748096 -0.017853122 -0.02163041 -0.012959348 -329.90407 0 1064886 -329.90407 -329.90407 0.0039503535 0.0092204978 0.0037414511 -0.0011108884 -329.90407 0 Loop time of 0.768692 on 1 procs for 844 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 = -329.894320057 -329.904070822 -329.904070822 Force two-norm initial, final = 1.65187 1.7803e-05 Force max component initial, final = 1.59427 1.14442e-05 Final line search alpha, max atom move = 1 1.14442e-05 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63227 | 0.63227 | 0.63227 | 0.0 | 82.25 Neigh | 0.029426 | 0.029426 | 0.029426 | 0.0 | 3.83 Comm | 0.020043 | 0.020043 | 0.020043 | 0.0 | 2.61 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.0007987 | 0.0007987 | 0.0007987 | 0.0 | 0.10 Other | | 0.086 | | | 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: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 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 : 1064886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1064886 -329.92147 -329.92147 -85.098906 -30.984272 35.779914 -260.09236 -329.92147 0 1064900 -329.92183 -329.92183 14.601496 4.8644133 16.534488 22.405586 -329.92183 0 1065000 -329.92188 -329.92188 0.42750227 -1.1476309 1.5265222 0.90361554 -329.92188 0 1065100 -329.92188 -329.92188 -0.51314247 -0.25951517 -1.2174063 -0.062505987 -329.92188 0 1065200 -329.92188 -329.92188 0.064893888 0.30720501 -0.31456845 0.2020451 -329.92188 0 1065300 -329.92188 -329.92188 0.077752478 0.11811581 0.089273957 0.02586767 -329.92188 0 1065400 -329.92188 -329.92188 -0.00017597424 0.00040179393 -0.00049264599 -0.00043707064 -329.92188 0 1065439 -329.92188 -329.92188 1.1009974e-08 1.745856e-05 -6.1994265e-06 -1.1226104e-05 -329.92188 0 Loop time of 0.424931 on 1 procs for 553 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 = -329.921465585 -329.921883909 -329.921883909 Force two-norm initial, final = 0.33804 6.63728e-08 Force max component initial, final = 0.322756 2.16634e-08 Final line search alpha, max atom move = 1 2.16634e-08 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3519 | 0.3519 | 0.3519 | 0.0 | 82.81 Neigh | 0.019803 | 0.019803 | 0.019803 | 0.0 | 4.66 Comm | 0.013134 | 0.013134 | 0.013134 | 0.0 | 3.09 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00049353 | 0.00049353 | 0.00049353 | 0.0 | 0.12 Other | | 0.0395 | | | 9.30 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: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 49 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1065439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065439 -329.84086 -329.84086 389.5717 -26.613779 51.908018 1143.4209 -329.84086 0 1065500 -329.84831 -329.84831 36.462316 -11.272597 53.520143 67.139402 -329.84831 0 1065600 -329.84848 -329.84848 0.33508315 -0.98220631 0.51097638 1.4764794 -329.84848 0 1065700 -329.84848 -329.84848 0.0072141835 -0.58303103 -0.051164887 0.65583847 -329.84848 0 1065800 -329.84848 -329.84848 -0.28456167 -1.3132072 -0.67677602 1.1362982 -329.84848 0 1065900 -329.84848 -329.84848 -0.064894045 -0.048104433 -0.058818481 -0.087759219 -329.84848 0 1066000 -329.84848 -329.84848 -0.032697976 -0.088684862 0.06331898 -0.072728047 -329.84848 0 1066084 -329.84848 -329.84848 -0.046770761 -0.067630016 -0.071312195 -0.0013700711 -329.84848 0 Loop time of 0.537036 on 1 procs for 645 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.840856327 -329.848481188 -329.848481188 Force two-norm initial, final = 1.46978 0.000134944 Force max component initial, final = 1.4188 8.85115e-05 Final line search alpha, max atom move = 1 8.85115e-05 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42865 | 0.42865 | 0.42865 | 0.0 | 79.82 Neigh | 0.040538 | 0.040538 | 0.040538 | 0.0 | 7.55 Comm | 0.017515 | 0.017515 | 0.017515 | 0.0 | 3.26 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.02 Modify | 0.00062943 | 0.00062943 | 0.00062943 | 0.0 | 0.12 Other | | 0.0496 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 112 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1066084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1066084 -329.77951 -329.77951 327.99602 -47.656678 41.06913 990.57562 -329.77951 0 1066100 -329.78463 -329.78463 250.30386 132.03398 371.50182 247.37578 -329.78463 0 1066200 -329.78514 -329.78514 -4.3603019 -9.1852578 -4.6829052 0.78725732 -329.78514 0 1066300 -329.78514 -329.78514 -1.038326 -1.675806 -1.0188291 -0.42034279 -329.78514 0 1066400 -329.78514 -329.78514 -0.46203958 -0.97213856 0.48830753 -0.9022877 -329.78514 0 1066500 -329.78514 -329.78514 -0.018300995 -0.017164902 -0.027787835 -0.0099502474 -329.78514 0 1066600 -329.78514 -329.78514 -0.00056529657 -0.0078426106 -0.0019332943 0.0080800152 -329.78514 0 1066700 -329.78514 -329.78514 -6.0092956e-06 -5.947005e-05 4.4746941e-05 -3.3047776e-06 -329.78514 0 1066800 -329.78514 -329.78514 -3.4616626e-07 -3.6232487e-07 -3.3238781e-07 -3.437861e-07 -329.78514 0 1066881 -329.78514 -329.78514 -4.4457898e-09 -6.8096193e-09 -3.2061626e-09 -3.3215874e-09 -329.78514 0 Loop time of 0.590912 on 1 procs for 797 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.779505848 -329.785142149 -329.785142149 Force two-norm initial, final = 1.27363 1.52465e-11 Force max component initial, final = 1.22954 8.45593e-12 Final line search alpha, max atom move = 1 8.45593e-12 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48929 | 0.48929 | 0.48929 | 0.0 | 82.80 Neigh | 0.026398 | 0.026398 | 0.026398 | 0.0 | 4.47 Comm | 0.019761 | 0.019761 | 0.019761 | 0.0 | 3.34 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.03 Modify | 0.00074124 | 0.00074124 | 0.00074124 | 0.0 | 0.13 Other | | 0.05455 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 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 : 1066881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1066881 -329.72808 -329.72808 261.28346 -63.38215 25.531967 821.70057 -329.72808 0 1066900 -329.73162 -329.73162 -10.028542 -13.48317 -3.4935166 -13.108939 -329.73162 0 1067000 -329.73192 -329.73192 -8.3934896 -1.1418041 -23.167887 -0.87077739 -329.73192 0 1067100 -329.73193 -329.73193 -0.15234606 -0.099663119 0.17245297 -0.52982802 -329.73193 0 1067200 -329.73193 -329.73193 -0.19080605 -0.2554569 -0.17206739 -0.14489387 -329.73193 0 1067300 -329.73193 -329.73193 0.00093190084 -0.0039262991 0.0043988692 0.0023231324 -329.73193 0 1067400 -329.73193 -329.73193 -8.5744429e-05 0.0048059814 -0.0071472821 0.0020840674 -329.73193 0 1067500 -329.73193 -329.73193 1.9249186e-06 2.3088796e-05 3.4460916e-05 -5.1774956e-05 -329.73193 0 1067600 -329.73193 -329.73193 -2.914365e-08 -7.9790561e-07 -6.2781054e-07 1.3382852e-06 -329.73193 0 1067634 -329.73193 -329.73193 -2.5258881e-07 1.5317005e-07 1.5737479e-08 -9.2667397e-07 -329.73193 0 Loop time of 0.566085 on 1 procs for 753 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.728082686 -329.731930364 -329.731930364 Force two-norm initial, final = 1.05769 1.2198e-09 Force max component initial, final = 1.02021 1.15042e-09 Final line search alpha, max atom move = 1 1.15042e-09 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46195 | 0.46195 | 0.46195 | 0.0 | 81.60 Neigh | 0.032776 | 0.032776 | 0.032776 | 0.0 | 5.79 Comm | 0.017667 | 0.017667 | 0.017667 | 0.0 | 3.12 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.02 Modify | 0.00067782 | 0.00067782 | 0.00067782 | 0.0 | 0.12 Other | | 0.05287 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 1067634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1067634 -329.68633 -329.68633 200.02627 -61.560133 11.769645 649.86931 -329.68633 0 1067700 -329.68867 -329.68867 9.4027744 11.244731 11.274341 5.6892516 -329.68867 0 1067800 -329.68873 -329.68873 -1.8219689 -3.9818153 0.20215128 -1.6862427 -329.68873 0 1067900 -329.68874 -329.68874 0.21464512 0.092200831 0.35902242 0.1927121 -329.68874 0 1067993 -329.68874 -329.68874 -0.087478752 -0.10164508 -0.073471338 -0.087319838 -329.68874 0 Loop time of 0.298952 on 1 procs for 359 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.68633022 -329.688735993 -329.688735993 Force two-norm initial, final = 0.837412 0.000196359 Force max component initial, final = 0.807044 0.000126262 Final line search alpha, max atom move = 1 0.000126262 Iterations, force evaluations = 359 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22972 | 0.22972 | 0.22972 | 0.0 | 76.84 Neigh | 0.03248 | 0.03248 | 0.03248 | 0.0 | 10.86 Comm | 0.010164 | 0.010164 | 0.010164 | 0.0 | 3.40 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.02 Modify | 0.00037813 | 0.00037813 | 0.00037813 | 0.0 | 0.13 Other | | 0.02616 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14660 ave 14660 max 14660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14660 Ave neighs/atom = 126.379 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 : 1067993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1067993 -329.65441 -329.65441 148.92044 -37.770902 2.5919242 481.94029 -329.65441 0 1068000 -329.65531 -329.65531 -19.027524 -3.0630279 -7.7432276 -46.276315 -329.65531 0 1068100 -329.65574 -329.65574 -0.72101942 1.7866951 -2.200082 -1.7496714 -329.65574 0 1068200 -329.65574 -329.65574 0.61500097 0.16556988 1.8551323 -0.17569923 -329.65574 0 1068300 -329.65575 -329.65575 0.22286494 0.14026181 0.40089059 0.12744242 -329.65575 0 1068400 -329.65575 -329.65575 0.0071946472 0.0089070416 0.0054673948 0.0072095053 -329.65575 0 1068500 -329.65575 -329.65575 0.0011805321 0.00095045816 0.0011548716 0.0014362664 -329.65575 0 1068600 -329.65575 -329.65575 7.069209e-05 7.9772091e-05 0.00016947631 -3.7172128e-05 -329.65575 0 1068700 -329.65575 -329.65575 3.7828979e-08 4.3469808e-07 6.3693809e-07 -9.5814923e-07 -329.65575 0 1068713 -329.65575 -329.65575 -2.9563467e-06 -5.0648938e-06 -6.9134427e-07 -3.1128021e-06 -329.65575 0 Loop time of 0.49799 on 1 procs for 720 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.654410586 -329.65574516 -329.65574516 Force two-norm initial, final = 0.620245 7.46125e-09 Force max component initial, final = 0.598603 6.29211e-09 Final line search alpha, max atom move = 1 6.29211e-09 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41352 | 0.41352 | 0.41352 | 0.0 | 83.04 Neigh | 0.024151 | 0.024151 | 0.024151 | 0.0 | 4.85 Comm | 0.015295 | 0.015295 | 0.015295 | 0.0 | 3.07 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.03 Modify | 0.00055361 | 0.00055361 | 0.00055361 | 0.0 | 0.11 Other | | 0.04433 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14661 ave 14661 max 14661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14661 Ave neighs/atom = 126.388 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 : 1068713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1068713 -329.63295 -329.63295 103.94279 -4.1127733 -1.7227039 317.66383 -329.63295 0 1068800 -329.63354 -329.63354 -0.55562016 -3.8238701 1.4804047 0.67660492 -329.63354 0 1068900 -329.63354 -329.63354 0.18318721 0.31363363 -0.14755581 0.38348381 -329.63354 0 1069000 -329.63354 -329.63354 0.27424082 0.32471265 0.2420785 0.25593131 -329.63354 0 1069100 -329.63354 -329.63354 0.10898441 0.02466845 0.15272947 0.14955532 -329.63354 0 1069200 -329.63354 -329.63354 0.060203189 0.073363687 0.021575386 0.085670495 -329.63354 0 1069300 -329.63354 -329.63354 0.066594505 0.10641684 0.043248402 0.050118276 -329.63354 0 1069400 -329.63354 -329.63354 0.094820304 0.13979989 0.047334433 0.097326586 -329.63354 0 1069500 -329.63354 -329.63354 0.0001917686 -0.0006302897 -0.0049159541 0.0061215497 -329.63354 0 1069600 -329.63354 -329.63354 3.957485e-05 0.00033507142 -0.00027662326 6.0276385e-05 -329.63354 0 1069700 -329.63354 -329.63354 3.3611469e-07 6.5218182e-08 4.575656e-06 -3.6325301e-06 -329.63354 0 1069784 -329.63354 -329.63354 4.366798e-09 -7.1303753e-10 1.081763e-10 1.3705255e-08 -329.63354 0 Loop time of 0.727627 on 1 procs for 1071 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.632950726 -329.633544686 -329.633544686 Force two-norm initial, final = 0.40793 1.92315e-11 Force max component initial, final = 0.394612 1.70247e-11 Final line search alpha, max atom move = 1 1.70247e-11 Iterations, force evaluations = 1071 2142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62357 | 0.62357 | 0.62357 | 0.0 | 85.70 Neigh | 0.014054 | 0.014054 | 0.014054 | 0.0 | 1.93 Comm | 0.021491 | 0.021491 | 0.021491 | 0.0 | 2.95 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00099087 | 0.00099087 | 0.00099087 | 0.0 | 0.14 Other | | 0.06736 | | | 9.26 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: 14665 ave 14665 max 14665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14665 Ave neighs/atom = 126.422 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 : 1069784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1069784 -329.62269 -329.62269 53.221427 11.424818 -2.3724318 150.61189 -329.62269 0 1069800 -329.62283 -329.62283 16.208775 22.66261 22.934454 3.0292625 -329.62283 0 1069900 -329.62284 -329.62284 -0.82737522 1.2505663 -3.300963 -0.43172894 -329.62284 0 1070000 -329.62284 -329.62284 -0.33166586 -0.8875812 1.0915573 -1.1989737 -329.62284 0 1070100 -329.62284 -329.62284 0.87300777 0.36454433 0.99311873 1.2613603 -329.62284 0 1070200 -329.62284 -329.62284 0.20550685 0.10669997 0.25441606 0.25540452 -329.62284 0 1070300 -329.62284 -329.62284 -0.015252755 -0.018411795 -0.0054035357 -0.021942934 -329.62284 0 1070400 -329.62284 -329.62284 9.5695596e-05 -0.00097633932 0.00046214186 0.00080128424 -329.62284 0 1070500 -329.62284 -329.62284 -3.0030779e-08 -7.7984698e-07 6.0899508e-07 8.0759558e-08 -329.62284 0 1070534 -329.62284 -329.62284 1.9192216e-07 1.6883609e-07 1.612248e-07 2.457056e-07 -329.62284 0 Loop time of 0.503566 on 1 procs for 750 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.622692403 -329.622839469 -329.622839469 Force two-norm initial, final = 0.194517 5.2359e-10 Force max component initial, final = 0.187112 3.0525e-10 Final line search alpha, max atom move = 1 3.0525e-10 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43379 | 0.43379 | 0.43379 | 0.0 | 86.14 Neigh | 0.0075843 | 0.0075843 | 0.0075843 | 0.0 | 1.51 Comm | 0.01474 | 0.01474 | 0.01474 | 0.0 | 2.93 Output | 0.00013351 | 0.00013351 | 0.00013351 | 0.0 | 0.03 Modify | 0.0005877 | 0.0005877 | 0.0005877 | 0.0 | 0.12 Other | | 0.04673 | | | 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: 14661 ave 14661 max 14661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14661 Ave neighs/atom = 126.388 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 : 1070534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1070534 -329.62401 -329.62401 -7.3444904 -1.0248108 -0.92974399 -20.078916 -329.62401 0 1070600 -329.62402 -329.62402 -0.36365183 0.29951594 -0.85480549 -0.53566593 -329.62402 0 1070700 -329.62402 -329.62402 0.77320279 0.70098706 0.53538584 1.0832355 -329.62402 0 1070800 -329.62402 -329.62402 -0.0038716697 -0.00048111463 0.0030496 -0.014183494 -329.62402 0 1070900 -329.62402 -329.62402 0.00030108537 0.005549632 -0.0050130824 0.00036670651 -329.62402 0 1070927 -329.62402 -329.62402 -3.8772958e-05 -0.0004116347 -0.0019883908 0.0022837066 -329.62402 0 Loop time of 0.269222 on 1 procs for 393 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.624009093 -329.624024487 -329.624024487 Force two-norm initial, final = 0.0298701 3.93181e-06 Force max component initial, final = 0.0249462 2.8373e-06 Final line search alpha, max atom move = 1 2.8373e-06 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23289 | 0.23289 | 0.23289 | 0.0 | 86.51 Neigh | 0.0031714 | 0.0031714 | 0.0031714 | 0.0 | 1.18 Comm | 0.0078642 | 0.0078642 | 0.0078642 | 0.0 | 2.92 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.02 Modify | 0.00033045 | 0.00033045 | 0.00033045 | 0.0 | 0.12 Other | | 0.0249 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14664 ave 14664 max 14664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14664 Ave neighs/atom = 126.414 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 : 1070927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1070927 -329.63684 -329.63684 -64.38269 -10.067791 0.67735533 -183.75763 -329.63684 0 1071000 -329.63705 -329.63705 7.4696276 10.232237 5.3174258 6.8592204 -329.63705 0 1071100 -329.63706 -329.63706 -0.62032434 -0.84503193 -0.46242848 -0.5535126 -329.63706 0 1071200 -329.63706 -329.63706 0.054581462 0.06142356 0.052405608 0.049915217 -329.63706 0 1071300 -329.63706 -329.63706 0.0016637588 0.0016581677 0.0016752464 0.0016578623 -329.63706 0 1071319 -329.63706 -329.63706 -2.2658431e-06 0.00013786148 0.00013833971 -0.00028299872 -329.63706 0 Loop time of 0.281763 on 1 procs for 392 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 = -329.636841258 -329.637055564 -329.637055564 Force two-norm initial, final = 0.236475 8.21631e-07 Force max component initial, final = 0.2283 3.516e-07 Final line search alpha, max atom move = 1 3.516e-07 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23456 | 0.23456 | 0.23456 | 0.0 | 83.25 Neigh | 0.012196 | 0.012196 | 0.012196 | 0.0 | 4.33 Comm | 0.0087278 | 0.0087278 | 0.0087278 | 0.0 | 3.10 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.02 Modify | 0.00031972 | 0.00031972 | 0.00031972 | 0.0 | 0.11 Other | | 0.0259 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14675 ave 14675 max 14675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14675 Ave neighs/atom = 126.509 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 : 1071319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071319 -329.66076 -329.66076 -107.84157 9.3468194 0.38209228 -333.25364 -329.66076 0 1071400 -329.66145 -329.66145 0.39352318 2.5538129 3.7388572 -5.1121006 -329.66145 0 1071500 -329.66146 -329.66146 -1.0411055 -1.2648942 -1.0110676 -0.84735452 -329.66146 0 1071600 -329.66146 -329.66146 0.018264361 0.013917662 0.018306163 0.022569259 -329.66146 0 1071622 -329.66146 -329.66146 0.001743703 -0.058324245 0.091386189 -0.027830835 -329.66146 0 Loop time of 0.251691 on 1 procs for 303 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.660760913 -329.66145604 -329.66145604 Force two-norm initial, final = 0.428008 0.000140005 Force max component initial, final = 0.414009 0.000113519 Final line search alpha, max atom move = 1 0.000113519 Iterations, force evaluations = 303 606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19577 | 0.19577 | 0.19577 | 0.0 | 77.78 Neigh | 0.024181 | 0.024181 | 0.024181 | 0.0 | 9.61 Comm | 0.0085135 | 0.0085135 | 0.0085135 | 0.0 | 3.38 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.02 Modify | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.11 Other | | 0.02289 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1071622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071622 -329.6951 -329.6951 -145.91742 40.511834 -3.4508609 -474.81323 -329.6951 0 1071700 -329.69653 -329.69653 -6.8515796 -0.098161918 -9.9712405 -10.485336 -329.69653 0 1071800 -329.69654 -329.69654 1.8312322 0.44013839 -0.10499558 5.1585538 -329.69654 0 1071900 -329.69654 -329.69654 -0.26171236 -1.0882702 0.19365594 0.10947715 -329.69654 0 1072000 -329.69654 -329.69654 0.2868373 0.10151369 0.20677382 0.5522244 -329.69654 0 1072100 -329.69654 -329.69654 0.025389452 -0.074588299 0.080163691 0.070592962 -329.69654 0 1072200 -329.69654 -329.69654 0.08072776 0.1580931 -0.019157889 0.10324807 -329.69654 0 1072300 -329.69654 -329.69654 0.055652925 -0.01380371 0.11545371 0.065308773 -329.69654 0 1072400 -329.69654 -329.69654 0.001048035 0.0061844036 -0.0053596232 0.0023193245 -329.69654 0 1072415 -329.69654 -329.69654 -0.00087727928 -0.00074194407 -0.00085978869 -0.0010301051 -329.69654 0 Loop time of 0.577908 on 1 procs for 793 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.695104215 -329.696540434 -329.696540434 Force two-norm initial, final = 0.611537 2.03739e-06 Force max component initial, final = 0.589813 1.27968e-06 Final line search alpha, max atom move = 1 1.27968e-06 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47206 | 0.47206 | 0.47206 | 0.0 | 81.68 Neigh | 0.035944 | 0.035944 | 0.035944 | 0.0 | 6.22 Comm | 0.01805 | 0.01805 | 0.01805 | 0.0 | 3.12 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00065255 | 0.00065255 | 0.00065255 | 0.0 | 0.11 Other | | 0.05107 | | | 8.84 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: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 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 : 1072415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1072415 -329.73944 -329.73944 -190.85701 57.002815 -12.062212 -617.51164 -329.73944 0 1072500 -329.74189 -329.74189 -10.228587 -22.277761 14.118069 -22.526069 -329.74189 0 1072600 -329.74192 -329.74192 -0.75747691 -0.22444617 -2.0307674 -0.017217159 -329.74192 0 1072700 -329.74192 -329.74192 -0.53377213 -0.53052205 -0.69268097 -0.37811337 -329.74192 0 1072800 -329.74192 -329.74192 0.0078087796 -0.23842555 0.10542874 0.15642316 -329.74192 0 1072900 -329.74192 -329.74192 0.0047226171 0.0077240456 0.002577748 0.0038660577 -329.74192 0 1072990 -329.74192 -329.74192 0.00090345173 0.0010748595 0.00073854692 0.00089694881 -329.74192 0 Loop time of 0.419549 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 = -329.739437607 -329.741919773 -329.741919773 Force two-norm initial, final = 0.795647 1.96849e-06 Force max component initial, final = 0.766968 1.33463e-06 Final line search alpha, max atom move = 1 1.33463e-06 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33743 | 0.33743 | 0.33743 | 0.0 | 80.43 Neigh | 0.032176 | 0.032176 | 0.032176 | 0.0 | 7.67 Comm | 0.013298 | 0.013298 | 0.013298 | 0.0 | 3.17 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.02 Modify | 0.0004642 | 0.0004642 | 0.0004642 | 0.0 | 0.11 Other | | 0.0361 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 91 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1072990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1072990 -329.79389 -329.79389 -245.93562 50.473032 -24.838103 -763.4418 -329.79389 0 1073000 -329.79696 -329.79696 50.013711 5.6726381 -24.347146 168.71564 -329.79696 0 1073100 -329.79775 -329.79775 -7.230469 -14.38629 1.9698206 -9.2749373 -329.79775 0 1073200 -329.79777 -329.79777 -0.62824547 -4.3824137 0.97366926 1.524008 -329.79777 0 1073300 -329.79777 -329.79777 0.19295517 0.28882168 0.29104773 -0.0010038989 -329.79777 0 1073400 -329.79777 -329.79777 -0.016911724 -0.005980571 -0.01618772 -0.028566881 -329.79777 0 1073500 -329.79777 -329.79777 -0.00012620528 0.0034528729 -0.0077305951 0.0038991064 -329.79777 0 1073600 -329.79777 -329.79777 0.00027638521 -1.1079411e-05 0.00014038415 0.00069985089 -329.79777 0 1073700 -329.79777 -329.79777 2.2566058e-06 -0.00010042408 0.00011967851 -1.2484612e-05 -329.79777 0 1073800 -329.79777 -329.79777 -3.7983431e-08 6.1079082e-07 2.5065115e-07 -9.7539227e-07 -329.79777 0 1073833 -329.79777 -329.79777 2.8375337e-08 3.0711679e-08 2.7475865e-08 2.6938468e-08 -329.79777 0 Loop time of 0.598583 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 = -329.793888324 -329.797767891 -329.797767891 Force two-norm initial, final = 0.981687 7.49237e-11 Force max component initial, final = 0.948046 3.81242e-11 Final line search alpha, max atom move = 1 3.81242e-11 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49725 | 0.49725 | 0.49725 | 0.0 | 83.07 Neigh | 0.028893 | 0.028893 | 0.028893 | 0.0 | 4.83 Comm | 0.018251 | 0.018251 | 0.018251 | 0.0 | 3.05 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.03 Modify | 0.00067043 | 0.00067043 | 0.00067043 | 0.0 | 0.11 Other | | 0.05336 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 1073833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073833 -329.85905 -329.85905 -304.95573 28.940042 -38.830679 -904.97655 -329.85905 0 1073900 -329.86455 -329.86455 -22.994199 -15.899542 -29.468948 -23.614107 -329.86455 0 1074000 -329.86464 -329.86464 5.0100958 6.159034 2.9317987 5.9394549 -329.86464 0 1074100 -329.86464 -329.86464 0.75875937 1.5488392 -0.76074303 1.4881819 -329.86464 0 1074200 -329.86464 -329.86464 0.047539806 0.067838436 0.057758444 0.017022539 -329.86464 0 1074300 -329.86464 -329.86464 0.026973116 0.03349798 0.025066921 0.022354448 -329.86464 0 1074400 -329.86464 -329.86464 7.3394863e-05 0.00014649596 0.0002135507 -0.00013986207 -329.86464 0 1074500 -329.86464 -329.86464 -4.1895754e-08 3.8071027e-07 4.1605432e-07 -9.2245185e-07 -329.86464 0 1074519 -329.86464 -329.86464 -7.6221609e-08 -1.0915649e-07 -8.611096e-08 -3.3397374e-08 -329.86464 0 Loop time of 0.515993 on 1 procs for 686 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.859053001 -329.864639742 -329.864639742 Force two-norm initial, final = 1.162 2.99791e-10 Force max component initial, final = 1.12354 1.3546e-10 Final line search alpha, max atom move = 1 1.3546e-10 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42089 | 0.42089 | 0.42089 | 0.0 | 81.57 Neigh | 0.032497 | 0.032497 | 0.032497 | 0.0 | 6.30 Comm | 0.01613 | 0.01613 | 0.01613 | 0.0 | 3.13 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.03 Modify | 0.00063276 | 0.00063276 | 0.00063276 | 0.0 | 0.12 Other | | 0.04567 | | | 8.85 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: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 88 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1074519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1074519 -329.93534 -329.93534 -354.44324 8.0285168 -47.615958 -1023.7423 -329.93534 0 1074600 -329.94267 -329.94267 -2.1441301 -3.8454791 -3.4868569 0.89994555 -329.94267 0 1074700 -329.94271 -329.94271 -0.33078732 0.19530689 -2.3768543 1.1891855 -329.94271 0 1074800 -329.94271 -329.94271 0.42660925 -0.11035333 0.59477395 0.79540714 -329.94271 0 1074900 -329.94271 -329.94271 1.212313 1.3606624 1.494917 0.78135945 -329.94271 0 1075000 -329.94271 -329.94271 0.00033162346 0.0086292719 -0.0083703257 0.00073592424 -329.94271 0 1075100 -329.94271 -329.94271 3.6551121e-07 -1.3797107e-05 -1.0658617e-05 2.5552258e-05 -329.94271 0 1075121 -329.94271 -329.94271 -2.8159238e-07 -1.5132753e-05 1.5674901e-05 -1.3869246e-06 -329.94271 0 Loop time of 0.455233 on 1 procs for 602 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.935336632 -329.942709607 -329.942709607 Force two-norm initial, final = 1.31447 2.73304e-08 Force max component initial, final = 1.27061 1.94487e-08 Final line search alpha, max atom move = 1 1.94487e-08 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36652 | 0.36652 | 0.36652 | 0.0 | 80.51 Neigh | 0.03367 | 0.03367 | 0.03367 | 0.0 | 7.40 Comm | 0.014672 | 0.014672 | 0.014672 | 0.0 | 3.22 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00055075 | 0.00055075 | 0.00055075 | 0.0 | 0.12 Other | | 0.03972 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 1075121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075121 -330.02171 -330.02171 -382.78133 -2.9503788 -46.010333 -1099.3833 -330.02171 0 1075200 -330.03048 -330.03048 -11.775227 -22.61581 -1.1372271 -11.572644 -330.03048 0 1075300 -330.03058 -330.03058 -4.1913473 -8.925687 -1.4826799 -2.1656749 -330.03058 0 1075400 -330.03058 -330.03058 -1.8213414 -1.4752498 -1.1437225 -2.8450518 -330.03058 0 1075500 -330.03058 -330.03058 -0.12529725 -0.5486163 -0.5983032 0.77102775 -330.03058 0 1075600 -330.03058 -330.03058 0.026558754 0.041298792 -0.23616677 0.27454425 -330.03058 0 1075654 -330.03058 -330.03058 0.040931916 0.045164091 0.017022892 0.060608766 -330.03058 0 Loop time of 0.41124 on 1 procs for 533 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.021705224 -330.030579487 -330.030579487 Force two-norm initial, final = 1.41276 0.000112813 Force max component initial, final = 1.36403 7.52123e-05 Final line search alpha, max atom move = 1 7.52123e-05 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31918 | 0.31918 | 0.31918 | 0.0 | 77.61 Neigh | 0.043241 | 0.043241 | 0.043241 | 0.0 | 10.51 Comm | 0.013772 | 0.013772 | 0.013772 | 0.0 | 3.35 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00045395 | 0.00045395 | 0.00045395 | 0.0 | 0.11 Other | | 0.03451 | | | 8.39 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: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 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 : 1075654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075654 -330.11488 -330.11488 -392.64596 -16.232031 -36.038488 -1125.6673 -330.11488 0 1075700 -330.12448 -330.12448 12.7456 -5.3297228 38.27309 5.2934313 -330.12448 0 1075800 -330.12473 -330.12473 2.773948 9.2018275 -1.1311134 0.25113 -330.12473 0 1075900 -330.12474 -330.12474 0.49799792 0.6400368 -0.096822822 0.95077977 -330.12474 0 1076000 -330.12474 -330.12474 -0.039441325 -0.34015848 0.072140558 0.14969395 -330.12474 0 1076100 -330.12474 -330.12474 0.0028087497 0.0058962005 0.0079491055 -0.0054190569 -330.12474 0 1076200 -330.12474 -330.12474 0.00046604879 0.00053897345 0.00041753201 0.00044164092 -330.12474 0 1076213 -330.12474 -330.12474 1.5852862e-07 3.6763456e-06 5.0538181e-07 -3.7061416e-06 -330.12474 0 Loop time of 0.478105 on 1 procs for 559 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 = -330.114883862 -330.12473675 -330.12473675 Force two-norm initial, final = 1.44856 4.19205e-08 Force max component initial, final = 1.39616 1.45104e-08 Final line search alpha, max atom move = 1 1.45104e-08 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37447 | 0.37447 | 0.37447 | 0.0 | 78.32 Neigh | 0.037898 | 0.037898 | 0.037898 | 0.0 | 7.93 Comm | 0.026051 | 0.026051 | 0.026051 | 0.0 | 5.45 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.03 Modify | 0.00050449 | 0.00050449 | 0.00050449 | 0.0 | 0.11 Other | | 0.03904 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 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 : 1076213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1076213 -330.20984 -330.20984 -391.25782 -47.314925 -21.496921 -1104.9616 -330.20984 0 1076300 -330.2199 -330.2199 6.7733741 9.1693037 3.856613 7.2942055 -330.2199 0 1076400 -330.22001 -330.22001 1.0304315 -3.7371534 0.54169322 6.2867546 -330.22001 0 1076500 -330.22001 -330.22001 -1.1728977 -1.4232293 -0.58759813 -1.5078656 -330.22001 0 1076600 -330.22001 -330.22001 -0.45153257 -0.18815464 -0.42198298 -0.74446008 -330.22001 0 1076700 -330.22001 -330.22001 0.084028594 0.0017518661 0.060160396 0.19017352 -330.22001 0 1076800 -330.22001 -330.22001 0.0068900111 0.027091342 0.024207949 -0.030629258 -330.22001 0 1076900 -330.22001 -330.22001 0.0048274708 0.022462867 -0.017383408 0.0094029536 -330.22001 0 1077000 -330.22001 -330.22001 2.7901852e-06 -3.9132232e-05 5.1616882e-05 -4.1140945e-06 -330.22001 0 1077100 -330.22001 -330.22001 -4.0671811e-07 1.8708597e-06 1.6526019e-06 -4.743616e-06 -330.22001 0 1077101 -330.22001 -330.22001 -1.7526449e-08 9.5112028e-08 -1.7333497e-07 2.5643593e-08 -330.22001 0 Loop time of 0.657688 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 = -330.209840536 -330.22001039 -330.22001039 Force two-norm initial, final = 1.42511 7.70119e-10 Force max component initial, final = 1.37 2.14839e-10 Final line search alpha, max atom move = 1 2.14839e-10 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53982 | 0.53982 | 0.53982 | 0.0 | 82.08 Neigh | 0.038271 | 0.038271 | 0.038271 | 0.0 | 5.82 Comm | 0.020313 | 0.020313 | 0.020313 | 0.0 | 3.09 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00078487 | 0.00078487 | 0.00078487 | 0.0 | 0.12 Other | | 0.05836 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 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 : 1077101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1077101 -330.30033 -330.30033 -372.19263 -90.144796 1.1626758 -1027.5958 -330.30033 0 1077200 -330.30984 -330.30984 -5.924238 -6.4507188 -7.2137366 -4.1082586 -330.30984 0 1077300 -330.30986 -330.30986 -2.3570595 -3.1660117 -1.8673206 -2.0378462 -330.30986 0 1077400 -330.30986 -330.30986 0.029821128 -0.24094219 0.05838864 0.27201693 -330.30986 0 1077500 -330.30986 -330.30986 0.0011150258 -0.017919795 0.016948073 0.0043167994 -330.30986 0 1077600 -330.30986 -330.30986 2.5290135e-06 5.367536e-08 4.1554137e-05 -3.4020772e-05 -330.30986 0 1077700 -330.30986 -330.30986 -5.8711594e-07 -4.6931936e-06 1.2129051e-06 1.7189408e-06 -330.30986 0 1077800 -330.30986 -330.30986 7.4887758e-08 -6.0623586e-08 1.6147123e-07 1.2381563e-07 -330.30986 0 1077847 -330.30986 -330.30986 4.547433e-09 6.995071e-09 -1.2087075e-09 7.8559355e-09 -330.30986 0 Loop time of 0.536926 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 = -330.300331462 -330.309861075 -330.309861075 Force two-norm initial, final = 1.33081 1.42145e-11 Force max component initial, final = 1.27365 9.73948e-12 Final line search alpha, max atom move = 1 9.73948e-12 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44436 | 0.44436 | 0.44436 | 0.0 | 82.76 Neigh | 0.027587 | 0.027587 | 0.027587 | 0.0 | 5.14 Comm | 0.01649 | 0.01649 | 0.01649 | 0.0 | 3.07 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00062633 | 0.00062633 | 0.00062633 | 0.0 | 0.12 Other | | 0.04775 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14769 ave 14769 max 14769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14769 Ave neighs/atom = 127.319 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 : 1077847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1077847 -330.37877 -330.37877 -320.24148 -128.17668 36.515045 -869.06282 -330.37877 0 1077900 -330.38604 -330.38604 27.000983 -3.3196351 52.811744 31.510841 -330.38604 0 1078000 -330.38632 -330.38632 -5.2269543 -0.87987085 -21.718607 6.9176152 -330.38632 0 1078100 -330.38633 -330.38633 -1.8547033 -1.3655117 -2.6233371 -1.575261 -330.38633 0 1078200 -330.38633 -330.38633 2.8752459 4.3506724 -1.841386 6.1164512 -330.38633 0 1078300 -330.38633 -330.38633 -0.11541541 -0.054679313 -0.18833839 -0.10322853 -330.38633 0 1078400 -330.38633 -330.38633 -0.00018913473 -5.7835188e-06 -0.0005203282 -4.1292486e-05 -330.38633 0 1078500 -330.38633 -330.38633 -4.4748201e-05 -4.4512731e-05 -3.8879059e-05 -5.0852814e-05 -330.38633 0 1078568 -330.38633 -330.38633 4.4278621e-05 4.6679639e-05 3.8603654e-05 4.7552571e-05 -330.38633 0 Loop time of 0.562555 on 1 procs for 721 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.378771587 -330.386333754 -330.386333754 Force two-norm initial, final = 1.13528 9.55164e-08 Force max component initial, final = 1.07682 5.89352e-08 Final line search alpha, max atom move = 1 5.89352e-08 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44694 | 0.44694 | 0.44694 | 0.0 | 79.45 Neigh | 0.047762 | 0.047762 | 0.047762 | 0.0 | 8.49 Comm | 0.018256 | 0.018256 | 0.018256 | 0.0 | 3.25 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.0006659 | 0.0006659 | 0.0006659 | 0.0 | 0.12 Other | | 0.0488 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 138 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 : 1078568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1078568 -330.43698 -330.43698 -222.03356 -146.31094 80.744947 -600.53467 -330.43698 0 1078600 -330.44099 -330.44099 -153.53634 -164.13029 -137.15714 -159.32159 -330.44099 0 1078700 -330.44116 -330.44116 17.589248 29.139891 7.923547 15.704306 -330.44116 0 1078800 -330.44121 -330.44121 -0.18465054 0.286227 -0.77613317 -0.064045465 -330.44121 0 1078900 -330.44121 -330.44121 0.33961037 0.4356927 0.16563693 0.41750149 -330.44121 0 1079000 -330.44121 -330.44121 0.21098116 0.36851627 0.15225999 0.11216723 -330.44121 0 1079026 -330.44121 -330.44121 0.042388452 2.0753212e-05 0.069940252 0.05720435 -330.44121 0 Loop time of 0.355054 on 1 procs for 458 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.436983722 -330.44120817 -330.44120817 Force two-norm initial, final = 0.804887 0.000121369 Force max component initial, final = 0.743894 8.66023e-05 Final line search alpha, max atom move = 1 8.66023e-05 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27335 | 0.27335 | 0.27335 | 0.0 | 76.99 Neigh | 0.039944 | 0.039944 | 0.039944 | 0.0 | 11.25 Comm | 0.01194 | 0.01194 | 0.01194 | 0.0 | 3.36 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.00038362 | 0.00038362 | 0.00038362 | 0.0 | 0.11 Other | | 0.02935 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 Neighbor list builds = 110 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1079026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1079026 -330.46898 -330.46898 -87.826146 -138.99612 125.69102 -250.17334 -330.46898 0 1079100 -330.4699 -330.4699 1.1236005 3.3188172 -1.4637166 1.515701 -330.4699 0 1079200 -330.46992 -330.46992 -0.81451447 0.52741874 -0.59304188 -2.3779203 -330.46992 0 1079300 -330.46992 -330.46992 -0.25254849 -0.38384477 0.029235727 -0.40303643 -330.46992 0 1079400 -330.46992 -330.46992 1.3289496 1.167307 0.41138051 2.4081614 -330.46992 0 1079500 -330.46992 -330.46992 0.0056747005 -0.025192303 0.029609553 0.012606852 -330.46992 0 1079600 -330.46992 -330.46992 0.054976373 0.060714961 0.044988682 0.059225477 -330.46992 0 1079641 -330.46992 -330.46992 -0.0016503049 0.0010163353 -0.00097721838 -0.0049900316 -330.46992 0 Loop time of 0.441441 on 1 procs for 615 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.468977201 -330.469922442 -330.469922442 Force two-norm initial, final = 0.400551 1.67808e-05 Force max component initial, final = 0.30983 6.18059e-06 Final line search alpha, max atom move = 1 6.18059e-06 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36448 | 0.36448 | 0.36448 | 0.0 | 82.57 Neigh | 0.023896 | 0.023896 | 0.023896 | 0.0 | 5.41 Comm | 0.013503 | 0.013503 | 0.013503 | 0.0 | 3.06 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00052261 | 0.00052261 | 0.00052261 | 0.0 | 0.12 Other | | 0.03894 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14822 ave 14822 max 14822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14822 Ave neighs/atom = 127.776 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 : 1079641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1079641 -330.47345 -330.47345 42.78529 -139.84075 178.5091 89.687519 -330.47345 0 1079700 -330.47365 -330.47365 -0.80766991 -1.0330061 0.90230666 -2.2923103 -330.47365 0 1079800 -330.47365 -330.47365 0.085282642 -0.1019757 0.83975962 -0.48193599 -330.47365 0 1079900 -330.47365 -330.47365 -0.047112097 -0.25788418 0.14149034 -0.024942454 -330.47365 0 1080000 -330.47365 -330.47365 0.27241029 1.693971 0.11712553 -0.99386564 -330.47365 0 1080100 -330.47365 -330.47365 0.033530685 0.018414541 0.078697231 0.0034802844 -330.47365 0 1080200 -330.47365 -330.47365 3.2447788e-05 2.0775717e-05 0.00038082143 -0.00030425378 -330.47365 0 1080300 -330.47365 -330.47365 -3.0550312e-05 3.9860045e-05 -6.0873572e-05 -7.063741e-05 -330.47365 0 1080400 -330.47365 -330.47365 3.5524759e-07 4.2379585e-07 5.1808714e-07 1.2385979e-07 -330.47365 0 1080454 -330.47365 -330.47365 1.5206787e-07 2.0057252e-07 1.299128e-07 1.257183e-07 -330.47365 0 Loop time of 0.564492 on 1 procs for 813 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.473448112 -330.473649698 -330.473649698 Force two-norm initial, final = 0.305834 3.35671e-10 Force max component initial, final = 0.221057 2.48444e-10 Final line search alpha, max atom move = 1 2.48444e-10 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49006 | 0.49006 | 0.49006 | 0.0 | 86.81 Neigh | 0.0045362 | 0.0045362 | 0.0045362 | 0.0 | 0.80 Comm | 0.01641 | 0.01641 | 0.01641 | 0.0 | 2.91 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.03 Modify | 0.00069308 | 0.00069308 | 0.00069308 | 0.0 | 0.12 Other | | 0.05261 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3432 ave 3432 max 3432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 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 : 1080454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080454 -330.45398 -330.45398 151.62328 -154.80342 226.63127 383.042 -330.45398 0 1080500 -330.45526 -330.45526 -7.1404344 9.3476505 -17.173532 -13.595422 -330.45526 0 1080600 -330.45531 -330.45531 0.56232572 0.21840181 1.5709109 -0.10233555 -330.45531 0 1080700 -330.45531 -330.45531 0.42520058 0.927778 -0.42108449 0.76890822 -330.45531 0 1080800 -330.45531 -330.45531 0.01595295 0.084103225 0.068990869 -0.10523524 -330.45531 0 1080900 -330.45531 -330.45531 -0.00080798459 -0.010722547 -0.0026679608 0.010966554 -330.45531 0 1081000 -330.45531 -330.45531 -9.2223805e-05 -0.00010340704 -0.00010902235 -6.4242026e-05 -330.45531 0 1081015 -330.45531 -330.45531 0.00022198927 0.00011269393 0.0003317181 0.00022155577 -330.45531 0 Loop time of 0.397881 on 1 procs for 561 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.453975799 -330.45530608 -330.45530608 Force two-norm initial, final = 0.600905 5.18849e-07 Force max component initial, final = 0.474356 4.10756e-07 Final line search alpha, max atom move = 1 4.10756e-07 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32985 | 0.32985 | 0.32985 | 0.0 | 82.90 Neigh | 0.020361 | 0.020361 | 0.020361 | 0.0 | 5.12 Comm | 0.01214 | 0.01214 | 0.01214 | 0.0 | 3.05 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.03 Modify | 0.0004518 | 0.0004518 | 0.0004518 | 0.0 | 0.11 Other | | 0.03498 | | | 8.79 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: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 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 : 1081015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1081015 -330.41849 -330.41849 200.27383 -172.16111 237.97829 535.0043 -330.41849 0 1081100 -330.42084 -330.42084 -1.4002551 -2.0361179 -2.4777542 0.31310671 -330.42084 0 1081200 -330.42086 -330.42086 -0.062025303 0.026694898 -0.49311457 0.28034377 -330.42086 0 1081300 -330.42086 -330.42086 -0.01400249 -9.0966898e-05 -0.011146622 -0.030769882 -330.42086 0 1081375 -330.42086 -330.42086 1.3702126e-05 1.0150692e-05 2.161017e-05 9.3455173e-06 -330.42086 0 Loop time of 0.271296 on 1 procs for 360 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 = -330.418492155 -330.420861491 -330.420861491 Force two-norm initial, final = 0.781679 4.45892e-07 Force max component initial, final = 0.662615 1.28793e-07 Final line search alpha, max atom move = 1 1.28793e-07 Iterations, force evaluations = 360 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21649 | 0.21649 | 0.21649 | 0.0 | 79.80 Neigh | 0.022522 | 0.022522 | 0.022522 | 0.0 | 8.30 Comm | 0.0086317 | 0.0086317 | 0.0086317 | 0.0 | 3.18 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.02 Modify | 0.00029802 | 0.00029802 | 0.00029802 | 0.0 | 0.11 Other | | 0.02331 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 1081375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1081375 -330.37451 -330.37451 212.38195 -177.05942 226.05277 588.15249 -330.37451 0 1081400 -330.37708 -330.37708 -17.841878 -24.983667 -9.7962124 -18.745755 -330.37708 0 1081500 -330.37724 -330.37724 -1.8049574 -1.5977083 -2.8714611 -0.94570277 -330.37724 0 1081600 -330.37724 -330.37724 0.72337813 0.96018474 0.28518918 0.92476049 -330.37724 0 1081700 -330.37724 -330.37724 -0.090125347 0.4353497 -0.14940838 -0.55631736 -330.37724 0 1081800 -330.37724 -330.37724 0.00071625097 0.00034608593 0.0010328534 0.00076981353 -330.37724 0 1081900 -330.37724 -330.37724 3.5073695e-06 2.3931964e-05 2.7197238e-05 -4.0607094e-05 -330.37724 0 1082000 -330.37724 -330.37724 -8.4010249e-08 1.9228848e-07 -8.3414955e-08 -3.6090428e-07 -330.37724 0 1082006 -330.37724 -330.37724 3.9863032e-07 9.8226744e-08 8.0551581e-07 2.921484e-07 -330.37724 0 Loop time of 0.448962 on 1 procs for 631 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.374505119 -330.377240677 -330.377240677 Force two-norm initial, final = 0.839489 1.07244e-09 Force max component initial, final = 0.728537 9.97773e-10 Final line search alpha, max atom move = 1 9.97773e-10 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37895 | 0.37895 | 0.37895 | 0.0 | 84.41 Neigh | 0.015136 | 0.015136 | 0.015136 | 0.0 | 3.37 Comm | 0.013496 | 0.013496 | 0.013496 | 0.0 | 3.01 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.03 Modify | 0.00053167 | 0.00053167 | 0.00053167 | 0.0 | 0.12 Other | | 0.04073 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14812 ave 14812 max 14812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14812 Ave neighs/atom = 127.69 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 : 1082006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1082006 -330.32801 -330.32801 204.78622 -162.64032 201.3215 575.67747 -330.32801 0 1082100 -330.33054 -330.33054 -12.569736 -13.621614 -25.773123 1.6855293 -330.33054 0 1082200 -330.33055 -330.33055 -0.06083311 0.60520857 -0.57536408 -0.21234382 -330.33055 0 1082300 -330.33055 -330.33055 1.3689793 2.0557408 1.9459318 0.10526519 -330.33055 0 1082400 -330.33055 -330.33055 0.070161153 0.12307485 0.050338568 0.037070042 -330.33055 0 1082500 -330.33055 -330.33055 0.0011726396 0.0010935133 0.0060086049 -0.0035841992 -330.33055 0 1082544 -330.33055 -330.33055 -2.1364583e-05 -4.4093639e-05 -0.00020724117 0.00018724106 -330.33055 0 Loop time of 0.392778 on 1 procs for 538 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.328008792 -330.330552731 -330.330552731 Force two-norm initial, final = 0.810173 9.33601e-07 Force max component initial, final = 0.713183 2.56749e-07 Final line search alpha, max atom move = 1 2.56749e-07 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32484 | 0.32484 | 0.32484 | 0.0 | 82.70 Neigh | 0.020086 | 0.020086 | 0.020086 | 0.0 | 5.11 Comm | 0.012062 | 0.012062 | 0.012062 | 0.0 | 3.07 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.02 Modify | 0.00043869 | 0.00043869 | 0.00043869 | 0.0 | 0.11 Other | | 0.03527 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1082544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1082544 -330.28375 -330.28375 187.76493 -125.19446 170.22186 518.26738 -330.28375 0 1082600 -330.28575 -330.28575 17.72784 5.3729774 29.140508 18.670036 -330.28575 0 1082700 -330.28578 -330.28578 -2.6496092 2.0176428 -5.0075294 -4.9589411 -330.28578 0 1082800 -330.28578 -330.28578 0.10927632 0.33956562 -0.37111458 0.35937793 -330.28578 0 1082900 -330.28578 -330.28578 0.065857081 1.4807444 -0.76817578 -0.5149974 -330.28578 0 1083000 -330.28578 -330.28578 0.10781373 0.081680502 0.19587008 0.045890597 -330.28578 0 1083100 -330.28578 -330.28578 -0.00048541502 -0.0029978133 -0.00049157811 0.0020331464 -330.28578 0 1083200 -330.28578 -330.28578 2.8083237e-06 2.6127468e-06 1.6594095e-05 -1.0781871e-05 -330.28578 0 1083300 -330.28578 -330.28578 -9.9424875e-09 -9.8058641e-07 -6.1828288e-07 1.5690418e-06 -330.28578 0 1083319 -330.28578 -330.28578 1.6617329e-07 1.7483953e-07 1.6122017e-07 1.6246016e-07 -330.28578 0 Loop time of 0.567422 on 1 procs for 775 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.28375428 -330.285781492 -330.285781492 Force two-norm initial, final = 0.719056 3.70587e-10 Force max component initial, final = 0.642147 2.167e-10 Final line search alpha, max atom move = 1 2.167e-10 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47272 | 0.47272 | 0.47272 | 0.0 | 83.31 Neigh | 0.024734 | 0.024734 | 0.024734 | 0.0 | 4.36 Comm | 0.017266 | 0.017266 | 0.017266 | 0.0 | 3.04 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00067258 | 0.00067258 | 0.00067258 | 0.0 | 0.12 Other | | 0.05191 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14787 ave 14787 max 14787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14787 Ave neighs/atom = 127.474 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 : 1083319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083319 -330.24551 -330.24551 165.33379 -69.557809 135.55991 429.99926 -330.24551 0 1083400 -330.24689 -330.24689 -4.4277374 -2.6746896 -10.194839 -0.41368362 -330.24689 0 1083500 -330.2469 -330.2469 1.0444427 0.43898752 0.7785013 1.9158392 -330.2469 0 1083600 -330.2469 -330.2469 0.36356545 0.45113222 0.69662141 -0.05705729 -330.2469 0 1083700 -330.2469 -330.2469 -0.070726672 -0.037528326 0.020520043 -0.19517173 -330.2469 0 1083800 -330.2469 -330.2469 -0.00013387795 -0.0064966619 0.0034559417 0.0026390863 -330.2469 0 1083900 -330.2469 -330.2469 0.00065731853 -0.00047608795 0.001277227 0.0011708165 -330.2469 0 1084000 -330.2469 -330.2469 3.7472765e-06 7.2006826e-05 -2.2855771e-05 -3.7909226e-05 -330.2469 0 1084100 -330.2469 -330.2469 -7.337652e-08 -1.292445e-07 -1.2977284e-07 3.8887786e-08 -330.2469 0 1084200 -330.2469 -330.2469 1.4593068e-08 2.2999199e-08 1.2132926e-08 8.6470803e-09 -330.2469 0 1084261 -330.2469 -330.2469 -7.2621616e-09 -5.4992228e-09 -1.0205184e-08 -6.0820783e-09 -330.2469 0 Loop time of 0.66652 on 1 procs for 942 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.245508534 -330.246899124 -330.246899124 Force two-norm initial, final = 0.586914 1.66077e-11 Force max component initial, final = 0.532849 1.26472e-11 Final line search alpha, max atom move = 1 1.26472e-11 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56458 | 0.56458 | 0.56458 | 0.0 | 84.71 Neigh | 0.019742 | 0.019742 | 0.019742 | 0.0 | 2.96 Comm | 0.020044 | 0.020044 | 0.020044 | 0.0 | 3.01 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.02 Modify | 0.00084829 | 0.00084829 | 0.00084829 | 0.0 | 0.13 Other | | 0.06114 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 Neighbor list builds = 57 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1084261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1084261 -330.21606 -330.21606 133.1441 -16.266451 97.133747 318.56499 -330.21606 0 1084300 -330.21682 -330.21682 -3.0514335 -4.1369955 -0.62938284 -4.387922 -330.21682 0 1084400 -330.21683 -330.21683 -0.42842837 -0.21123624 -0.92861124 -0.14543765 -330.21683 0 1084500 -330.21683 -330.21683 -0.60258352 -0.32717698 -0.18431992 -1.2962536 -330.21683 0 1084600 -330.21683 -330.21683 -0.67616294 -0.43800575 -0.17857105 -1.411912 -330.21683 0 1084700 -330.21683 -330.21683 -0.0013112251 -0.018980251 0.029951231 -0.014904655 -330.21683 0 1084800 -330.21683 -330.21683 0.057564073 -0.046108996 0.12582388 0.092977334 -330.21683 0 1084900 -330.21683 -330.21683 -0.013029662 0.010761757 -0.0113268 -0.038523942 -330.21683 0 1085000 -330.21683 -330.21683 -0.00029990569 -0.005810528 0.0046633455 0.00024746536 -330.21683 0 1085076 -330.21683 -330.21683 -0.0019088356 -0.001451715 -0.0040960362 -0.00017875553 -330.21683 0 Loop time of 0.572534 on 1 procs for 815 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 = -330.216059364 -330.216834041 -330.216834041 Force two-norm initial, final = 0.429688 6.18538e-06 Force max component initial, final = 0.394808 5.07683e-06 Final line search alpha, max atom move = 1 5.07683e-06 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48353 | 0.48353 | 0.48353 | 0.0 | 84.45 Neigh | 0.018374 | 0.018374 | 0.018374 | 0.0 | 3.21 Comm | 0.017176 | 0.017176 | 0.017176 | 0.0 | 3.00 Output | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.02 Modify | 0.00068474 | 0.00068474 | 0.00068474 | 0.0 | 0.12 Other | | 0.05263 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 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 : 1085076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085076 -330.19711 -330.19711 85.143783 11.416345 55.245722 188.76928 -330.19711 0 1085100 -330.19738 -330.19738 3.1912524 3.7492959 3.8313107 1.9931507 -330.19738 0 1085200 -330.19739 -330.19739 -0.43276567 -0.90765046 0.9356691 -1.3263157 -330.19739 0 1085300 -330.19739 -330.19739 0.025497613 0.036265804 0.27798326 -0.23775623 -330.19739 0 1085400 -330.19739 -330.19739 0.20438933 0.33075353 -0.07065633 0.3530708 -330.19739 0 1085500 -330.19739 -330.19739 -0.0017979398 0.002856642 -0.0049359922 -0.0033144692 -330.19739 0 1085600 -330.19739 -330.19739 -1.3467288e-06 -8.4086062e-06 4.6586952e-08 4.321833e-06 -330.19739 0 1085700 -330.19739 -330.19739 -2.2827179e-06 -2.994056e-06 -1.5765492e-06 -2.2775485e-06 -330.19739 0 1085800 -330.19739 -330.19739 -9.3228896e-09 -7.09105e-09 -1.1631722e-08 -9.2458974e-09 -330.19739 0 1085818 -330.19739 -330.19739 -7.4091112e-09 -2.3695565e-08 -1.8897763e-09 3.3580079e-09 -330.19739 0 Loop time of 0.515586 on 1 procs for 742 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.197105033 -330.19739334 -330.19739334 Force two-norm initial, final = 0.254523 2.99453e-11 Force max component initial, final = 0.233972 2.93716e-11 Final line search alpha, max atom move = 1 2.93716e-11 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44102 | 0.44102 | 0.44102 | 0.0 | 85.54 Neigh | 0.011066 | 0.011066 | 0.011066 | 0.0 | 2.15 Comm | 0.01534 | 0.01534 | 0.01534 | 0.0 | 2.98 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.03 Modify | 0.00058842 | 0.00058842 | 0.00058842 | 0.0 | 0.11 Other | | 0.04744 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 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 : 1085818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085818 -330.18939 -330.18939 20.707428 3.7632256 11.664404 46.694655 -330.18939 0 1085900 -330.18942 -330.18942 -0.28071983 0.27047577 -1.5443417 0.43170642 -330.18942 0 1086000 -330.18942 -330.18942 -0.11103268 -0.28761914 -0.097176262 0.051697366 -330.18942 0 1086100 -330.18942 -330.18942 -0.28068924 -0.46716491 -0.22539266 -0.14951013 -330.18942 0 1086200 -330.18942 -330.18942 -0.043402625 -0.15572332 -0.03329397 0.058809419 -330.18942 0 1086300 -330.18942 -330.18942 0.010205887 0.16510347 -0.07303896 -0.061446851 -330.18942 0 1086400 -330.18942 -330.18942 -0.0038266009 -0.002864359 -0.0034836285 -0.0051318152 -330.18942 0 1086500 -330.18942 -330.18942 -0.012724939 -0.02109155 -0.01952662 0.0024433516 -330.18942 0 1086600 -330.18942 -330.18942 -4.7248442e-08 -6.8909824e-05 2.7036852e-05 4.1731227e-05 -330.18942 0 1086685 -330.18942 -330.18942 9.8010238e-06 9.5907324e-06 1.0144683e-05 9.6676558e-06 -330.18942 0 Loop time of 0.60237 on 1 procs for 867 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.18938559 -330.189417716 -330.189417716 Force two-norm initial, final = 0.0645655 2.10683e-08 Force max component initial, final = 0.05788 1.2575e-08 Final line search alpha, max atom move = 1 1.2575e-08 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52127 | 0.52127 | 0.52127 | 0.0 | 86.54 Neigh | 0.0060875 | 0.0060875 | 0.0060875 | 0.0 | 1.01 Comm | 0.017698 | 0.017698 | 0.017698 | 0.0 | 2.94 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00072217 | 0.00072217 | 0.00072217 | 0.0 | 0.12 Other | | 0.05645 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 Neighbor list builds = 18 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 : 1086685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1086685 -330.19306 -330.19306 -49.506432 -19.628623 -31.671206 -97.219469 -330.19306 0 1086700 -330.19312 -330.19312 1.3988759 2.7311005 -2.0404185 3.5059458 -330.19312 0 1086800 -330.19313 -330.19313 2.4826594 0.72374112 3.8394712 2.884766 -330.19313 0 1086900 -330.19313 -330.19313 -0.85830521 -0.68482795 -0.59259918 -1.2974885 -330.19313 0 1087000 -330.19313 -330.19313 0.005242994 -0.17230648 0.46817194 -0.28013649 -330.19313 0 1087100 -330.19313 -330.19313 0.0026821154 -0.010607963 0.035154128 -0.016499819 -330.19313 0 1087200 -330.19313 -330.19313 0.00024507258 0.0013998621 0.00013243972 -0.00079708408 -330.19313 0 1087203 -330.19313 -330.19313 0.00071419053 0.00048090261 0.006777723 -0.005116054 -330.19313 0 Loop time of 0.359377 on 1 procs for 518 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.193056534 -330.193132825 -330.193132825 Force two-norm initial, final = 0.133787 1.06227e-05 Force max component initial, final = 0.12051 8.40102e-06 Final line search alpha, max atom move = 1 8.40102e-06 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30793 | 0.30793 | 0.30793 | 0.0 | 85.69 Neigh | 0.0066323 | 0.0066323 | 0.0066323 | 0.0 | 1.85 Comm | 0.010675 | 0.010675 | 0.010675 | 0.0 | 2.97 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.03 Modify | 0.00040126 | 0.00040126 | 0.00040126 | 0.0 | 0.11 Other | | 0.03364 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 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 : 1087203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1087203 -330.20794 -330.20794 -108.49613 -21.906861 -72.857367 -230.72417 -330.20794 0 1087300 -330.20834 -330.20834 1.7992114 2.6273659 1.0034448 1.7668236 -330.20834 0 1087400 -330.20834 -330.20834 -0.95310874 -1.7562763 -0.51467639 -0.58837358 -330.20834 0 1087500 -330.20834 -330.20834 0.35412749 0.20743067 0.39732685 0.45762494 -330.20834 0 1087600 -330.20834 -330.20834 0.012190604 -0.013071986 0.1190364 -0.069392604 -330.20834 0 1087614 -330.20834 -330.20834 0.0022164697 0.0046631621 0.012312288 -0.010326041 -330.20834 0 Loop time of 0.294589 on 1 procs for 411 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 = -330.207935207 -330.208339744 -330.208339744 Force two-norm initial, final = 0.31191 3.07278e-05 Force max component initial, final = 0.285985 1.52598e-05 Final line search alpha, max atom move = 1 1.52598e-05 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24176 | 0.24176 | 0.24176 | 0.0 | 82.07 Neigh | 0.017065 | 0.017065 | 0.017065 | 0.0 | 5.79 Comm | 0.0092649 | 0.0092649 | 0.0092649 | 0.0 | 3.15 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.03 Modify | 0.00038695 | 0.00038695 | 0.00038695 | 0.0 | 0.13 Other | | 0.02603 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 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 : 1087614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1087614 -330.23328 -330.23328 -149.97623 8.6242066 -110.52129 -348.03161 -330.23328 0 1087700 -330.2342 -330.2342 -5.9444427 -27.612189 9.8274841 -0.048623236 -330.2342 0 1087800 -330.23422 -330.23422 -0.63518924 -0.76379787 0.7048784 -1.8466482 -330.23422 0 1087900 -330.23422 -330.23422 -0.15849997 -0.21859111 -0.13216362 -0.1247452 -330.23422 0 1088000 -330.23422 -330.23422 -0.022795205 -0.025963156 -0.023413065 -0.019009393 -330.23422 0 1088100 -330.23422 -330.23422 -0.00067491829 -0.0022872282 0.0029953387 -0.0027328654 -330.23422 0 1088200 -330.23422 -330.23422 1.1260317e-05 1.6775116e-05 3.3253698e-05 -1.6247863e-05 -330.23422 0 1088298 -330.23422 -330.23422 -2.4091311e-06 -3.0555231e-06 -2.5931531e-06 -1.5787171e-06 -330.23422 0 Loop time of 0.484393 on 1 procs for 684 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.233281633 -330.234216205 -330.234216205 Force two-norm initial, final = 0.46898 5.34539e-09 Force max component initial, final = 0.43135 3.78637e-09 Final line search alpha, max atom move = 1 3.78637e-09 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39131 | 0.39131 | 0.39131 | 0.0 | 80.78 Neigh | 0.035353 | 0.035353 | 0.035353 | 0.0 | 7.30 Comm | 0.015358 | 0.015358 | 0.015358 | 0.0 | 3.17 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00058293 | 0.00058293 | 0.00058293 | 0.0 | 0.12 Other | | 0.04169 | | | 8.61 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: 14761 ave 14761 max 14761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14761 Ave neighs/atom = 127.25 Neighbor list builds = 96 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1088298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1088298 -330.26747 -330.26747 -177.6993 58.764157 -143.80507 -448.05699 -330.26747 0 1088300 -330.26761 -330.26761 -35.73495 -62.123284 -62.239795 17.158229 -330.26761 0 1088400 -330.26905 -330.26905 -3.1164205 -3.072846 -3.8847567 -2.3916587 -330.26905 0 1088500 -330.26905 -330.26905 -0.062533319 0.14453195 0.15347621 -0.48560811 -330.26905 0 1088600 -330.26905 -330.26905 -0.18359621 -0.25716416 -0.27321432 -0.020410142 -330.26905 0 1088700 -330.26905 -330.26905 -0.016864185 0.19379974 0.0091053668 -0.25349766 -330.26905 0 1088800 -330.26905 -330.26905 0.0001012454 0.0039475165 -0.00086774763 -0.0027760327 -330.26905 0 1088900 -330.26905 -330.26905 0.00035271305 0.00016612752 0.00058962465 0.00030238699 -330.26905 0 1089000 -330.26905 -330.26905 2.9796926e-07 1.8774632e-07 1.3108224e-07 5.7507922e-07 -330.26905 0 1089100 -330.26905 -330.26905 3.3219245e-08 5.6853945e-08 -4.0353437e-09 4.6839135e-08 -330.26905 0 1089139 -330.26905 -330.26905 -3.30825e-09 -2.7330548e-09 -3.0735625e-09 -4.1181326e-09 -330.26905 0 Loop time of 0.697971 on 1 procs for 841 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 = -330.267473059 -330.269052833 -330.269052833 Force two-norm initial, final = 0.60824 1.01784e-11 Force max component initial, final = 0.555254 5.10381e-12 Final line search alpha, max atom move = 1 5.10381e-12 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.559 | 0.559 | 0.559 | 0.0 | 80.09 Neigh | 0.019555 | 0.019555 | 0.019555 | 0.0 | 2.80 Comm | 0.0342 | 0.0342 | 0.0342 | 0.0 | 4.90 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.02 Modify | 0.00076389 | 0.00076389 | 0.00076389 | 0.0 | 0.11 Other | | 0.0843 | | | 12.08 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: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1089139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1089139 -330.30795 -330.30795 -198.56513 106.15315 -173.44752 -528.40103 -330.30795 0 1089200 -330.31015 -330.31015 -8.85334 -15.834517 8.2315093 -18.957012 -330.31015 0 1089300 -330.31019 -330.31019 1.2649584 2.2930682 1.1615435 0.34026356 -330.31019 0 1089400 -330.31019 -330.31019 -0.24988358 -0.018597403 -0.77085212 0.039798799 -330.31019 0 1089500 -330.31019 -330.31019 0.02202242 -0.31466596 0.33235735 0.048375869 -330.31019 0 1089600 -330.31019 -330.31019 -0.00014938474 0.0033316173 -0.0086702995 0.0048905279 -330.31019 0 1089700 -330.31019 -330.31019 3.237768e-06 8.1504186e-06 5.371506e-06 -3.8086205e-06 -330.31019 0 1089800 -330.31019 -330.31019 -5.2263654e-07 -6.500708e-07 -3.7869172e-07 -5.3914708e-07 -330.31019 0 1089872 -330.31019 -330.31019 -8.9750357e-09 2.7405193e-08 -8.2058958e-10 -5.350971e-08 -330.31019 0 Loop time of 0.521672 on 1 procs for 733 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.30794771 -330.31019298 -330.31019298 Force two-norm initial, final = 0.725085 8.47478e-11 Force max component initial, final = 0.654725 6.63108e-11 Final line search alpha, max atom move = 1 6.63108e-11 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43166 | 0.43166 | 0.43166 | 0.0 | 82.75 Neigh | 0.025699 | 0.025699 | 0.025699 | 0.0 | 4.93 Comm | 0.016193 | 0.016193 | 0.016193 | 0.0 | 3.10 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.00061798 | 0.00061798 | 0.00061798 | 0.0 | 0.12 Other | | 0.04737 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 72 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1089872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1089872 -330.35127 -330.35127 -213.69034 136.75652 -200.01904 -577.80849 -330.35127 0 1089900 -330.35381 -330.35381 45.213228 28.645873 63.514722 43.479088 -330.35381 0 1090000 -330.35402 -330.35402 -0.45895356 -4.1036805 3.2730494 -0.54622962 -330.35402 0 1090100 -330.35403 -330.35403 -0.26691977 -0.024564238 -0.6059059 -0.17028916 -330.35403 0 1090200 -330.35403 -330.35403 -0.12794226 -0.46602727 -0.44220805 0.52440853 -330.35403 0 1090300 -330.35404 -330.35404 0.25558011 0.076237087 0.37557394 0.3149293 -330.35404 0 1090400 -330.35404 -330.35404 -0.0028916967 -0.012845346 0.014617425 -0.010447169 -330.35404 0 1090500 -330.35404 -330.35404 -0.00012103116 -0.00051397905 0.00036174458 -0.000210859 -330.35404 0 1090600 -330.35404 -330.35404 0.00033643683 0.0021366475 -0.00097250962 -0.00015482738 -330.35404 0 1090700 -330.35404 -330.35404 -1.2326757e-07 -8.4305775e-08 -1.3762494e-07 -1.4787201e-07 -330.35404 0 1090796 -330.35404 -330.35404 -1.1997548e-12 -6.2127001e-09 4.0020459e-11 6.1690804e-09 -330.35404 0 Loop time of 0.625816 on 1 procs for 924 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.351267957 -330.354035069 -330.354035069 Force two-norm initial, final = 0.801394 1.46125e-11 Force max component initial, final = 0.715829 7.69335e-12 Final line search alpha, max atom move = 1 7.69335e-12 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53012 | 0.53012 | 0.53012 | 0.0 | 84.71 Neigh | 0.019119 | 0.019119 | 0.019119 | 0.0 | 3.06 Comm | 0.018723 | 0.018723 | 0.018723 | 0.0 | 2.99 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.02 Modify | 0.00075841 | 0.00075841 | 0.00075841 | 0.0 | 0.12 Other | | 0.05695 | | | 9.10 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: 14789 ave 14789 max 14789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14789 Ave neighs/atom = 127.491 Neighbor list builds = 60 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 : 1090796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1090796 -330.39284 -330.39284 -214.31352 152.36796 -220.86642 -574.44211 -330.39284 0 1090800 -330.39343 -330.39343 -367.18792 -722.71839 -84.204209 -294.64116 -330.39343 0 1090900 -330.39567 -330.39567 16.32296 -0.30607804 33.617974 15.656983 -330.39567 0 1091000 -330.39571 -330.39571 0.14565953 0.68674712 -0.80095454 0.551186 -330.39571 0 1091100 -330.39571 -330.39571 0.43289473 -0.33041707 0.79813402 0.83096723 -330.39571 0 1091200 -330.39571 -330.39571 -0.0038739889 -0.01202318 0.02481367 -0.024412457 -330.39571 0 1091264 -330.39571 -330.39571 -0.0015452091 -0.0006040996 -0.0020890881 -0.0019424397 -330.39571 0 Loop time of 0.35228 on 1 procs for 468 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.392836582 -330.395712125 -330.395712125 Force two-norm initial, final = 0.810162 4.49089e-06 Force max component initial, final = 0.711534 2.58755e-06 Final line search alpha, max atom move = 1 2.58755e-06 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27604 | 0.27604 | 0.27604 | 0.0 | 78.36 Neigh | 0.033688 | 0.033688 | 0.033688 | 0.0 | 9.56 Comm | 0.011641 | 0.011641 | 0.011641 | 0.0 | 3.30 Output | 7.4387e-05 | 7.4387e-05 | 7.4387e-05 | 0.0 | 0.02 Modify | 0.00039387 | 0.00039387 | 0.00039387 | 0.0 | 0.11 Other | | 0.03044 | | | 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: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 96 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1091264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1091264 -330.42633 -330.42633 -187.54972 159.54721 -230.12359 -492.07279 -330.42633 0 1091300 -330.42847 -330.42847 -3.4602437 -7.1476897 -5.1181959 1.8851544 -330.42847 0 1091400 -330.42863 -330.42863 -1.5946076 -11.969788 -0.9728131 8.1587779 -330.42863 0 1091500 -330.42864 -330.42864 0.23494824 0.30562787 0.43031598 -0.031099154 -330.42864 0 1091600 -330.42864 -330.42864 0.018584879 0.061352184 -0.05427028 0.048672733 -330.42864 0 1091700 -330.42864 -330.42864 -0.00097151846 -0.0033295435 0.0052215536 -0.0048065655 -330.42864 0 1091800 -330.42864 -330.42864 -1.5268166e-07 5.0584438e-07 -8.9518119e-07 -6.8708162e-08 -330.42864 0 1091900 -330.42864 -330.42864 -1.3599074e-08 1.6860911e-08 4.7814823e-09 -6.2439614e-08 -330.42864 0 1092000 -330.42864 -330.42864 6.688671e-09 7.5485226e-09 6.0857919e-09 6.4316986e-09 -330.42864 0 1092007 -330.42864 -330.42864 1.071681e-08 -1.2465002e-09 2.2193191e-08 1.1203738e-08 -330.42864 0 Loop time of 0.522748 on 1 procs for 743 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.426327586 -330.42863768 -330.42863768 Force two-norm initial, final = 0.722477 3.12092e-11 Force max component initial, final = 0.609399 2.74854e-11 Final line search alpha, max atom move = 1 2.74854e-11 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42988 | 0.42988 | 0.42988 | 0.0 | 82.24 Neigh | 0.028856 | 0.028856 | 0.028856 | 0.0 | 5.52 Comm | 0.016366 | 0.016366 | 0.016366 | 0.0 | 3.13 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.03 Modify | 0.00063014 | 0.00063014 | 0.00063014 | 0.0 | 0.12 Other | | 0.04688 | | | 8.97 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: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 84 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1092007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1092007 -330.44382 -330.44382 -119.7694 162.94405 -219.14835 -303.10391 -330.44382 0 1092100 -330.44489 -330.44489 -0.7640122 0.29795812 1.4493173 -4.039312 -330.44489 0 1092200 -330.44491 -330.44491 -0.079328321 -0.094046361 0.12405747 -0.26799607 -330.44491 0 1092300 -330.44492 -330.44492 0.0034949146 0.0036335323 0.033266967 -0.026415756 -330.44492 0 1092400 -330.44492 -330.44492 0.0003525851 0.0057339705 -0.0041176301 -0.00055858508 -330.44492 0 1092500 -330.44492 -330.44492 7.1206967e-08 1.1194997e-07 4.4829073e-08 5.6841859e-08 -330.44492 0 1092598 -330.44492 -330.44492 -1.5625715e-09 -4.8304016e-09 1.0012282e-09 -8.5854109e-10 -330.44492 0 Loop time of 0.420422 on 1 procs for 591 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 = -330.443822268 -330.444915078 -330.444915078 Force two-norm initial, final = 0.51808 1.25054e-11 Force max component initial, final = 0.375314 5.97856e-12 Final line search alpha, max atom move = 1 5.97856e-12 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34008 | 0.34008 | 0.34008 | 0.0 | 80.89 Neigh | 0.029475 | 0.029475 | 0.029475 | 0.0 | 7.01 Comm | 0.013503 | 0.013503 | 0.013503 | 0.0 | 3.21 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.02 Modify | 0.00049877 | 0.00049877 | 0.00049877 | 0.0 | 0.12 Other | | 0.03677 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14793 ave 14793 max 14793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14793 Ave neighs/atom = 127.526 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 : 1092598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1092598 -330.43769 -330.43769 8.7462185 176.36135 -179.84461 29.721915 -330.43769 0 1092600 -330.43775 -330.43775 13.510403 17.438709 13.693626 9.3988747 -330.43775 0 1092700 -330.4379 -330.4379 -16.029895 -12.207922 -22.907653 -12.974109 -330.4379 0 1092800 -330.43791 -330.43791 -0.61186135 -0.79022894 -1.1330825 0.087727413 -330.43791 0 1092900 -330.43791 -330.43791 0.8207553 0.16527953 1.5626563 0.73433002 -330.43791 0 1093000 -330.43791 -330.43791 0.0056917269 -0.025528312 -0.031439188 0.074042681 -330.43791 0 1093100 -330.43791 -330.43791 -0.00055376911 0.015589657 -0.0053912039 -0.01185976 -330.43791 0 1093139 -330.43791 -330.43791 0.0018574578 0.0025189669 0.0017925684 0.0012608382 -330.43791 0 Loop time of 0.374923 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 = -330.437691453 -330.437909565 -330.437909565 Force two-norm initial, final = 0.317079 4.18294e-06 Force max component initial, final = 0.222665 3.118e-06 Final line search alpha, max atom move = 1 3.118e-06 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31193 | 0.31193 | 0.31193 | 0.0 | 83.20 Neigh | 0.016548 | 0.016548 | 0.016548 | 0.0 | 4.41 Comm | 0.011606 | 0.011606 | 0.011606 | 0.0 | 3.10 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.03 Modify | 0.00042033 | 0.00042033 | 0.00042033 | 0.0 | 0.11 Other | | 0.03433 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14789 ave 14789 max 14789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14789 Ave neighs/atom = 127.491 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 : 1093139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1093139 -330.4019 -330.4019 231.83964 244.53206 -128.79321 579.78007 -330.4019 0 1093200 -330.40463 -330.40463 22.106914 21.678856 10.853331 33.788554 -330.40463 0 1093300 -330.4047 -330.4047 -4.9942175 -3.1601426 -2.6425608 -9.1799492 -330.4047 0 1093400 -330.4047 -330.4047 1.4814452 2.0803078 1.3792972 0.98473052 -330.4047 0 1093500 -330.4047 -330.4047 -0.1953497 -0.47801137 -0.88640921 0.77837148 -330.4047 0 1093600 -330.4047 -330.4047 0.17644595 -0.017982507 0.07772472 0.46959565 -330.4047 0 1093700 -330.4047 -330.4047 -0.089806719 -0.064733307 -0.25230921 0.047622355 -330.4047 0 1093800 -330.4047 -330.4047 -0.020518155 0.010358554 0.036132554 -0.10804557 -330.4047 0 1093900 -330.4047 -330.4047 0.14380924 0.084460476 0.19787744 0.14908979 -330.4047 0 1094000 -330.4047 -330.4047 2.7745561e-05 0.001057569 -0.0013487736 0.00037444129 -330.4047 0 1094062 -330.4047 -330.4047 -8.0296324e-06 2.3099127e-05 -2.4903809e-05 -2.2284215e-05 -330.4047 0 Loop time of 0.640214 on 1 procs for 923 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.401903028 -330.404701821 -330.404701821 Force two-norm initial, final = 0.821527 1.44644e-07 Force max component initial, final = 0.717828 3.51147e-08 Final line search alpha, max atom move = 1 3.51147e-08 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53365 | 0.53365 | 0.53365 | 0.0 | 83.35 Neigh | 0.027207 | 0.027207 | 0.027207 | 0.0 | 4.25 Comm | 0.020076 | 0.020076 | 0.020076 | 0.0 | 3.14 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00076723 | 0.00076723 | 0.00076723 | 0.0 | 0.12 Other | | 0.05838 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14769 ave 14769 max 14769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14769 Ave neighs/atom = 127.319 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 : 1094062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1094062 -330.33867 -330.33867 401.87637 255.51408 -79.674521 1029.7896 -330.33867 0 1094100 -330.34589 -330.34589 2.8893279 15.704881 -4.6202948 -2.4166022 -330.34589 0 1094200 -330.34624 -330.34624 -6.8489093 -4.5603462 0.52282553 -16.509207 -330.34624 0 1094300 -330.34625 -330.34625 -1.828054 -1.6347162 0.21955428 -4.0690001 -330.34625 0 1094400 -330.34625 -330.34625 -0.87491497 -1.9387312 -0.00018572637 -0.68582792 -330.34625 0 1094500 -330.34625 -330.34625 -0.00086439993 0.0039495288 0.0038343925 -0.010377121 -330.34625 0 1094600 -330.34625 -330.34625 -0.00084857727 -0.0008004164 -0.00048570953 -0.0012596059 -330.34625 0 1094700 -330.34625 -330.34625 -0.00018614242 -0.00037735012 -0.00019652797 1.5450829e-05 -330.34625 0 1094800 -330.34625 -330.34625 -1.9161522e-06 3.8097372e-06 -7.0481164e-06 -2.5100773e-06 -330.34625 0 1094854 -330.34625 -330.34625 -5.7787653e-08 -5.8428928e-08 -5.8792148e-08 -5.6141883e-08 -330.34625 0 Loop time of 0.534888 on 1 procs for 792 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.338665905 -330.346249 -330.346249 Force two-norm initial, final = 1.36611 1.35083e-10 Force max component initial, final = 1.27521 7.28387e-11 Final line search alpha, max atom move = 1 7.28387e-11 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44297 | 0.44297 | 0.44297 | 0.0 | 82.82 Neigh | 0.026674 | 0.026674 | 0.026674 | 0.0 | 4.99 Comm | 0.016715 | 0.016715 | 0.016715 | 0.0 | 3.12 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00065136 | 0.00065136 | 0.00065136 | 0.0 | 0.12 Other | | 0.04774 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 82 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1094854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1094854 -330.2584 -330.2584 475.7575 199.41487 -32.725768 1260.5834 -330.2584 0 1094900 -330.26886 -330.26886 -48.898091 -51.000305 -104.50106 8.8070954 -330.26886 0 1095000 -330.26915 -330.26915 -4.3721191 -3.857622 -5.8490196 -3.4097158 -330.26915 0 1095100 -330.26915 -330.26915 -0.50021721 -1.7759347 1.0356073 -0.76032428 -330.26915 0 1095200 -330.26915 -330.26915 -0.84800753 -0.38300776 -1.0457457 -1.1152692 -330.26915 0 1095300 -330.26915 -330.26915 -0.080800273 -0.12353235 -0.037543229 -0.08132524 -330.26915 0 1095400 -330.26915 -330.26915 0.00044384759 0.0098269829 -0.0046840002 -0.0038114399 -330.26915 0 1095500 -330.26915 -330.26915 0.00054801993 0.00064967541 0.0006392132 0.00035517118 -330.26915 0 1095527 -330.26915 -330.26915 -3.490804e-05 0.0001848484 -0.00012449122 -0.0001650813 -330.26915 0 Loop time of 0.484542 on 1 procs for 673 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.258402296 -330.269153225 -330.269153225 Force two-norm initial, final = 1.642 4.20105e-07 Force max component initial, final = 1.56145 2.29077e-07 Final line search alpha, max atom move = 1 2.29077e-07 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38999 | 0.38999 | 0.38999 | 0.0 | 80.49 Neigh | 0.035357 | 0.035357 | 0.035357 | 0.0 | 7.30 Comm | 0.015927 | 0.015927 | 0.015927 | 0.0 | 3.29 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.03 Modify | 0.0005703 | 0.0005703 | 0.0005703 | 0.0 | 0.12 Other | | 0.04255 | | | 8.78 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: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 104 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1095527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1095527 -330.16949 -330.16949 498.35933 128.22859 4.2723253 1362.5771 -330.16949 0 1095600 -330.18145 -330.18145 8.9757068 13.45991 13.963017 -0.49580599 -330.18145 0 1095700 -330.18159 -330.18159 -11.3333 -2.680636 -32.357642 1.0383773 -330.18159 0 1095800 -330.1816 -330.1816 0.027313888 -0.35354971 0.96445818 -0.52896681 -330.1816 0 1095900 -330.1816 -330.1816 0.0077445607 -0.11624471 0.22680758 -0.087329187 -330.1816 0 1096000 -330.1816 -330.1816 0.099561895 0.0044381816 0.1479844 0.1462631 -330.1816 0 1096100 -330.1816 -330.1816 0.1436113 0.10782811 0.12805841 0.19494737 -330.1816 0 1096200 -330.1816 -330.1816 0.013329295 0.01850397 0.012707052 0.008776862 -330.1816 0 1096300 -330.1816 -330.1816 -0.0026650495 -0.010456653 0.0034565869 -0.00099508224 -330.1816 0 1096377 -330.1816 -330.1816 1.7871604e-08 -6.9208835e-06 1.0168799e-05 -3.194301e-06 -330.1816 0 Loop time of 0.601159 on 1 procs for 850 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 = -330.169489253 -330.181597669 -330.181597669 Force two-norm initial, final = 1.7612 7.16628e-08 Force max component initial, final = 1.68834 2.51181e-08 Final line search alpha, max atom move = 1 2.51181e-08 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49059 | 0.49059 | 0.49059 | 0.0 | 81.61 Neigh | 0.037369 | 0.037369 | 0.037369 | 0.0 | 6.22 Comm | 0.019019 | 0.019019 | 0.019019 | 0.0 | 3.16 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.02 Modify | 0.00067186 | 0.00067186 | 0.00067186 | 0.0 | 0.11 Other | | 0.05338 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 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 : 1096377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1096377 -330.07867 -330.07867 490.61922 61.864337 27.682073 1382.3113 -330.07867 0 1096400 -330.09001 -330.09001 7.5468741 18.490646 10.850584 -6.7006077 -330.09001 0 1096500 -330.09071 -330.09071 -12.203362 9.4777492 -12.518207 -33.569628 -330.09071 0 1096600 -330.09072 -330.09072 -0.12496133 -0.05938262 0.046946318 -0.36244768 -330.09072 0 1096700 -330.09072 -330.09072 -0.40339409 -1.2234225 0.54121421 -0.52797399 -330.09072 0 1096800 -330.09073 -330.09073 -0.009261326 -0.019189878 -0.017554604 0.0089605031 -330.09073 0 1096852 -330.09073 -330.09073 -0.00080361788 0.00059783638 0.0025372656 -0.0055459556 -330.09073 0 Loop time of 0.378529 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 = -330.078667182 -330.090725002 -330.090725002 Force two-norm initial, final = 1.78047 1.39757e-05 Force max component initial, final = 1.7134 6.87268e-06 Final line search alpha, max atom move = 1 6.87268e-06 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28918 | 0.28918 | 0.28918 | 0.0 | 76.40 Neigh | 0.043046 | 0.043046 | 0.043046 | 0.0 | 11.37 Comm | 0.012971 | 0.012971 | 0.012971 | 0.0 | 3.43 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.02 Modify | 0.00042415 | 0.00042415 | 0.00042415 | 0.0 | 0.11 Other | | 0.03282 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 116 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1096852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1096852 -329.99104 -329.99104 467.46169 14.998905 42.502253 1344.8839 -329.99104 0 1096900 -330.00181 -330.00181 -7.254409 -61.477651 65.300062 -25.585638 -330.00181 0 1097000 -330.0021 -330.0021 1.0837665 1.2387412 1.0978629 0.91469535 -330.0021 0 1097100 -330.00211 -330.00211 2.5472164 1.5475876 4.328878 1.7651835 -330.00211 0 1097200 -330.00211 -330.00211 0.032995585 0.12147348 0.052946717 -0.075433439 -330.00211 0 1097300 -330.00211 -330.00211 -0.010079976 -0.10839368 -0.013581874 0.091735629 -330.00211 0 1097400 -330.00211 -330.00211 -0.0010864737 0.00066446116 -0.0046027321 0.00067884995 -330.00211 0 1097500 -330.00211 -330.00211 -7.3665243e-05 -0.00014751617 -0.0001005979 2.7118339e-05 -330.00211 0 1097569 -330.00211 -330.00211 1.0813689e-07 1.9244369e-06 1.2832151e-05 -1.4432178e-05 -330.00211 0 Loop time of 0.526478 on 1 procs for 717 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.991041032 -330.0021072 -330.0021072 Force two-norm initial, final = 1.7299 4.18889e-08 Force max component initial, final = 1.66761 1.78917e-08 Final line search alpha, max atom move = 1 1.78917e-08 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42681 | 0.42681 | 0.42681 | 0.0 | 81.07 Neigh | 0.034353 | 0.034353 | 0.034353 | 0.0 | 6.53 Comm | 0.016918 | 0.016918 | 0.016918 | 0.0 | 3.21 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.03 Modify | 0.00061345 | 0.00061345 | 0.00061345 | 0.0 | 0.12 Other | | 0.04765 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 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 : 1097569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1097569 -329.91042 -329.91042 434.99139 -9.427728 51.907445 1262.4945 -329.91042 0 1097600 -329.9195 -329.9195 -145.10614 -191.25936 -67.531318 -176.52775 -329.9195 0 1097700 -329.91989 -329.91989 0.48056373 0.76725521 -3.6539496 4.3283856 -329.91989 0 1097800 -329.91991 -329.91991 -0.035405444 0.089024128 -0.32375658 0.12851612 -329.91991 0 1097900 -329.91991 -329.91991 -0.047137476 -0.17399496 0.023166886 0.0094156506 -329.91991 0 1098000 -329.91991 -329.91991 0.019079702 0.023529639 0.017854905 0.015854564 -329.91991 0 1098011 -329.91991 -329.91991 -0.0035459153 -0.0053069085 -0.0029166261 -0.0024142113 -329.91991 0 Loop time of 0.345503 on 1 procs for 442 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.910415681 -329.919907387 -329.919907387 Force two-norm initial, final = 1.62315 8.13949e-06 Force max component initial, final = 1.56601 6.5864e-06 Final line search alpha, max atom move = 1 6.5864e-06 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27095 | 0.27095 | 0.27095 | 0.0 | 78.42 Neigh | 0.032027 | 0.032027 | 0.032027 | 0.0 | 9.27 Comm | 0.011511 | 0.011511 | 0.011511 | 0.0 | 3.33 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00040436 | 0.00040436 | 0.00040436 | 0.0 | 0.12 Other | | 0.03053 | | | 8.84 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: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 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 : 1098011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098011 -329.94104 -329.94104 -102.37998 -36.566797 37.217845 -307.79097 -329.94104 0 1098100 -329.94163 -329.94163 0.51045841 0.61817011 0.72052752 0.19267759 -329.94163 0 1098200 -329.94164 -329.94164 0.52079346 0.16763771 0.19300994 1.2017327 -329.94164 0 1098300 -329.94164 -329.94164 0.47505602 0.86470945 -0.24887793 0.80933653 -329.94164 0 1098400 -329.94164 -329.94164 -0.0082182253 0.36458098 -0.026058485 -0.36317717 -329.94164 0 1098500 -329.94164 -329.94164 -0.0028588377 -0.0027171128 0.018220827 -0.024080227 -329.94164 0 1098600 -329.94164 -329.94164 -0.00019460322 -0.00013938573 -0.00022370613 -0.0002207178 -329.94164 0 1098700 -329.94164 -329.94164 -2.3167536e-07 -3.7380017e-06 -2.651858e-06 5.6948337e-06 -329.94164 0 1098800 -329.94164 -329.94164 1.4933487e-08 -1.5266615e-10 2.6362164e-08 1.8590963e-08 -329.94164 0 1098804 -329.94164 -329.94164 -3.0932709e-09 -1.9629468e-08 -2.4017208e-09 1.2751377e-08 -329.94164 0 Loop time of 0.557215 on 1 procs for 793 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 = -329.941041729 -329.941639954 -329.941639954 Force two-norm initial, final = 0.399463 6.94994e-11 Force max component initial, final = 0.381921 2.43551e-11 Final line search alpha, max atom move = 1 2.43551e-11 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47314 | 0.47314 | 0.47314 | 0.0 | 84.91 Neigh | 0.014834 | 0.014834 | 0.014834 | 0.0 | 2.66 Comm | 0.016788 | 0.016788 | 0.016788 | 0.0 | 3.01 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.03 Modify | 0.00063038 | 0.00063038 | 0.00063038 | 0.0 | 0.11 Other | | 0.05167 | | | 9.27 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: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 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 : 1098804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098804 -329.86142 -329.86142 381.16044 -33.544832 52.492912 1124.5332 -329.86142 0 1098900 -329.86878 -329.86878 -3.9632375 2.7277617 -5.4520865 -9.1653875 -329.86878 0 1099000 -329.86886 -329.86886 0.012581245 1.2085477 2.1603314 -3.3311354 -329.86886 0 1099100 -329.86886 -329.86886 -0.081403752 -0.023777634 -0.13311926 -0.087314363 -329.86886 0 1099200 -329.86886 -329.86886 0.0010519625 0.0055459779 0.0025046113 -0.0048947017 -329.86886 0 1099300 -329.86886 -329.86886 -4.5814353e-07 1.3483774e-05 -8.7044464e-06 -6.1537583e-06 -329.86886 0 1099400 -329.86886 -329.86886 -6.8377326e-10 2.8519578e-09 -8.0084602e-09 3.1051825e-09 -329.86886 0 1099469 -329.86886 -329.86886 -1.8541225e-09 -3.7876476e-09 -2.1194998e-09 3.4477988e-10 -329.86886 0 Loop time of 0.477447 on 1 procs for 665 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.861420311 -329.868861247 -329.868861247 Force two-norm initial, final = 1.44598 7.24955e-12 Force max component initial, final = 1.39525 4.70176e-12 Final line search alpha, max atom move = 1 4.70176e-12 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39194 | 0.39194 | 0.39194 | 0.0 | 82.09 Neigh | 0.026978 | 0.026978 | 0.026978 | 0.0 | 5.65 Comm | 0.014996 | 0.014996 | 0.014996 | 0.0 | 3.14 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.03 Modify | 0.00059843 | 0.00059843 | 0.00059843 | 0.0 | 0.13 Other | | 0.04281 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 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 : 1099469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1099469 -329.80049 -329.80049 324.12144 -48.766504 41.878446 979.25237 -329.80049 0 1099500 -329.80578 -329.80578 -23.036369 -16.892164 -20.575812 -31.641132 -329.80578 0 1099600 -329.80604 -329.80604 11.423301 17.22376 5.2023304 11.843812 -329.80604 0 1099700 -329.80604 -329.80604 -0.9814982 -1.5045094 -0.88076403 -0.55922123 -329.80604 0 1099800 -329.80604 -329.80604 -0.057564756 -0.41327979 0.018792968 0.22179256 -329.80604 0 1099900 -329.80604 -329.80604 -0.01586835 -0.0049149681 -0.0043485712 -0.038341511 -329.80604 0 1100000 -329.80604 -329.80604 -0.038983938 -0.030402402 -0.038863937 -0.047685475 -329.80604 0 1100100 -329.80604 -329.80604 -0.00022372613 -9.4038398e-05 -6.0950496e-05 -0.00051618951 -329.80604 0 1100147 -329.80604 -329.80604 1.4227139e-05 1.1133825e-05 2.3426024e-05 8.1215672e-06 -329.80604 0 Loop time of 0.485241 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 = -329.800493363 -329.806041101 -329.806041101 Force two-norm initial, final = 1.25925 1.41124e-07 Force max component initial, final = 1.21537 3.46352e-08 Final line search alpha, max atom move = 1 3.46352e-08 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39751 | 0.39751 | 0.39751 | 0.0 | 81.92 Neigh | 0.028653 | 0.028653 | 0.028653 | 0.0 | 5.90 Comm | 0.015206 | 0.015206 | 0.015206 | 0.0 | 3.13 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00055718 | 0.00055718 | 0.00055718 | 0.0 | 0.11 Other | | 0.04321 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 84 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1100147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100147 -329.7496 -329.7496 259.5418 -62.881734 26.86209 814.64504 -329.7496 0 1100200 -329.7533 -329.7533 5.812945 13.634741 -5.0039185 8.8080128 -329.7533 0 1100300 -329.7534 -329.7534 -4.6797827 -12.093428 -8.2291182 6.283198 -329.7534 0 1100400 -329.7534 -329.7534 0.35225057 0.59595963 -0.10895391 0.56974598 -329.7534 0 1100500 -329.7534 -329.7534 0.1017812 -0.0055442796 -1.0530408 1.3639287 -329.7534 0 1100600 -329.7534 -329.7534 -0.046966281 -0.068229792 -0.013963412 -0.05870564 -329.7534 0 1100700 -329.7534 -329.7534 -0.046336534 -0.026331316 -0.15961858 0.046940295 -329.7534 0 1100800 -329.7534 -329.7534 -0.058419172 -0.13025081 -0.031565367 -0.01344134 -329.7534 0 1100900 -329.7534 -329.7534 -0.0010908812 -0.0049531628 -0.00056844099 0.0022489601 -329.7534 0 1101000 -329.7534 -329.7534 -3.7082862e-05 -2.8813061e-05 -1.7389927e-05 -6.5045597e-05 -329.7534 0 1101100 -329.7534 -329.7534 -1.5197691e-05 -1.4504917e-05 -1.8113786e-05 -1.297437e-05 -329.7534 0 1101169 -329.7534 -329.7534 4.1331203e-06 5.3098136e-06 2.465422e-06 4.6241253e-06 -329.7534 0 Loop time of 0.800085 on 1 procs for 1022 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 = -329.749598647 -329.753399617 -329.753399617 Force two-norm initial, final = 1.04859 9.28275e-09 Force max component initial, final = 1.01135 6.59422e-09 Final line search alpha, max atom move = 1 6.59422e-09 Iterations, force evaluations = 1022 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6631 | 0.6631 | 0.6631 | 0.0 | 82.88 Neigh | 0.029553 | 0.029553 | 0.029553 | 0.0 | 3.69 Comm | 0.02361 | 0.02361 | 0.02361 | 0.0 | 2.95 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.02 Modify | 0.00093055 | 0.00093055 | 0.00093055 | 0.0 | 0.12 Other | | 0.08271 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 78 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1101169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1101169 -329.70842 -329.70842 199.57777 -60.91884 14.374326 645.27782 -329.70842 0 1101200 -329.71067 -329.71067 -15.22413 12.764464 -43.184574 -15.252278 -329.71067 0 1101300 -329.71079 -329.71079 1.7886664 1.6707651 2.7396265 0.95560778 -329.71079 0 1101400 -329.7108 -329.7108 -0.18415842 -0.75789647 -0.28189922 0.48732043 -329.7108 0 1101500 -329.7108 -329.7108 -0.019934325 0.059715908 -0.28827703 0.16875814 -329.7108 0 1101518 -329.7108 -329.7108 0.011269431 0.035998756 0.030876248 -0.033066711 -329.7108 0 Loop time of 0.270672 on 1 procs for 349 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.708418381 -329.710797903 -329.710797903 Force two-norm initial, final = 0.831427 0.00010832 Force max component initial, final = 0.801265 4.47129e-05 Final line search alpha, max atom move = 1 4.47129e-05 Iterations, force evaluations = 349 698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20928 | 0.20928 | 0.20928 | 0.0 | 77.32 Neigh | 0.029011 | 0.029011 | 0.029011 | 0.0 | 10.72 Comm | 0.0091202 | 0.0091202 | 0.0091202 | 0.0 | 3.37 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.03 Modify | 0.00029325 | 0.00029325 | 0.00029325 | 0.0 | 0.11 Other | | 0.02288 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14660 ave 14660 max 14660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14660 Ave neighs/atom = 126.379 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 : 1101518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1101518 -329.67703 -329.67703 149.60889 -36.640414 6.571846 478.89525 -329.67703 0 1101600 -329.67834 -329.67834 -0.75560303 -0.57653186 -2.8077253 1.117448 -329.67834 0 1101700 -329.67836 -329.67836 1.0847845 0.30701159 1.6288171 1.3185249 -329.67836 0 1101800 -329.67836 -329.67836 -0.97261856 -1.5093454 -1.000596 -0.40791424 -329.67836 0 1101900 -329.67836 -329.67836 -7.6301683e-05 -0.003568061 0.03576863 -0.032429474 -329.67836 0 1102000 -329.67836 -329.67836 -0.000171477 -0.00033564977 0.0014133593 -0.0015921406 -329.67836 0 1102100 -329.67836 -329.67836 -1.8555076e-05 0.00024857918 -0.00023793771 -6.6306696e-05 -329.67836 0 1102145 -329.67836 -329.67836 1.0168669e-05 -1.8401193e-06 1.0348298e-05 2.1997828e-05 -329.67836 0 Loop time of 0.471128 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 = -329.677034624 -329.678355603 -329.678355603 Force two-norm initial, final = 0.616177 3.04164e-08 Force max component initial, final = 0.594764 2.73186e-08 Final line search alpha, max atom move = 1 2.73186e-08 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38234 | 0.38234 | 0.38234 | 0.0 | 81.15 Neigh | 0.031197 | 0.031197 | 0.031197 | 0.0 | 6.62 Comm | 0.014909 | 0.014909 | 0.014909 | 0.0 | 3.16 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.02 Modify | 0.00051451 | 0.00051451 | 0.00051451 | 0.0 | 0.11 Other | | 0.04207 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14665 ave 14665 max 14665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14665 Ave neighs/atom = 126.422 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 : 1102145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102145 -329.65604 -329.65604 104.8461 -2.8183398 2.3168664 315.03977 -329.65604 0 1102200 -329.65661 -329.65661 1.854767 0.70953047 0.96055849 3.894212 -329.65661 0 1102300 -329.65662 -329.65662 -0.9344235 -0.71147311 -1.396334 -0.69546339 -329.65662 0 1102400 -329.65662 -329.65662 -0.31132125 -0.30734279 -0.57932687 -0.04729408 -329.65662 0 1102500 -329.65662 -329.65662 0.026346872 0.031103654 0.025316713 0.022620249 -329.65662 0 1102600 -329.65662 -329.65662 -0.0045736745 -0.0064049606 -0.0025641338 -0.004751929 -329.65662 0 1102691 -329.65662 -329.65662 7.8879425e-06 8.3750067e-06 8.6505714e-06 6.6382495e-06 -329.65662 0 Loop time of 0.391292 on 1 procs for 546 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.65603665 -329.656621564 -329.656621564 Force two-norm initial, final = 0.404478 1.9668e-08 Force max component initial, final = 0.391315 1.07461e-08 Final line search alpha, max atom move = 1 1.07461e-08 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32425 | 0.32425 | 0.32425 | 0.0 | 82.87 Neigh | 0.018944 | 0.018944 | 0.018944 | 0.0 | 4.84 Comm | 0.012135 | 0.012135 | 0.012135 | 0.0 | 3.10 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.02 Modify | 0.00049472 | 0.00049472 | 0.00049472 | 0.0 | 0.13 Other | | 0.03538 | | | 9.04 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: 14665 ave 14665 max 14665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14665 Ave neighs/atom = 126.422 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 : 1102691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102691 -329.64614 -329.64614 53.126458 11.871698 0.094854075 147.41282 -329.64614 0 1102700 -329.64624 -329.64624 -48.430689 18.16182 -90.37694 -73.076946 -329.64624 0 1102800 -329.64628 -329.64628 0.014616522 -0.27802041 0.023798919 0.29807106 -329.64628 0 1102900 -329.64628 -329.64628 -0.21047124 -0.36546855 -0.1582339 -0.10771128 -329.64628 0 1103000 -329.64628 -329.64628 -0.05287194 -0.043949296 -0.049488675 -0.06517785 -329.64628 0 1103100 -329.64628 -329.64628 -0.023069377 -0.12653097 0.18275932 -0.12543648 -329.64628 0 1103200 -329.64628 -329.64628 -0.00023079866 -0.00087995294 -0.00074654837 0.00093410534 -329.64628 0 1103300 -329.64628 -329.64628 -4.254506e-06 2.0895838e-05 -2.1436167e-05 -1.2223189e-05 -329.64628 0 1103400 -329.64628 -329.64628 -1.538074e-07 -3.3390268e-06 2.7987081e-06 7.8896571e-08 -329.64628 0 1103500 -329.64628 -329.64628 -5.1618162e-11 -1.3337298e-08 1.3289368e-08 -1.0692467e-10 -329.64628 0 1103514 -329.64628 -329.64628 2.4894341e-09 1.1948718e-09 -1.1840414e-09 7.4574718e-09 -329.64628 0 Loop time of 0.567876 on 1 procs for 823 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.646140309 -329.646281876 -329.646281876 Force two-norm initial, final = 0.190418 1.32711e-11 Force max component initial, final = 0.18312 9.26385e-12 Final line search alpha, max atom move = 1 9.26385e-12 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48812 | 0.48812 | 0.48812 | 0.0 | 85.96 Neigh | 0.0096774 | 0.0096774 | 0.0096774 | 0.0 | 1.70 Comm | 0.016649 | 0.016649 | 0.016649 | 0.0 | 2.93 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.03 Modify | 0.0007081 | 0.0007081 | 0.0007081 | 0.0 | 0.12 Other | | 0.05254 | | | 9.25 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: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 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 : 1103514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1103514 -329.6477 -329.6477 -8.8567713 -1.4913942 -0.97996533 -24.098954 -329.6477 0 1103600 -329.64771 -329.64771 -3.6144529 -4.6256732 -2.264594 -3.9530914 -329.64771 0 1103700 -329.64771 -329.64771 0.15503858 0.21479125 -0.02810172 0.27842621 -329.64771 0 1103800 -329.64771 -329.64771 0.01521616 -0.1492817 0.11767597 0.077254201 -329.64771 0 1103900 -329.64771 -329.64771 -0.0064132596 -0.029682476 -0.039132444 0.049575141 -329.64771 0 1104000 -329.64771 -329.64771 -0.012827068 -0.010313888 -0.021587309 -0.0065800077 -329.64771 0 1104049 -329.64771 -329.64771 0.0010132722 0.00026500728 0.0012648354 0.001509974 -329.64771 0 Loop time of 0.355248 on 1 procs for 535 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 = -329.647696599 -329.64771323 -329.64771323 Force two-norm initial, final = 0.0344743 4.80574e-06 Force max component initial, final = 0.0299378 1.87582e-06 Final line search alpha, max atom move = 1 1.87582e-06 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30839 | 0.30839 | 0.30839 | 0.0 | 86.81 Neigh | 0.0032153 | 0.0032153 | 0.0032153 | 0.0 | 0.91 Comm | 0.010298 | 0.010298 | 0.010298 | 0.0 | 2.90 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.03 Modify | 0.00043869 | 0.00043869 | 0.00043869 | 0.0 | 0.12 Other | | 0.03279 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14674 ave 14674 max 14674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14674 Ave neighs/atom = 126.5 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1104049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1104049 -329.66063 -329.66063 -66.779985 -10.43731 -1.7455787 -188.15707 -329.66063 0 1104100 -329.66085 -329.66085 -8.1184499 -1.5619992 -11.743488 -11.049862 -329.66085 0 1104200 -329.66085 -329.66085 0.12231975 0.1053463 0.27769102 -0.016078053 -329.66085 0 1104300 -329.66085 -329.66085 0.14492372 0.20891279 0.13201315 0.093845232 -329.66085 0 1104400 -329.66085 -329.66085 0.36673074 0.40953161 0.21284422 0.47781638 -329.66085 0 1104500 -329.66085 -329.66085 -0.1355591 -0.22976233 -0.022460542 -0.15445442 -329.66085 0 1104600 -329.66085 -329.66085 -0.055329836 -0.029185545 -0.085248421 -0.051555543 -329.66085 0 1104700 -329.66085 -329.66085 -0.06398354 -0.02852113 -0.098589479 -0.064840013 -329.66085 0 1104800 -329.66085 -329.66085 -0.0048937536 0.0010910486 -0.017454487 0.0016821777 -329.66085 0 1104900 -329.66085 -329.66085 -0.00010112234 -0.00035823623 -0.00014919616 0.00020406536 -329.66085 0 1105000 -329.66085 -329.66085 -2.8401676e-06 -7.5009163e-06 -8.7370946e-06 7.7175081e-06 -329.66085 0 1105048 -329.66085 -329.66085 3.1187472e-07 -2.9743772e-07 1.3431559e-07 1.0987463e-06 -329.66085 0 Loop time of 0.691012 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 = -329.660626384 -329.660851246 -329.660851246 Force two-norm initial, final = 0.242135 3.77983e-09 Force max component initial, final = 0.233743 1.36496e-09 Final line search alpha, max atom move = 1 1.36496e-09 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59553 | 0.59553 | 0.59553 | 0.0 | 86.18 Neigh | 0.0095181 | 0.0095181 | 0.0095181 | 0.0 | 1.38 Comm | 0.020226 | 0.020226 | 0.020226 | 0.0 | 2.93 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.03 Modify | 0.00086141 | 0.00086141 | 0.00086141 | 0.0 | 0.12 Other | | 0.0647 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 1105048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1105048 -329.68449 -329.68449 -110.32619 9.5710548 -3.1166139 -337.43301 -329.68449 0 1105100 -329.68519 -329.68519 3.5778789 8.2349789 2.8630315 -0.36437387 -329.68519 0 1105200 -329.6852 -329.6852 -0.15347749 -0.079710222 -0.28197321 -0.098749052 -329.6852 0 1105300 -329.6852 -329.6852 0.095736366 0.12775348 0.050662245 0.10879337 -329.6852 0 1105400 -329.6852 -329.6852 -0.0032181013 -0.0035869913 -0.0055640754 -0.00050323707 -329.6852 0 1105500 -329.6852 -329.6852 -2.1279981e-06 -4.7224191e-06 3.4428467e-07 -2.00586e-06 -329.6852 0 1105597 -329.6852 -329.6852 6.5562064e-10 -4.3415407e-09 -2.28992e-10 6.5373946e-09 -329.6852 0 Loop time of 0.378128 on 1 procs for 549 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.684486946 -329.685200637 -329.685200637 Force two-norm initial, final = 0.433365 1.48242e-11 Force max component initial, final = 0.41916 8.12102e-12 Final line search alpha, max atom move = 1 8.12102e-12 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31742 | 0.31742 | 0.31742 | 0.0 | 83.95 Neigh | 0.015026 | 0.015026 | 0.015026 | 0.0 | 3.97 Comm | 0.011447 | 0.011447 | 0.011447 | 0.0 | 3.03 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00046134 | 0.00046134 | 0.00046134 | 0.0 | 0.12 Other | | 0.03369 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 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 : 1105597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1105597 -329.71862 -329.71862 -147.84066 40.93781 -6.329 -478.13079 -329.71862 0 1105600 -329.71884 -329.71884 153.54031 4.0342009 71.108027 385.47869 -329.71884 0 1105700 -329.72008 -329.72008 -0.23436933 -0.36790448 -1.408642 1.0734385 -329.72008 0 1105800 -329.72008 -329.72008 0.36162408 -0.33723181 0.491419 0.93068504 -329.72008 0 1105900 -329.72008 -329.72008 -0.37976105 -0.52572351 -0.85049108 0.23693146 -329.72008 0 1106000 -329.72008 -329.72008 3.8570837e-05 0.006558745 -0.0045694264 -0.001873606 -329.72008 0 1106100 -329.72008 -329.72008 -6.8955721e-05 0.00051230924 0.00032357118 -0.0010427476 -329.72008 0 1106200 -329.72008 -329.72008 -1.2285414e-05 -8.3254518e-06 -1.9058885e-05 -9.4719062e-06 -329.72008 0 1106300 -329.72008 -329.72008 4.7891029e-07 1.8203515e-07 6.7918781e-07 5.755079e-07 -329.72008 0 1106400 -329.72008 -329.72008 1.2773385e-08 -7.9432508e-09 1.9920017e-08 2.6343389e-08 -329.72008 0 1106420 -329.72008 -329.72008 1.5516905e-08 1.480194e-08 8.3332666e-09 2.341551e-08 -329.72008 0 Loop time of 0.587308 on 1 procs for 823 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.718623245 -329.720081876 -329.720081876 Force two-norm initial, final = 0.61581 3.73265e-11 Force max component initial, final = 0.593874 2.90857e-11 Final line search alpha, max atom move = 1 2.90857e-11 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49319 | 0.49319 | 0.49319 | 0.0 | 83.97 Neigh | 0.022327 | 0.022327 | 0.022327 | 0.0 | 3.80 Comm | 0.017645 | 0.017645 | 0.017645 | 0.0 | 3.00 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.03 Modify | 0.00065112 | 0.00065112 | 0.00065112 | 0.0 | 0.11 Other | | 0.05333 | | | 9.08 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: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 1106420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1106420 -329.76266 -329.76266 -192.16966 56.396263 -13.323697 -619.58153 -329.76266 0 1106500 -329.76512 -329.76512 11.851586 7.3904271 28.455721 -0.2913897 -329.76512 0 1106600 -329.76516 -329.76516 -0.087571092 0.60006399 -1.8296126 0.96683537 -329.76516 0 1106700 -329.76516 -329.76516 -0.20954311 0.07963543 -0.73286545 0.024600701 -329.76516 0 1106800 -329.76516 -329.76516 -0.17733687 -0.23459112 -0.1359304 -0.16148908 -329.76516 0 1106900 -329.76516 -329.76516 -0.25916742 -0.19566605 -0.13950126 -0.44233495 -329.76516 0 1107000 -329.76516 -329.76516 -0.03780985 0.017052313 0.0032469937 -0.13372886 -329.76516 0 1107100 -329.76516 -329.76516 -0.12608418 -0.18673861 -0.18057176 -0.010942168 -329.76516 0 1107116 -329.76516 -329.76516 -0.030376268 -0.0064585069 -0.015888824 -0.068781473 -329.76516 0 Loop time of 0.528449 on 1 procs for 696 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.76265822 -329.76516231 -329.76516231 Force two-norm initial, final = 0.798199 0.000112196 Force max component initial, final = 0.769461 8.54278e-05 Final line search alpha, max atom move = 1 8.54278e-05 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42049 | 0.42049 | 0.42049 | 0.0 | 79.57 Neigh | 0.044734 | 0.044734 | 0.044734 | 0.0 | 8.47 Comm | 0.016945 | 0.016945 | 0.016945 | 0.0 | 3.21 Output | 0.00011444 | 0.00011444 | 0.00011444 | 0.0 | 0.02 Modify | 0.00061893 | 0.00061893 | 0.00061893 | 0.0 | 0.12 Other | | 0.04555 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1107116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1107116 -329.8168 -329.8168 -246.61505 48.758204 -24.985119 -763.61822 -329.8168 0 1107200 -329.82067 -329.82067 -17.812514 -42.003957 -12.946922 1.5133373 -329.82067 0 1107300 -329.8207 -329.8207 -1.0143088 -0.83543025 -1.1186505 -1.0888456 -329.8207 0 1107400 -329.8207 -329.8207 0.073744104 0.091425351 0.073257641 0.056549319 -329.8207 0 1107500 -329.8207 -329.8207 0.0028227436 -0.015685973 0.015058827 0.0090953772 -329.8207 0 1107600 -329.8207 -329.8207 0.00036779008 -0.0031106211 0.0039722996 0.00024169177 -329.8207 0 1107700 -329.8207 -329.8207 4.6735145e-06 -6.1501541e-07 -1.5129595e-06 1.6148518e-05 -329.8207 0 1107800 -329.8207 -329.8207 2.3294326e-07 2.7143331e-07 1.9040997e-07 2.369865e-07 -329.8207 0 1107856 -329.8207 -329.8207 9.5877923e-09 1.2677074e-08 3.8398059e-09 1.2246497e-08 -329.8207 0 Loop time of 0.562677 on 1 procs for 740 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.81680394 -329.820696054 -329.820696054 Force two-norm initial, final = 0.981732 2.34315e-11 Force max component initial, final = 0.94817 1.57353e-11 Final line search alpha, max atom move = 1 1.57353e-11 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46291 | 0.46291 | 0.46291 | 0.0 | 82.27 Neigh | 0.030372 | 0.030372 | 0.030372 | 0.0 | 5.40 Comm | 0.017624 | 0.017624 | 0.017624 | 0.0 | 3.13 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00068736 | 0.00068736 | 0.00068736 | 0.0 | 0.12 Other | | 0.05098 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1107856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1107856 -329.88167 -329.88167 -303.75797 28.562269 -38.658567 -901.17761 -329.88167 0 1107900 -329.88707 -329.88707 36.10432 64.123616 19.932767 24.256575 -329.88707 0 1108000 -329.88723 -329.88723 -2.5665996 -4.6422801 0.99062866 -4.0481473 -329.88723 0 1108100 -329.88723 -329.88723 0.52321846 0.85885531 0.51988255 0.19091752 -329.88723 0 1108200 -329.88723 -329.88723 -0.04687925 0.2259522 -0.1048385 -0.26175145 -329.88723 0 1108300 -329.88723 -329.88723 0.23829413 -0.27679154 0.34543787 0.64623604 -329.88723 0 1108400 -329.88723 -329.88723 -0.0017021804 -0.0032584807 -0.0023982251 0.00055016456 -329.88723 0 1108500 -329.88723 -329.88723 -8.3618127e-05 -0.00035358283 -1.0883828e-05 0.00011361228 -329.88723 0 1108550 -329.88723 -329.88723 -2.0817177e-05 -1.7105306e-05 -3.1101118e-05 -1.4245107e-05 -329.88723 0 Loop time of 0.5296 on 1 procs for 694 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.881670119 -329.887233409 -329.887233409 Force two-norm initial, final = 1.15713 5.93564e-08 Force max component initial, final = 1.11871 3.85978e-08 Final line search alpha, max atom move = 1 3.85978e-08 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43135 | 0.43135 | 0.43135 | 0.0 | 81.45 Neigh | 0.032928 | 0.032928 | 0.032928 | 0.0 | 6.22 Comm | 0.0167 | 0.0167 | 0.0167 | 0.0 | 3.15 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.03 Modify | 0.00064492 | 0.00064492 | 0.00064492 | 0.0 | 0.12 Other | | 0.04783 | | | 9.03 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: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1108550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108550 -329.95743 -329.95743 -348.6737 13.805708 -47.43557 -1012.3913 -329.95743 0 1108600 -329.96443 -329.96443 -31.980934 -18.055774 53.859362 -131.74639 -329.96443 0 1108700 -329.96468 -329.96468 -4.2943816 -9.2703806 -4.7516646 1.1389002 -329.96468 0 1108800 -329.96468 -329.96468 -0.17526825 -0.52855146 -0.20755156 0.21029828 -329.96468 0 1108900 -329.96468 -329.96468 -0.17521169 -0.29483509 0.084449589 -0.31524957 -329.96468 0 1109000 -329.96468 -329.96468 0.002089357 0.0045177131 -0.0071498984 0.0089002564 -329.96468 0 1109100 -329.96468 -329.96468 0.0015213622 -7.9439244e-05 -0.00085664037 0.0055001662 -329.96468 0 1109133 -329.96468 -329.96468 -0.0061460355 0.025894294 -0.012940453 -0.031391948 -329.96468 0 Loop time of 0.475047 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 = -329.957426065 -329.964678607 -329.964678607 Force two-norm initial, final = 1.30011 5.36714e-05 Force max component initial, final = 1.2564 3.89641e-05 Final line search alpha, max atom move = 1 3.89641e-05 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38084 | 0.38084 | 0.38084 | 0.0 | 80.17 Neigh | 0.034461 | 0.034461 | 0.034461 | 0.0 | 7.25 Comm | 0.015373 | 0.015373 | 0.015373 | 0.0 | 3.24 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.03 Modify | 0.00058365 | 0.00058365 | 0.00058365 | 0.0 | 0.12 Other | | 0.04366 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 1109133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1109133 -330.04249 -330.04249 -371.72556 9.4054446 -46.742705 -1077.8394 -330.04249 0 1109200 -330.05088 -330.05088 -29.01025 -80.134497 26.428632 -33.324885 -330.05088 0 1109300 -330.05109 -330.05109 1.3522282 -5.5359203 2.2688312 7.3237737 -330.05109 0 1109400 -330.05109 -330.05109 0.52438354 0.43794724 0.36216601 0.77303737 -330.05109 0 1109500 -330.05109 -330.05109 -0.047498584 -0.045849646 0.0031495891 -0.099795695 -330.05109 0 1109600 -330.05109 -330.05109 -0.0010227219 -0.025650934 0.013325621 0.0092571472 -330.05109 0 1109700 -330.05109 -330.05109 0.0014093048 0.0032108123 -0.0012407618 0.0022578639 -330.05109 0 1109800 -330.05109 -330.05109 2.5028269e-05 2.471308e-05 9.6737506e-05 -4.6365778e-05 -330.05109 0 1109900 -330.05109 -330.05109 3.9729569e-09 3.2317048e-09 2.680134e-09 6.007032e-09 -330.05109 0 1109950 -330.05109 -330.05109 -1.9560969e-08 -1.4531753e-09 -7.1202837e-09 -5.0109449e-08 -330.05109 0 Loop time of 0.593387 on 1 procs for 817 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.042489054 -330.051090998 -330.051090998 Force two-norm initial, final = 1.38544 6.34795e-11 Force max component initial, final = 1.33719 6.21784e-11 Final line search alpha, max atom move = 1 6.21784e-11 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48877 | 0.48877 | 0.48877 | 0.0 | 82.37 Neigh | 0.033231 | 0.033231 | 0.033231 | 0.0 | 5.60 Comm | 0.018358 | 0.018358 | 0.018358 | 0.0 | 3.09 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.00070596 | 0.00070596 | 0.00070596 | 0.0 | 0.12 Other | | 0.05218 | | | 8.79 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: 14711 ave 14711 max 14711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14711 Ave neighs/atom = 126.819 Neighbor list builds = 99 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1109950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1109950 -330.13302 -330.13302 -378.62297 -2.9029673 -39.563574 -1093.4024 -330.13302 0 1110000 -330.14223 -330.14223 1.0228677 0.098268057 2.8840776 0.086257457 -330.14223 0 1110100 -330.1424 -330.1424 3.929554 1.2327889 1.8209025 8.7349705 -330.1424 0 1110200 -330.14242 -330.14242 0.9340759 1.7083937 -0.76381836 1.8576524 -330.14242 0 1110300 -330.14243 -330.14243 0.75074988 0.16342436 0.72883621 1.3599891 -330.14243 0 1110400 -330.14243 -330.14243 -0.03485766 -0.16858324 -0.026716161 0.090726417 -330.14243 0 1110500 -330.14243 -330.14243 -0.0057260299 -0.0075489117 -0.0040472174 -0.0055819606 -330.14243 0 1110600 -330.14243 -330.14243 -2.8120168e-06 -1.3693942e-05 -8.3691727e-06 1.3627064e-05 -330.14243 0 1110700 -330.14243 -330.14243 6.9752371e-07 7.1665095e-07 6.9962157e-07 6.7629861e-07 -330.14243 0 1110740 -330.14243 -330.14243 -2.0239046e-09 -4.2202591e-09 -8.6936858e-10 -9.8208616e-10 -330.14243 0 Loop time of 0.56423 on 1 procs for 790 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.133021335 -330.142425275 -330.142425275 Force two-norm initial, final = 1.40744 1.42411e-11 Force max component initial, final = 1.35604 5.23096e-12 Final line search alpha, max atom move = 1 5.23096e-12 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45657 | 0.45657 | 0.45657 | 0.0 | 80.92 Neigh | 0.041507 | 0.041507 | 0.041507 | 0.0 | 7.36 Comm | 0.017726 | 0.017726 | 0.017726 | 0.0 | 3.14 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00064898 | 0.00064898 | 0.00064898 | 0.0 | 0.12 Other | | 0.04764 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 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 : 1110740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1110740 -330.22362 -330.22362 -375.49139 -36.85265 -28.849318 -1060.7722 -330.22362 0 1110800 -330.23298 -330.23298 9.7884364 11.123554 15.374713 2.867043 -330.23298 0 1110900 -330.23314 -330.23314 -0.49683068 0.53552735 -2.1722161 0.1461967 -330.23314 0 1111000 -330.23314 -330.23314 0.036662606 -0.23372488 0.12468386 0.21902884 -330.23314 0 1111100 -330.23314 -330.23314 -0.0009409576 -0.00040420902 -0.0022050942 -0.00021356955 -330.23314 0 1111200 -330.23314 -330.23314 3.1286851e-05 1.110652e-05 -1.7790758e-05 0.00010054479 -330.23314 0 1111300 -330.23314 -330.23314 -3.5222159e-08 1.913488e-08 -6.606665e-07 5.3586515e-07 -330.23314 0 1111345 -330.23314 -330.23314 -6.9051023e-10 -8.6218952e-10 -6.6410987e-11 -1.1429302e-09 -330.23314 0 Loop time of 0.474488 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 = -330.223623756 -330.233138372 -330.233138372 Force two-norm initial, final = 1.36832 3.63929e-12 Force max component initial, final = 1.31513 1.41733e-12 Final line search alpha, max atom move = 1 1.41733e-12 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38202 | 0.38202 | 0.38202 | 0.0 | 80.51 Neigh | 0.033837 | 0.033837 | 0.033837 | 0.0 | 7.13 Comm | 0.015287 | 0.015287 | 0.015287 | 0.0 | 3.22 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00056601 | 0.00056601 | 0.00056601 | 0.0 | 0.12 Other | | 0.04268 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 94 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1111345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1111345 -330.30785 -330.30785 -354.1692 -83.589454 -10.551857 -968.36629 -330.30785 0 1111400 -330.31635 -330.31635 6.1464307 -8.509881 13.694523 13.254651 -330.31635 0 1111500 -330.31648 -330.31648 4.6659697 6.3704667 3.6796585 3.947784 -330.31648 0 1111600 -330.31648 -330.31648 -2.7007838 -5.6715494 -0.61026909 -1.8205328 -330.31648 0 1111700 -330.31648 -330.31648 3.247108e-05 0.03016904 -0.012145204 -0.017926423 -330.31648 0 1111800 -330.31648 -330.31648 0.019314352 -0.056289727 -0.018186124 0.13241891 -330.31648 0 1111880 -330.31648 -330.31648 -0.0007219232 0.024252909 0.006923672 -0.033342351 -330.31648 0 Loop time of 0.41345 on 1 procs for 535 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.307853192 -330.316482297 -330.316482297 Force two-norm initial, final = 1.25435 5.40164e-05 Force max component initial, final = 1.20018 4.1334e-05 Final line search alpha, max atom move = 1 4.1334e-05 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33195 | 0.33195 | 0.33195 | 0.0 | 80.29 Neigh | 0.030266 | 0.030266 | 0.030266 | 0.0 | 7.32 Comm | 0.013878 | 0.013878 | 0.013878 | 0.0 | 3.36 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00052977 | 0.00052977 | 0.00052977 | 0.0 | 0.13 Other | | 0.03674 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14769 ave 14769 max 14769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14769 Ave neighs/atom = 127.319 Neighbor list builds = 80 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1111880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1111880 -330.37813 -330.37813 -295.95748 -121.85047 21.746141 -787.76812 -330.37813 0 1111900 -330.38398 -330.38398 -59.809581 -81.202594 -37.92401 -60.302138 -330.38398 0 1112000 -330.38452 -330.38452 3.7634063 3.688639 3.9286577 3.6729222 -330.38452 0 1112100 -330.38452 -330.38452 -0.54955649 -0.34475336 -1.242664 -0.061252095 -330.38452 0 1112200 -330.38452 -330.38452 -0.37501549 -0.22026681 0.041931853 -0.94671152 -330.38452 0 1112300 -330.38452 -330.38452 0.25156322 -0.54245623 0.55406301 0.74308289 -330.38452 0 1112400 -330.38452 -330.38452 0.090240572 0.09480497 0.10184746 0.074069282 -330.38452 0 1112500 -330.38452 -330.38452 -0.024237832 0.078979888 0.083263746 -0.23495713 -330.38452 0 1112600 -330.38452 -330.38452 0.032032952 0.1534131 0.10691428 -0.16422853 -330.38452 0 1112700 -330.38452 -330.38452 0.00013791616 -0.00051540264 -0.00060554856 0.0015346997 -330.38452 0 1112800 -330.38452 -330.38452 9.552779e-06 7.7781997e-05 7.1877275e-05 -0.00012100093 -330.38452 0 1112900 -330.38452 -330.38452 3.5324937e-07 -1.3748169e-06 -6.7604913e-07 3.1106142e-06 -330.38452 0 1113000 -330.38452 -330.38452 -3.6708601e-07 -4.0792115e-07 -2.1777742e-07 -4.7555945e-07 -330.38452 0 1113016 -330.38452 -330.38452 -1.0461179e-08 -2.374908e-08 1.5523654e-08 -2.315811e-08 -330.38452 0 Loop time of 0.824927 on 1 procs for 1136 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 = -330.378128297 -330.384524995 -330.384524995 Force two-norm initial, final = 1.02992 6.10339e-11 Force max component initial, final = 0.976058 2.94142e-11 Final line search alpha, max atom move = 1 2.94142e-11 Iterations, force evaluations = 1136 2272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67831 | 0.67831 | 0.67831 | 0.0 | 82.23 Neigh | 0.029192 | 0.029192 | 0.029192 | 0.0 | 3.54 Comm | 0.043686 | 0.043686 | 0.043686 | 0.0 | 5.30 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.03 Modify | 0.0010026 | 0.0010026 | 0.0010026 | 0.0 | 0.12 Other | | 0.07252 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 86 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1113016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1113016 -330.42664 -330.42664 -186.5526 -133.10648 66.354842 -492.90618 -330.42664 0 1113100 -330.42957 -330.42957 2.6329037 -6.4452521 9.7535703 4.5903929 -330.42957 0 1113200 -330.4296 -330.4296 -2.4474236 -2.7456604 -1.6196272 -2.9769831 -330.4296 0 1113300 -330.4296 -330.4296 -0.10820649 -0.097942785 -0.18355254 -0.043124133 -330.4296 0 1113400 -330.4296 -330.4296 -0.071115814 0.0034065555 -0.12406731 -0.09268669 -330.4296 0 1113453 -330.4296 -330.4296 -0.0041726988 -0.0056350208 -0.015639456 0.0087563805 -330.4296 0 Loop time of 0.348279 on 1 procs for 437 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.426640434 -330.429601962 -330.429601962 Force two-norm initial, final = 0.665041 2.33589e-05 Force max component initial, final = 0.610558 1.93658e-05 Final line search alpha, max atom move = 1 1.93658e-05 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26929 | 0.26929 | 0.26929 | 0.0 | 77.32 Neigh | 0.037197 | 0.037197 | 0.037197 | 0.0 | 10.68 Comm | 0.011622 | 0.011622 | 0.011622 | 0.0 | 3.34 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.02 Modify | 0.00035334 | 0.00035334 | 0.00035334 | 0.0 | 0.10 Other | | 0.02976 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 106 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1113453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1113453 -330.44827 -330.44827 -43.77605 -121.17935 116.71407 -126.86287 -330.44827 0 1113500 -330.44861 -330.44861 -9.5570763 -2.7772164 -11.136735 -14.757277 -330.44861 0 1113600 -330.44862 -330.44862 -2.9449371 -1.5181742 -3.108625 -4.2080119 -330.44862 0 1113700 -330.44862 -330.44862 0.15264417 0.11762833 0.10234286 0.23796131 -330.44862 0 1113800 -330.44862 -330.44862 -0.0048135504 -0.0023238559 -0.0042244654 -0.0078923299 -330.44862 0 1113900 -330.44862 -330.44862 1.4004819e-07 1.8136994e-06 7.3601884e-06 -8.7537432e-06 -330.44862 0 1114000 -330.44862 -330.44862 -6.3622533e-09 -7.4903007e-09 -8.6219005e-09 -2.9745586e-09 -330.44862 0 1114022 -330.44862 -330.44862 2.900855e-09 3.9086169e-09 2.9557939e-09 1.8381542e-09 -330.44862 0 Loop time of 0.417907 on 1 procs for 569 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 = -330.448271733 -330.448624617 -330.448624617 Force two-norm initial, final = 0.268846 8.75742e-12 Force max component initial, final = 0.157115 4.84109e-12 Final line search alpha, max atom move = 1 4.84109e-12 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35153 | 0.35153 | 0.35153 | 0.0 | 84.12 Neigh | 0.015261 | 0.015261 | 0.015261 | 0.0 | 3.65 Comm | 0.012476 | 0.012476 | 0.012476 | 0.0 | 2.99 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.0004878 | 0.0004878 | 0.0004878 | 0.0 | 0.12 Other | | 0.03806 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14798 ave 14798 max 14798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14798 Ave neighs/atom = 127.569 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 : 1114022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1114022 -330.44222 -330.44222 106.34955 -119.22349 181.094 257.17815 -330.44222 0 1114100 -330.44289 -330.44289 0.96351737 -1.7065499 3.134605 1.4624969 -330.44289 0 1114200 -330.44289 -330.44289 0.42462542 -0.26622479 0.78151318 0.75858786 -330.44289 0 1114300 -330.44289 -330.44289 0.66514392 0.8873069 0.87760038 0.23052448 -330.44289 0 1114400 -330.44289 -330.44289 -1.067508 -1.0772412 -0.36678294 -1.7584998 -330.44289 0 1114500 -330.44289 -330.44289 -0.21971886 -0.63024202 0.16796886 -0.19688341 -330.44289 0 1114600 -330.44289 -330.44289 -0.00094885331 -0.0013811036 -3.9221483e-05 -0.0014262349 -330.44289 0 1114700 -330.44289 -330.44289 7.5907967e-05 6.1442825e-06 7.3819768e-06 0.00021419764 -330.44289 0 1114796 -330.44289 -330.44289 -9.9313496e-09 -3.6174517e-08 -7.1379412e-09 1.3518409e-08 -330.44289 0 Loop time of 0.54415 on 1 procs for 774 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.442217933 -330.44289156 -330.44289156 Force two-norm initial, final = 0.428252 9.36421e-11 Force max component initial, final = 0.318492 4.48135e-11 Final line search alpha, max atom move = 1 4.48135e-11 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45893 | 0.45893 | 0.45893 | 0.0 | 84.34 Neigh | 0.018621 | 0.018621 | 0.018621 | 0.0 | 3.42 Comm | 0.016414 | 0.016414 | 0.016414 | 0.0 | 3.02 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.02 Modify | 0.00064731 | 0.00064731 | 0.00064731 | 0.0 | 0.12 Other | | 0.04942 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3432 ave 3432 max 3432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1114796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1114796 -330.41417 -330.41417 194.89071 -139.13669 216.56893 507.23988 -330.41417 0 1114800 -330.41458 -330.41458 -154.34569 -263.96929 -384.14365 185.07587 -330.41458 0 1114900 -330.4163 -330.4163 -15.0438 -8.6931165 -9.4292782 -27.009005 -330.4163 0 1115000 -330.4163 -330.4163 -1.0212551 -1.4022869 -0.53493804 -1.1265402 -330.4163 0 1115100 -330.4163 -330.4163 -0.10944249 0.15662379 -0.3602535 -0.12469776 -330.4163 0 1115200 -330.4163 -330.4163 -0.19663034 -0.022041559 -0.079047461 -0.48880199 -330.4163 0 1115300 -330.4163 -330.4163 0.0073641451 0.0050317328 0.0081264484 0.0089342542 -330.4163 0 1115400 -330.4163 -330.4163 1.062817e-06 -7.2426646e-06 -8.5998816e-06 1.9030997e-05 -330.4163 0 1115500 -330.4163 -330.4163 -2.1253248e-08 1.1656935e-06 7.4808548e-07 -1.9775387e-06 -330.4163 0 1115511 -330.4163 -330.4163 -1.3156448e-07 -1.2204874e-07 -1.5440155e-07 -1.1824314e-07 -330.4163 0 Loop time of 0.507304 on 1 procs for 715 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.414167099 -330.416300685 -330.416300685 Force two-norm initial, final = 0.729017 3.96974e-10 Force max component initial, final = 0.628222 1.9122e-10 Final line search alpha, max atom move = 1 1.9122e-10 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42222 | 0.42222 | 0.42222 | 0.0 | 83.23 Neigh | 0.02299 | 0.02299 | 0.02299 | 0.0 | 4.53 Comm | 0.015399 | 0.015399 | 0.015399 | 0.0 | 3.04 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.03 Modify | 0.0011461 | 0.0011461 | 0.0011461 | 0.0 | 0.23 Other | | 0.04541 | | | 8.95 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: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 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 : 1115511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1115511 -330.37263 -330.37263 227.77288 -158.40054 220.69004 621.02913 -330.37263 0 1115600 -330.37564 -330.37564 -14.39248 -35.572934 2.0888883 -9.693394 -330.37564 0 1115700 -330.37565 -330.37565 0.21613526 0.133535 0.43647452 0.078396267 -330.37565 0 1115800 -330.37565 -330.37565 -0.020665781 0.36011153 -0.41080746 -0.011301411 -330.37565 0 1115900 -330.37565 -330.37565 0.058087346 0.043042729 0.13942856 -0.0082092511 -330.37565 0 1116000 -330.37565 -330.37565 0.011127973 0.012584435 -0.022279655 0.04307914 -330.37565 0 1116100 -330.37565 -330.37565 0.0042990868 0.015900962 0.0018704627 -0.0048741643 -330.37565 0 1116200 -330.37565 -330.37565 -0.0023465908 -0.002579499 0.0050349564 -0.00949523 -330.37565 0 1116300 -330.37565 -330.37565 -1.4453508e-05 -2.707467e-05 -6.2651632e-06 -1.0020691e-05 -330.37565 0 1116400 -330.37565 -330.37565 -1.2179483e-07 1.298343e-07 -2.2403656e-07 -2.7118224e-07 -330.37565 0 1116500 -330.37565 -330.37565 -2.6468462e-08 -3.3288138e-08 -2.537954e-08 -2.0737707e-08 -330.37565 0 1116521 -330.37565 -330.37565 8.2399634e-09 2.0693002e-09 1.0006463e-09 2.1649944e-08 -330.37565 0 Loop time of 0.717943 on 1 procs for 1010 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.372629374 -330.375649251 -330.375649251 Force two-norm initial, final = 0.870287 3.03111e-11 Force max component initial, final = 0.769253 2.68129e-11 Final line search alpha, max atom move = 1 2.68129e-11 Iterations, force evaluations = 1010 2020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60519 | 0.60519 | 0.60519 | 0.0 | 84.29 Neigh | 0.025858 | 0.025858 | 0.025858 | 0.0 | 3.60 Comm | 0.021439 | 0.021439 | 0.021439 | 0.0 | 2.99 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.02 Modify | 0.00084329 | 0.00084329 | 0.00084329 | 0.0 | 0.12 Other | | 0.06444 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 1116521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116521 -330.3246 -330.3246 231.28815 -162.68946 206.97734 649.57657 -330.3246 0 1116600 -330.32775 -330.32775 -1.1365136 -0.93274227 -0.49785175 -1.9789467 -330.32775 0 1116700 -330.32778 -330.32778 0.11920388 0.33355845 0.74353703 -0.71948385 -330.32778 0 1116800 -330.32779 -330.32779 -0.078233819 -0.10498419 0.011031123 -0.14074839 -330.32779 0 1116900 -330.32779 -330.32779 -0.020902435 -0.081008375 0.052464608 -0.034163539 -330.32779 0 1116997 -330.32779 -330.32779 0.0003224542 0.00034671564 0.00044614329 0.00017450366 -330.32779 0 Loop time of 0.364193 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 = -330.324601069 -330.32778592 -330.32778592 Force two-norm initial, final = 0.900366 9.11415e-07 Force max component initial, final = 0.804735 5.52725e-07 Final line search alpha, max atom move = 1 5.52725e-07 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28915 | 0.28915 | 0.28915 | 0.0 | 79.39 Neigh | 0.031881 | 0.031881 | 0.031881 | 0.0 | 8.75 Comm | 0.011616 | 0.011616 | 0.011616 | 0.0 | 3.19 Output | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.02 Modify | 0.00041938 | 0.00041938 | 0.00041938 | 0.0 | 0.12 Other | | 0.03106 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 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 : 1116997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116997 -330.27568 -330.27568 219.11884 -146.32038 183.6079 620.06901 -330.27568 0 1117000 -330.27608 -330.27608 273.93541 239.21327 156.33218 426.2608 -330.27608 0 1117100 -330.27849 -330.27849 -11.035161 -22.86511 -4.4976029 -5.7427706 -330.27849 0 1117200 -330.27851 -330.27851 -0.030512714 0.027413766 -0.20215493 0.083203023 -330.27851 0 1117300 -330.27851 -330.27851 -0.032641592 0.13189553 0.10570272 -0.33552302 -330.27851 0 1117400 -330.27851 -330.27851 -0.010822871 -0.19434038 -0.030225824 0.1920976 -330.27851 0 1117500 -330.27851 -330.27851 -0.0072844269 -0.009777528 -0.00049586278 -0.01157989 -330.27851 0 1117600 -330.27851 -330.27851 -0.00011689624 0.00016788044 -0.00010844509 -0.00041012406 -330.27851 0 1117635 -330.27851 -330.27851 -6.5839742e-06 -0.00012378766 -0.00011230631 0.00021634205 -330.27851 0 Loop time of 0.459237 on 1 procs for 638 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 = -330.2756766 -330.278505186 -330.278505186 Force two-norm initial, final = 0.851962 7.88341e-07 Force max component initial, final = 0.768296 2.6802e-07 Final line search alpha, max atom move = 1 2.6802e-07 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38103 | 0.38103 | 0.38103 | 0.0 | 82.97 Neigh | 0.022221 | 0.022221 | 0.022221 | 0.0 | 4.84 Comm | 0.014033 | 0.014033 | 0.014033 | 0.0 | 3.06 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.03 Modify | 0.00053382 | 0.00053382 | 0.00053382 | 0.0 | 0.12 Other | | 0.0413 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 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 : 1117635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1117635 -330.23027 -330.23027 199.18159 -108.10913 155.43933 550.21459 -330.23027 0 1117700 -330.23244 -330.23244 13.617974 -2.7976123 41.354151 2.2973834 -330.23244 0 1117800 -330.23246 -330.23246 0.89711465 0.3156515 0.73391859 1.6417739 -330.23246 0 1117900 -330.23246 -330.23246 -0.13316224 0.3628489 -0.51468608 -0.24764954 -330.23246 0 1118000 -330.23246 -330.23246 0.0024548313 0.0030376611 0.001398883 0.0029279498 -330.23246 0 1118100 -330.23246 -330.23246 0.00016381098 0.00010656478 4.9952243e-05 0.00033491591 -330.23246 0 1118200 -330.23246 -330.23246 -1.3665026e-07 1.3581101e-07 -3.9862258e-07 -1.471392e-07 -330.23246 0 1118296 -330.23246 -330.23246 6.1676657e-09 5.071408e-09 8.5700211e-09 4.861568e-09 -330.23246 0 Loop time of 0.46345 on 1 procs for 661 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 = -330.230267294 -330.232461249 -330.232461249 Force two-norm initial, final = 0.7481 1.51087e-11 Force max component initial, final = 0.681843 1.06211e-11 Final line search alpha, max atom move = 1 1.06211e-11 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38646 | 0.38646 | 0.38646 | 0.0 | 83.39 Neigh | 0.021249 | 0.021249 | 0.021249 | 0.0 | 4.58 Comm | 0.014087 | 0.014087 | 0.014087 | 0.0 | 3.04 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00053501 | 0.00053501 | 0.00053501 | 0.0 | 0.12 Other | | 0.04101 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14775 ave 14775 max 14775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14775 Ave neighs/atom = 127.371 Neighbor list builds = 62 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1118296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1118296 -330.19178 -330.19178 172.56428 -57.755231 123.69565 451.75243 -330.19178 0 1118300 -330.19212 -330.19212 -130.77768 -237.43221 -373.99067 219.08985 -330.19212 0 1118400 -330.19325 -330.19325 1.1360309 1.3712556 0.89850672 1.1383304 -330.19325 0 1118500 -330.19325 -330.19325 0.21310097 -0.026227326 0.7008728 -0.035342563 -330.19325 0 1118600 -330.19325 -330.19325 0.063854884 0.18552663 -0.056381614 0.062419633 -330.19325 0 1118700 -330.19325 -330.19325 0.025837817 0.026616154 0.026323101 0.024574196 -330.19325 0 1118793 -330.19325 -330.19325 -0.00037473778 -0.0003755198 -0.00037986966 -0.00036882386 -330.19325 0 Loop time of 0.352632 on 1 procs for 497 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.191775701 -330.19324893 -330.19324893 Force two-norm initial, final = 0.607255 8.05222e-07 Force max component initial, final = 0.559904 4.70859e-07 Final line search alpha, max atom move = 1 4.70859e-07 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2924 | 0.2924 | 0.2924 | 0.0 | 82.92 Neigh | 0.017427 | 0.017427 | 0.017427 | 0.0 | 4.94 Comm | 0.010834 | 0.010834 | 0.010834 | 0.0 | 3.07 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.02 Modify | 0.00039172 | 0.00039172 | 0.00039172 | 0.0 | 0.11 Other | | 0.0315 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 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 : 1118793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1118793 -330.16255 -330.16255 135.26349 -14.069992 87.936587 331.92387 -330.16255 0 1118800 -330.16311 -330.16311 -9.8369097 -8.4046824 11.676007 -32.782053 -330.16311 0 1118900 -330.16335 -330.16335 -0.2997643 -0.076848309 0.33022208 -1.1526667 -330.16335 0 1119000 -330.16335 -330.16335 -0.32754497 -0.23982817 0.3045622 -1.0473689 -330.16335 0 1119100 -330.16335 -330.16335 -0.18024999 -0.12268701 -0.51185506 0.093792087 -330.16335 0 1119200 -330.16335 -330.16335 0.066522349 0.092401015 -0.005755071 0.1129211 -330.16335 0 1119300 -330.16335 -330.16335 -1.7958368e-05 -2.2497924e-05 0.0025559451 -0.0025873222 -330.16335 0 1119303 -330.16335 -330.16335 0.00078365218 -0.011974462 0.0038940491 0.010431369 -330.16335 0 Loop time of 0.363425 on 1 procs for 510 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.162548889 -330.163352182 -330.163352182 Force two-norm initial, final = 0.442619 2.04337e-05 Force max component initial, final = 0.41144 1.48452e-05 Final line search alpha, max atom move = 1 1.48452e-05 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30429 | 0.30429 | 0.30429 | 0.0 | 83.73 Neigh | 0.014466 | 0.014466 | 0.014466 | 0.0 | 3.98 Comm | 0.011057 | 0.011057 | 0.011057 | 0.0 | 3.04 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.03 Modify | 0.00042295 | 0.00042295 | 0.00042295 | 0.0 | 0.12 Other | | 0.0331 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 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 : 1119303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1119303 -330.14397 -330.14397 85.029636 8.5586246 49.606146 196.92414 -330.14397 0 1119400 -330.14427 -330.14427 -1.8352509 -2.0904136 -0.15261896 -3.26272 -330.14427 0 1119500 -330.14427 -330.14427 0.05555241 0.27327514 0.15490242 -0.26152033 -330.14427 0 1119600 -330.14427 -330.14427 -0.036469366 -0.52589525 -0.17544084 0.59192799 -330.14427 0 1119700 -330.14427 -330.14427 -0.048735279 0.0037122399 -0.10430008 -0.045618002 -330.14427 0 1119800 -330.14427 -330.14427 -0.01016385 0.0021918754 -0.027092624 -0.0055908025 -330.14427 0 1119900 -330.14427 -330.14427 -0.0037142728 -0.0063063766 -0.015572253 0.010735812 -330.14427 0 1120000 -330.14427 -330.14427 -0.01118273 -0.010364802 -0.0014747411 -0.021708648 -330.14427 0 1120100 -330.14427 -330.14427 -1.357507e-06 -8.9886075e-06 5.3471322e-06 -4.3104565e-07 -330.14427 0 1120200 -330.14427 -330.14427 -6.0538517e-08 -3.6495025e-07 3.4133091e-07 -1.5799621e-07 -330.14427 0 1120300 -330.14427 -330.14427 1.0028484e-08 -9.3320993e-09 -2.9332914e-08 6.8750466e-08 -330.14427 0 1120321 -330.14427 -330.14427 -8.1710877e-10 -1.6989922e-09 1.1301242e-10 -8.6534651e-10 -330.14427 0 Loop time of 0.728712 on 1 procs for 1018 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.143973151 -330.144267151 -330.144267151 Force two-norm initial, final = 0.262158 4.68928e-12 Force max component initial, final = 0.244125 2.10637e-12 Final line search alpha, max atom move = 1 2.10637e-12 Iterations, force evaluations = 1018 2036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62445 | 0.62445 | 0.62445 | 0.0 | 85.69 Neigh | 0.012733 | 0.012733 | 0.012733 | 0.0 | 1.75 Comm | 0.021573 | 0.021573 | 0.021573 | 0.0 | 2.96 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.02 Modify | 0.00092769 | 0.00092769 | 0.00092769 | 0.0 | 0.13 Other | | 0.06885 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 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 : 1120321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120321 -330.13672 -330.13672 21.889972 2.7675649 10.69925 52.2031 -330.13672 0 1120400 -330.13675 -330.13675 0.23483479 0.8136872 -0.55765407 0.44847126 -330.13675 0 1120500 -330.13675 -330.13675 0.52343388 0.89363076 0.028735841 0.64793503 -330.13675 0 1120600 -330.13675 -330.13675 0.021297662 0.43636531 -0.28063792 -0.091834412 -330.13675 0 1120700 -330.13675 -330.13675 -0.055811744 -0.024674859 -0.07902628 -0.063734094 -330.13675 0 1120800 -330.13675 -330.13675 -3.7694755e-06 -0.00035134574 0.00043863597 -9.8598654e-05 -330.13675 0 1120900 -330.13675 -330.13675 -1.4599813e-06 -1.0652293e-06 -6.4859549e-07 -2.6661192e-06 -330.13675 0 1121000 -330.13675 -330.13675 4.7795117e-07 4.4938541e-07 5.3603253e-07 4.4843556e-07 -330.13675 0 1121073 -330.13675 -330.13675 9.6219868e-10 -7.9386023e-10 4.9433893e-09 -1.262933e-09 -330.13675 0 Loop time of 0.498191 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 = -330.136715042 -330.136747476 -330.136747476 Force two-norm initial, final = 0.0703842 1.0282e-11 Force max component initial, final = 0.0647202 6.12884e-12 Final line search alpha, max atom move = 1 6.12884e-12 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43193 | 0.43193 | 0.43193 | 0.0 | 86.70 Neigh | 0.005142 | 0.005142 | 0.005142 | 0.0 | 1.03 Comm | 0.014403 | 0.014403 | 0.014403 | 0.0 | 2.89 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.00063419 | 0.00063419 | 0.00063419 | 0.0 | 0.13 Other | | 0.04597 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 16 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 : 1121073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121073 -330.14093 -330.14093 -45.760325 -16.021204 -27.662324 -93.597447 -330.14093 0 1121100 -330.141 -330.141 -6.0911868 -9.1589779 2.0410996 -11.155682 -330.141 0 1121200 -330.141 -330.141 2.1097261 3.5377539 0.74958071 2.0418436 -330.141 0 1121300 -330.141 -330.141 0.14792398 0.34280628 0.031811062 0.069154586 -330.141 0 1121400 -330.141 -330.141 0.013171817 0.026179276 -0.011566175 0.024902348 -330.141 0 1121500 -330.141 -330.141 -1.4699263e-06 0.00024044861 -0.00021660148 -2.8256911e-05 -330.141 0 1121600 -330.141 -330.141 -3.3832425e-08 4.8951933e-08 5.6172471e-08 -2.0662168e-07 -330.141 0 1121700 -330.141 -330.141 1.8116546e-09 7.4816945e-09 4.4348455e-10 -2.4902153e-09 -330.141 0 1121708 -330.141 -330.141 -5.1140583e-09 -2.650334e-08 -2.4235538e-08 3.5396703e-08 -330.141 0 Loop time of 0.431495 on 1 procs for 635 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.140927162 -330.141003283 -330.141003283 Force two-norm initial, final = 0.127842 6.32064e-11 Force max component initial, final = 0.116042 4.38846e-11 Final line search alpha, max atom move = 1 4.38846e-11 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37181 | 0.37181 | 0.37181 | 0.0 | 86.17 Neigh | 0.0067146 | 0.0067146 | 0.0067146 | 0.0 | 1.56 Comm | 0.012649 | 0.012649 | 0.012649 | 0.0 | 2.93 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.03 Modify | 0.00053096 | 0.00053096 | 0.00053096 | 0.0 | 0.12 Other | | 0.03967 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 21 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 : 1121708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121708 -330.1564 -330.1564 -103.61816 -16.25482 -64.55171 -230.04795 -330.1564 0 1121800 -330.15681 -330.15681 -4.3964083 -8.1094868 -2.4787826 -2.6009556 -330.15681 0 1121900 -330.15681 -330.15681 0.037580548 0.18233509 0.59611252 -0.66570596 -330.15681 0 1122000 -330.15681 -330.15681 0.01180984 0.014562763 0.0076218996 0.013244858 -330.15681 0 1122100 -330.15681 -330.15681 0.013041858 0.0070927715 0.016947525 0.015085278 -330.15681 0 1122200 -330.15681 -330.15681 -1.1787035e-06 3.7358925e-06 -3.2522066e-07 -6.9467824e-06 -330.15681 0 1122300 -330.15681 -330.15681 -2.7731295e-09 -7.9084458e-09 -4.2792385e-09 3.8682958e-09 -330.15681 0 1122351 -330.15681 -330.15681 6.9628044e-09 2.9799653e-09 9.4845039e-09 8.4239441e-09 -330.15681 0 Loop time of 0.443145 on 1 procs for 643 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.156401408 -330.156811065 -330.156811065 Force two-norm initial, final = 0.308298 1.83825e-11 Force max component initial, final = 0.285202 1.17573e-11 Final line search alpha, max atom move = 1 1.17573e-11 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37338 | 0.37338 | 0.37338 | 0.0 | 84.26 Neigh | 0.015603 | 0.015603 | 0.015603 | 0.0 | 3.52 Comm | 0.01345 | 0.01345 | 0.01345 | 0.0 | 3.04 Output | 9.5606e-05 | 9.5606e-05 | 9.5606e-05 | 0.0 | 0.02 Modify | 0.00051951 | 0.00051951 | 0.00051951 | 0.0 | 0.12 Other | | 0.0401 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 46 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1122351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122351 -330.18246 -330.18246 -147.75725 9.0415562 -99.147536 -353.16578 -330.18246 0 1122400 -330.18339 -330.18339 -8.9201701 -15.19968 -25.305743 13.744912 -330.18339 0 1122500 -330.18343 -330.18343 1.8875755 0.26245765 6.8853498 -1.485081 -330.18343 0 1122600 -330.18343 -330.18343 -0.74716249 -0.72271497 -0.57950813 -0.93926438 -330.18343 0 1122700 -330.18343 -330.18343 -0.0010362031 -0.012978258 0.012102222 -0.0022325734 -330.18343 0 1122800 -330.18343 -330.18343 -0.0091263393 -0.019343858 -0.0062640454 -0.0017711143 -330.18343 0 1122900 -330.18343 -330.18343 -4.1427876e-06 4.5872545e-05 3.3268468e-05 -9.1569375e-05 -330.18343 0 1123000 -330.18343 -330.18343 -2.5647095e-07 -2.6104793e-07 -6.7114254e-07 1.6277762e-07 -330.18343 0 1123012 -330.18343 -330.18343 -2.2610286e-06 -1.2200634e-06 -1.5970951e-06 -3.9659273e-06 -330.18343 0 Loop time of 0.496062 on 1 procs for 661 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 = -330.18246319 -330.183427941 -330.183427941 Force two-norm initial, final = 0.471974 5.63527e-09 Force max component initial, final = 0.4378 4.91651e-09 Final line search alpha, max atom move = 1 4.91651e-09 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40289 | 0.40289 | 0.40289 | 0.0 | 81.22 Neigh | 0.031667 | 0.031667 | 0.031667 | 0.0 | 6.38 Comm | 0.016179 | 0.016179 | 0.016179 | 0.0 | 3.26 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00058961 | 0.00058961 | 0.00058961 | 0.0 | 0.12 Other | | 0.04462 | | | 9.00 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: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 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 : 1123012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1123012 -330.21778 -330.21778 -180.24691 50.405856 -129.88802 -461.25857 -330.21778 0 1123100 -330.21942 -330.21942 2.0707151 11.341424 -20.429765 15.300486 -330.21942 0 1123200 -330.21944 -330.21944 0.55561654 -0.11840321 1.8266632 -0.041410389 -330.21944 0 1123300 -330.21944 -330.21944 -0.28313281 -0.60709356 -0.25163356 0.0093286748 -330.21944 0 1123400 -330.21944 -330.21944 -0.018309517 0.029638993 -0.11764832 0.033080777 -330.21944 0 1123500 -330.21944 -330.21944 0.0011201842 0.00084361865 0.0066343951 -0.0041174611 -330.21944 0 1123600 -330.21944 -330.21944 -0.00046288035 -0.00015571664 -0.00059663469 -0.00063628972 -330.21944 0 1123700 -330.21944 -330.21944 2.7867814e-06 -1.3240338e-05 4.999124e-06 1.6601558e-05 -330.21944 0 1123800 -330.21944 -330.21944 3.2393986e-11 -3.462924e-09 1.7977738e-09 1.7623321e-09 -330.21944 0 1123900 -330.21944 -330.21944 -1.129037e-08 -2.9177151e-09 -4.836937e-09 -2.6116457e-08 -330.21944 0 1123922 -330.21944 -330.21944 -1.8262186e-10 3.2600384e-09 -1.0329159e-09 -2.774988e-09 -330.21944 0 Loop time of 0.656862 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 = -330.217775436 -330.219437305 -330.219437305 Force two-norm initial, final = 0.619015 8.09377e-12 Force max component initial, final = 0.571726 4.03976e-12 Final line search alpha, max atom move = 1 4.03976e-12 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54675 | 0.54675 | 0.54675 | 0.0 | 83.24 Neigh | 0.028589 | 0.028589 | 0.028589 | 0.0 | 4.35 Comm | 0.0203 | 0.0203 | 0.0203 | 0.0 | 3.09 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.03 Modify | 0.00077415 | 0.00077415 | 0.00077415 | 0.0 | 0.12 Other | | 0.06028 | | | 9.18 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: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 Neighbor list builds = 76 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1123922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1123922 -330.26013 -330.26013 -204.47318 93.46 -156.54425 -550.3353 -330.26013 0 1124000 -330.2625 -330.2625 -2.6160882 -1.3259047 5.2704697 -11.79283 -330.2625 0 1124100 -330.26253 -330.26253 -0.43466425 -0.87021429 -0.46644263 0.032664184 -330.26253 0 1124200 -330.26253 -330.26253 -0.0056053228 0.046743936 -0.28069012 0.21713021 -330.26253 0 1124300 -330.26253 -330.26253 -0.0036401339 -0.2965966 -0.41705103 0.70272724 -330.26253 0 1124400 -330.26253 -330.26253 -0.0076263989 -0.012409328 -0.0048232785 -0.0056465898 -330.26253 0 1124500 -330.26253 -330.26253 -0.00027957869 0.0017228367 -0.00025205954 -0.0023095132 -330.26253 0 1124600 -330.26253 -330.26253 -6.7099323e-05 -8.8069666e-05 -3.8014707e-05 -7.5213597e-05 -330.26253 0 1124700 -330.26253 -330.26253 6.1850706e-10 -1.004951e-08 -1.4449721e-08 2.6354752e-08 -330.26253 0 1124725 -330.26253 -330.26253 -1.3869022e-09 -2.8144748e-10 -3.5907276e-09 -2.8853141e-10 -330.26253 0 Loop time of 0.604782 on 1 procs for 803 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.260128675 -330.262529646 -330.262529646 Force two-norm initial, final = 0.743712 8.1061e-12 Force max component initial, final = 0.682035 4.44952e-12 Final line search alpha, max atom move = 1 4.44952e-12 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49665 | 0.49665 | 0.49665 | 0.0 | 82.12 Neigh | 0.031922 | 0.031922 | 0.031922 | 0.0 | 5.28 Comm | 0.019215 | 0.019215 | 0.019215 | 0.0 | 3.18 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.03 Modify | 0.0007019 | 0.0007019 | 0.0007019 | 0.0 | 0.12 Other | | 0.05614 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 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 : 1124725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1124725 -330.30635 -330.30635 -222.21569 123.93429 -180.18355 -610.39782 -330.30635 0 1124800 -330.30932 -330.30932 2.5507737 10.606125 -3.802707 0.84890329 -330.30932 0 1124900 -330.30936 -330.30936 35.729645 16.317169 56.711517 34.160249 -330.30936 0 1125000 -330.30937 -330.30937 -0.64370521 -0.18785436 -1.4523665 -0.29089473 -330.30937 0 1125100 -330.30937 -330.30937 0.63726049 0.67767629 0.59642225 0.63768292 -330.30937 0 1125200 -330.30937 -330.30937 -0.060133872 -0.075402528 -0.094646854 -0.010352234 -330.30937 0 1125300 -330.30937 -330.30937 0.0089996524 0.010490315 0.00846081 0.0080478322 -330.30937 0 1125400 -330.30937 -330.30937 -6.8571305e-05 -3.0569325e-05 -6.7916739e-05 -0.00010722785 -330.30937 0 1125500 -330.30937 -330.30937 -9.4463481e-09 -4.2606491e-08 -1.2422423e-08 2.668987e-08 -330.30937 0 1125508 -330.30937 -330.30937 9.112457e-07 6.6262211e-07 7.4359664e-07 1.3275183e-06 -330.30937 0 Loop time of 0.55405 on 1 procs for 783 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.306349343 -330.309374615 -330.309374615 Force two-norm initial, final = 0.830802 2.06207e-09 Force max component initial, final = 0.756345 1.6452e-09 Final line search alpha, max atom move = 1 1.6452e-09 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45084 | 0.45084 | 0.45084 | 0.0 | 81.37 Neigh | 0.036143 | 0.036143 | 0.036143 | 0.0 | 6.52 Comm | 0.017478 | 0.017478 | 0.017478 | 0.0 | 3.15 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00064754 | 0.00064754 | 0.00064754 | 0.0 | 0.12 Other | | 0.04881 | | | 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: 14761 ave 14761 max 14761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14761 Ave neighs/atom = 127.25 Neighbor list builds = 112 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1125508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1125508 -330.35212 -330.35212 -227.74185 138.86696 -199.49913 -622.59339 -330.35212 0 1125600 -330.35536 -330.35536 11.128563 30.430113 5.7613576 -2.8057807 -330.35536 0 1125700 -330.3554 -330.3554 0.90360702 1.8678835 -1.5011148 2.3440523 -330.3554 0 1125800 -330.3554 -330.3554 0.034148734 0.051998278 0.029841698 0.020606227 -330.3554 0 1125900 -330.3554 -330.3554 -0.0001834753 0.00096097707 -0.0026661737 0.0011547707 -330.3554 0 1126000 -330.3554 -330.3554 -5.1125986e-05 -2.730406e-05 -4.5356369e-05 -8.0717531e-05 -330.3554 0 1126029 -330.3554 -330.3554 1.1955365e-06 6.3255931e-06 4.1802292e-06 -6.9192128e-06 -330.3554 0 Loop time of 0.36999 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 = -330.35211966 -330.3554007 -330.3554007 Force two-norm initial, final = 0.855818 3.00069e-08 Force max component initial, final = 0.771316 8.57361e-09 Final line search alpha, max atom move = 1 8.57361e-09 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29589 | 0.29589 | 0.29589 | 0.0 | 79.97 Neigh | 0.029654 | 0.029654 | 0.029654 | 0.0 | 8.01 Comm | 0.012013 | 0.012013 | 0.012013 | 0.0 | 3.25 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.03 Modify | 0.00042462 | 0.00042462 | 0.00042462 | 0.0 | 0.11 Other | | 0.03191 | | | 8.62 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: 14775 ave 14775 max 14775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14775 Ave neighs/atom = 127.371 Neighbor list builds = 89 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 : 1126029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1126029 -330.3915 -330.3915 -210.22262 143.06635 -209.80101 -563.93319 -330.3915 0 1126100 -330.39433 -330.39433 -8.2713141 -24.2381 -3.9196693 3.343827 -330.39433 0 1126200 -330.39438 -330.39438 0.40587362 0.19589852 1.8968623 -0.87514002 -330.39438 0 1126300 -330.39439 -330.39439 0.12046313 -1.4157148 0.21150472 1.5655994 -330.39439 0 1126400 -330.39439 -330.39439 0.51859007 0.5000476 0.5412794 0.5144432 -330.39439 0 1126500 -330.39439 -330.39439 -0.10230589 -0.21116479 -0.14680863 0.05105574 -330.39439 0 1126600 -330.39439 -330.39439 0.00030249895 0.0026087771 -0.00024819391 -0.0014530864 -330.39439 0 1126675 -330.39439 -330.39439 0.0010861723 0.001540081 -0.0038837063 0.0056021422 -330.39439 0 Loop time of 0.437766 on 1 procs for 646 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.391496211 -330.394386036 -330.394386036 Force two-norm initial, final = 0.791501 8.74079e-06 Force max component initial, final = 0.698513 6.94028e-06 Final line search alpha, max atom move = 1 6.94028e-06 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36314 | 0.36314 | 0.36314 | 0.0 | 82.95 Neigh | 0.021598 | 0.021598 | 0.021598 | 0.0 | 4.93 Comm | 0.013446 | 0.013446 | 0.013446 | 0.0 | 3.07 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.02 Modify | 0.00050521 | 0.00050521 | 0.00050521 | 0.0 | 0.12 Other | | 0.03898 | | | 8.91 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: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 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 : 1126675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1126675 -330.41684 -330.41684 -157.11261 141.5631 -203.64674 -409.2542 -330.41684 0 1126700 -330.41836 -330.41836 8.0002404 39.422309 -8.4725822 -6.9490053 -330.41836 0 1126800 -330.41858 -330.41858 1.89855 2.2160047 2.0859206 1.3937247 -330.41858 0 1126900 -330.41859 -330.41859 -0.19091149 0.22091307 0.16474349 -0.95839102 -330.41859 0 1127000 -330.41859 -330.41859 -0.23702769 -0.9805547 0.41788073 -0.14840909 -330.41859 0 1127100 -330.41859 -330.41859 -5.8147492e-05 0.00016418079 0.0002697304 -0.00060835367 -330.41859 0 1127200 -330.41859 -330.41859 1.4240776e-05 -6.8204304e-05 0.00011231773 -1.3910941e-06 -330.41859 0 1127300 -330.41859 -330.41859 1.4065768e-07 4.1081832e-08 4.7518106e-09 3.7613941e-07 -330.41859 0 1127331 -330.41859 -330.41859 -3.525072e-07 -9.3412106e-07 -8.1068952e-07 6.87289e-07 -330.41859 0 Loop time of 0.474605 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 = -330.416842665 -330.418589475 -330.418589475 Force two-norm initial, final = 0.611327 1.75966e-09 Force max component initial, final = 0.506832 1.15631e-09 Final line search alpha, max atom move = 1 1.15631e-09 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37953 | 0.37953 | 0.37953 | 0.0 | 79.97 Neigh | 0.037379 | 0.037379 | 0.037379 | 0.0 | 7.88 Comm | 0.015397 | 0.015397 | 0.015397 | 0.0 | 3.24 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.02 Modify | 0.00060463 | 0.00060463 | 0.00060463 | 0.0 | 0.13 Other | | 0.04158 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 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 : 1127331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127331 -330.4202 -330.4202 -52.133649 143.28082 -171.71225 -127.96951 -330.4202 0 1127400 -330.42056 -330.42056 -0.58059294 0.038879455 -0.17365345 -1.6070048 -330.42056 0 1127500 -330.42056 -330.42056 0.74971157 -1.3922277 0.47806021 3.1633022 -330.42056 0 1127600 -330.42057 -330.42057 0.5902494 0.56666087 0.60352845 0.60055888 -330.42057 0 1127700 -330.42057 -330.42057 0.14284758 -1.3359956 -0.10850885 1.8730472 -330.42057 0 1127800 -330.42057 -330.42057 -0.17427664 -0.33073349 0.20612147 -0.39821791 -330.42057 0 1127900 -330.42057 -330.42057 -0.008056765 0.020950962 -0.036308507 -0.0088127505 -330.42057 0 1128000 -330.42057 -330.42057 -0.0022033883 -0.0062740604 -8.2300006e-05 -0.00025380449 -330.42057 0 1128037 -330.42057 -330.42057 0.00017287697 0.0001739505 0.00016884641 0.00017583401 -330.42057 0 Loop time of 0.469894 on 1 procs for 706 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.420202059 -330.420566645 -330.420566645 Force two-norm initial, final = 0.325298 5.71559e-07 Force max component initial, final = 0.212624 2.17736e-07 Final line search alpha, max atom move = 1 2.17736e-07 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3967 | 0.3967 | 0.3967 | 0.0 | 84.42 Neigh | 0.015625 | 0.015625 | 0.015625 | 0.0 | 3.33 Comm | 0.014331 | 0.014331 | 0.014331 | 0.0 | 3.05 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.03 Modify | 0.00060296 | 0.00060296 | 0.00060296 | 0.0 | 0.13 Other | | 0.04249 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 1128037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1128037 -330.39506 -330.39506 158.78187 199.91026 -115.4591 391.89445 -330.39506 0 1128100 -330.39651 -330.39651 -9.7806833 -27.771722 3.600462 -5.1707897 -330.39651 0 1128200 -330.39653 -330.39653 -0.38266955 -5.34779 0.52867251 3.6711089 -330.39653 0 1128300 -330.39653 -330.39653 -0.42856071 -0.26033459 -0.44569278 -0.57965475 -330.39653 0 1128400 -330.39653 -330.39653 0.069679316 0.49047321 -0.17433053 -0.10710473 -330.39653 0 1128500 -330.39653 -330.39653 -0.0002205364 -0.00094066752 0.0027307491 -0.0024516907 -330.39653 0 1128600 -330.39653 -330.39653 1.9308945e-05 2.4064047e-05 1.0117334e-05 2.3745453e-05 -330.39653 0 1128700 -330.39653 -330.39653 -7.5871971e-08 -1.4376865e-06 1.2784204e-06 -6.8349834e-08 -330.39653 0 1128799 -330.39653 -330.39653 2.7640688e-09 -3.217756e-09 2.5372407e-09 8.9727219e-09 -330.39653 0 Loop time of 0.510888 on 1 procs for 762 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.395059953 -330.396530601 -330.396530601 Force two-norm initial, final = 0.582077 2.77428e-11 Force max component initial, final = 0.485241 1.11088e-11 Final line search alpha, max atom move = 1 1.11088e-11 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43631 | 0.43631 | 0.43631 | 0.0 | 85.40 Neigh | 0.010769 | 0.010769 | 0.010769 | 0.0 | 2.11 Comm | 0.015276 | 0.015276 | 0.015276 | 0.0 | 2.99 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.02 Modify | 0.00061727 | 0.00061727 | 0.00061727 | 0.0 | 0.12 Other | | 0.04781 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 1128799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1128799 -330.34068 -330.34068 359.19093 235.74984 -62.113622 903.93659 -330.34068 0 1128800 -330.34101 -330.34101 -294.89217 -334.38455 -496.54581 -53.746147 -330.34101 0 1128900 -330.34666 -330.34666 3.7332216 4.8991792 -5.3002551 11.600741 -330.34666 0 1129000 -330.34667 -330.34667 1.4215577 1.4804975 2.8889496 -0.10477404 -330.34667 0 1129100 -330.34668 -330.34668 3.5383006 2.3182818 0.97302776 7.3235924 -330.34668 0 1129200 -330.34668 -330.34668 0.88410433 0.65847468 0.97734854 1.0164898 -330.34668 0 1129300 -330.34668 -330.34668 0.85347838 0.13057513 0.68444092 1.7454191 -330.34668 0 1129400 -330.34668 -330.34668 0.36710913 0.093820241 0.42331961 0.58418755 -330.34668 0 1129500 -330.34668 -330.34668 0.37544953 0.26849268 0.10268675 0.75516915 -330.34668 0 1129600 -330.34668 -330.34668 0.38472015 0.42670877 0.19460181 0.53284987 -330.34668 0 1129700 -330.34668 -330.34668 0.023016029 -0.048837219 -0.0022129397 0.12009825 -330.34668 0 1129800 -330.34668 -330.34668 -0.02311869 -0.022605676 -0.05758565 0.010835257 -330.34668 0 1129900 -330.34668 -330.34668 0.0051477625 0.0046363216 0.005554319 0.005252647 -330.34668 0 1129957 -330.34668 -330.34668 -1.4548468e-06 2.0373612e-05 2.4362231e-05 -4.9100384e-05 -330.34668 0 Loop time of 0.804809 on 1 procs for 1158 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.340681388 -330.346679579 -330.346679579 Force two-norm initial, final = 1.20228 8.87713e-08 Force max component initial, final = 1.11939 6.07908e-08 Final line search alpha, max atom move = 1 6.07908e-08 Iterations, force evaluations = 1158 2316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6783 | 0.6783 | 0.6783 | 0.0 | 84.28 Neigh | 0.026159 | 0.026159 | 0.026159 | 0.0 | 3.25 Comm | 0.024711 | 0.024711 | 0.024711 | 0.0 | 3.07 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.02 Modify | 0.00098681 | 0.00098681 | 0.00098681 | 0.0 | 0.12 Other | | 0.07446 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 78 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1129957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129957 -330.26718 -330.26718 449.64536 190.41442 -15.965267 1174.4869 -330.26718 0 1130000 -330.27632 -330.27632 0.22176422 7.8044491 -2.8305146 -4.3086418 -330.27632 0 1130100 -330.27663 -330.27663 -0.51897711 -0.93474397 -1.9722157 1.3500284 -330.27663 0 1130200 -330.27664 -330.27664 -0.04697272 1.1326786 0.33526559 -1.6088623 -330.27664 0 1130300 -330.27664 -330.27664 -0.051911767 -0.17668578 0.013631522 0.0073189604 -330.27664 0 1130400 -330.27664 -330.27664 0.034411606 0.093646583 0.013984289 -0.0043960533 -330.27664 0 1130500 -330.27664 -330.27664 -0.0018072887 0.0052663601 -0.0022289507 -0.0084592756 -330.27664 0 1130600 -330.27664 -330.27664 -3.6235234e-05 -9.5415606e-06 -0.00061597693 0.00051681278 -330.27664 0 1130700 -330.27664 -330.27664 3.3681041e-10 -3.2569227e-06 -4.590031e-06 7.8479642e-06 -330.27664 0 1130800 -330.27664 -330.27664 -2.6078782e-08 -2.7051183e-08 -2.0189215e-08 -3.0995947e-08 -330.27664 0 1130831 -330.27664 -330.27664 2.5633111e-09 8.4153872e-09 3.5798362e-10 -1.0834375e-09 -330.27664 0 Loop time of 0.623972 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 = -330.267177153 -330.276641949 -330.276641949 Force two-norm initial, final = 1.53069 1.4579e-11 Force max component initial, final = 1.4548 1.04286e-11 Final line search alpha, max atom move = 1 1.04286e-11 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51467 | 0.51467 | 0.51467 | 0.0 | 82.48 Neigh | 0.031759 | 0.031759 | 0.031759 | 0.0 | 5.09 Comm | 0.019614 | 0.019614 | 0.019614 | 0.0 | 3.14 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.03 Modify | 0.00076389 | 0.00076389 | 0.00076389 | 0.0 | 0.12 Other | | 0.057 | | | 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: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 95 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 : 1130831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1130831 -330.18329 -330.18329 477.96092 118.47447 16.84454 1298.5638 -330.18329 0 1130900 -330.19432 -330.19432 4.6571365 7.5230173 2.5032863 3.9451058 -330.19432 0 1131000 -330.1944 -330.1944 -0.020514367 2.1048692 -2.8683626 0.70195024 -330.1944 0 1131100 -330.19441 -330.19441 0.11214227 0.10320185 0.13266583 0.10055914 -330.19441 0 1131200 -330.19441 -330.19441 0.00040426789 0.00032814208 0.00046187453 0.00042278706 -330.19441 0 1131288 -330.19441 -330.19441 4.0711478e-07 5.9261373e-07 4.5931827e-07 1.6941234e-07 -330.19441 0 Loop time of 0.340735 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 = -330.183286818 -330.194405831 -330.194405831 Force two-norm initial, final = 1.67854 1.07279e-09 Force max component initial, final = 1.60899 7.34686e-10 Final line search alpha, max atom move = 1 7.34686e-10 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26719 | 0.26719 | 0.26719 | 0.0 | 78.41 Neigh | 0.032228 | 0.032228 | 0.032228 | 0.0 | 9.46 Comm | 0.011286 | 0.011286 | 0.011286 | 0.0 | 3.31 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.00039315 | 0.00039315 | 0.00039315 | 0.0 | 0.12 Other | | 0.02957 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 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 : 1131288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1131288 -330.09585 -330.09585 471.66576 47.981153 35.329845 1331.6863 -330.09585 0 1131300 -330.10587 -330.10587 7.3500833 25.225324 -7.1095102 3.934436 -330.10587 0 1131400 -330.10715 -330.10715 12.731081 15.662253 6.2147559 16.316233 -330.10715 0 1131500 -330.10716 -330.10716 0.27410561 0.31736815 -0.93052979 1.4354785 -330.10716 0 1131600 -330.10716 -330.10716 0.2688719 1.149835 0.54545471 -0.88867397 -330.10716 0 1131700 -330.10717 -330.10717 0.76464512 0.61455745 1.0766138 0.60276406 -330.10717 0 1131800 -330.10717 -330.10717 -0.0099654741 -0.019001879 -0.069606161 0.058711618 -330.10717 0 1131900 -330.10717 -330.10717 -0.09697175 -0.20088128 -0.033007689 -0.057026279 -330.10717 0 1132000 -330.10717 -330.10717 -0.038394586 -0.043123964 -0.051203146 -0.020856648 -330.10717 0 1132100 -330.10717 -330.10717 3.1219289e-05 -3.7350354e-05 -0.00023588045 0.00036688867 -330.10717 0 1132164 -330.10717 -330.10717 -0.00034795537 -0.00071309839 -0.00013003088 -0.00020073683 -330.10717 0 Loop time of 0.621819 on 1 procs for 876 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.095853275 -330.107165149 -330.107165149 Force two-norm initial, final = 1.71542 9.50749e-07 Force max component initial, final = 1.65059 8.84389e-07 Final line search alpha, max atom move = 1 8.84389e-07 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51266 | 0.51266 | 0.51266 | 0.0 | 82.44 Neigh | 0.032122 | 0.032122 | 0.032122 | 0.0 | 5.17 Comm | 0.019581 | 0.019581 | 0.019581 | 0.0 | 3.15 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.03 Modify | 0.00069594 | 0.00069594 | 0.00069594 | 0.0 | 0.11 Other | | 0.0566 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 Neighbor list builds = 90 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1132164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132164 -330.01019 -330.01019 450.12554 -1.0065037 46.251833 1305.1313 -330.01019 0 1132200 -330.02034 -330.02034 -124.96762 -95.587415 -148.62511 -130.69035 -330.02034 0 1132300 -330.02072 -330.02072 -4.1697855 -2.3096122 -5.6829417 -4.5168024 -330.02072 0 1132400 -330.02073 -330.02073 0.57212728 0.60793239 0.44106275 0.66738671 -330.02073 0 1132500 -330.02073 -330.02073 0.39197931 0.54650922 0.1614718 0.46795692 -330.02073 0 1132600 -330.02073 -330.02073 -0.012055297 0.0033791905 -0.013100355 -0.026444728 -330.02073 0 1132700 -330.02073 -330.02073 0.015284618 0.016179398 0.010857456 0.018817 -330.02073 0 1132800 -330.02073 -330.02073 -3.2782283e-05 0.00044971883 -0.0013847216 0.00083665596 -330.02073 0 1132900 -330.02073 -330.02073 -5.4709344e-08 1.7443398e-06 -1.4748154e-06 -4.3365244e-07 -330.02073 0 1132991 -330.02073 -330.02073 -6.0166483e-09 3.7556468e-09 -1.041504e-08 -1.1390552e-08 -330.02073 0 Loop time of 0.596071 on 1 procs for 827 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.010192998 -330.020728209 -330.020728209 Force two-norm initial, final = 1.67935 2.50187e-11 Force max component initial, final = 1.61823 1.41202e-11 Final line search alpha, max atom move = 1 1.41202e-11 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48865 | 0.48865 | 0.48865 | 0.0 | 81.98 Neigh | 0.034058 | 0.034058 | 0.034058 | 0.0 | 5.71 Comm | 0.01874 | 0.01874 | 0.01874 | 0.0 | 3.14 Output | 0.00012946 | 0.00012946 | 0.00012946 | 0.0 | 0.02 Modify | 0.00069737 | 0.00069737 | 0.00069737 | 0.0 | 0.12 Other | | 0.0538 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 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 : 1132991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132991 -329.93051 -329.93051 421.16147 -23.116294 53.126278 1233.4744 -329.93051 0 1133000 -329.93755 -329.93755 -354.6253 -831.66483 57.90762 -290.1187 -329.93755 0 1133100 -329.93964 -329.93964 -5.9350936 -17.05577 -0.28254839 -0.46696233 -329.93964 0 1133200 -329.93967 -329.93967 -0.8392384 -0.90828274 0.058568388 -1.6680009 -329.93967 0 1133300 -329.93967 -329.93967 -1.5029318 0.071123338 -2.3678541 -2.2120647 -329.93967 0 1133400 -329.93967 -329.93967 0.041834949 0.10065137 0.050233666 -0.025380185 -329.93967 0 1133500 -329.93967 -329.93967 0.04746144 0.13752986 -0.30698818 0.31184263 -329.93967 0 1133600 -329.93967 -329.93967 0.013677492 0.018158856 0.017591531 0.0052820886 -329.93967 0 1133700 -329.93967 -329.93967 -0.07517422 -0.087927136 -0.058240208 -0.079355316 -329.93967 0 1133800 -329.93967 -329.93967 -1.8746248e-05 0.00025246564 -0.00021633808 -9.2366297e-05 -329.93967 0 1133900 -329.93967 -329.93967 -1.7416516e-07 -5.699469e-07 2.5324648e-07 -2.0579505e-07 -329.93967 0 1133957 -329.93967 -329.93967 1.7183734e-08 1.2575916e-08 3.117465e-08 7.8006364e-09 -329.93967 0 Loop time of 0.675177 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 = -329.930514213 -329.939667584 -329.939667584 Force two-norm initial, final = 1.58652 7.09068e-11 Force max component initial, final = 1.52991 3.86782e-11 Final line search alpha, max atom move = 1 3.86782e-11 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56129 | 0.56129 | 0.56129 | 0.0 | 83.13 Neigh | 0.03144 | 0.03144 | 0.03144 | 0.0 | 4.66 Comm | 0.020933 | 0.020933 | 0.020933 | 0.0 | 3.10 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.03 Modify | 0.00079012 | 0.00079012 | 0.00079012 | 0.0 | 0.12 Other | | 0.06054 | | | 8.97 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: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 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 : 1133957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1133957 -329.96454 -329.96454 -119.835 -41.823244 35.264794 -352.94654 -329.96454 0 1134000 -329.96532 -329.96532 -2.1321321 5.0146114 -4.4141799 -6.9968279 -329.96532 0 1134100 -329.96534 -329.96534 -0.00073286418 -0.028729122 0.017470356 0.0090601736 -329.96534 0 1134200 -329.96534 -329.96534 0.39660497 0.74790429 0.25521812 0.18669251 -329.96534 0 1134300 -329.96534 -329.96534 0.19760065 0.33659332 0.23409404 0.022114582 -329.96534 0 1134400 -329.96534 -329.96534 -0.0090960884 -0.16190988 0.19385047 -0.059228855 -329.96534 0 1134500 -329.96534 -329.96534 0.00026507146 0.00018584366 0.00094060152 -0.00033123079 -329.96534 0 1134600 -329.96534 -329.96534 6.7549353e-06 1.6529904e-05 5.7092252e-06 -1.9743233e-06 -329.96534 0 1134700 -329.96534 -329.96534 5.8986186e-07 1.1540853e-06 3.7152706e-06 -3.0997703e-06 -329.96534 0 1134800 -329.96534 -329.96534 -2.1686396e-09 1.5713483e-09 -3.4381924e-09 -4.6390747e-09 -329.96534 0 1134868 -329.96534 -329.96534 -3.5594512e-09 -3.7593494e-09 -4.2701132e-09 -2.6488911e-09 -329.96534 0 Loop time of 0.665301 on 1 procs for 911 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.964536251 -329.965341187 -329.965341187 Force two-norm initial, final = 0.457412 8.50724e-12 Force max component initial, final = 0.437916 5.29722e-12 Final line search alpha, max atom move = 1 5.29722e-12 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56514 | 0.56514 | 0.56514 | 0.0 | 84.95 Neigh | 0.015967 | 0.015967 | 0.015967 | 0.0 | 2.40 Comm | 0.019984 | 0.019984 | 0.019984 | 0.0 | 3.00 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00082493 | 0.00082493 | 0.00082493 | 0.0 | 0.12 Other | | 0.06322 | | | 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: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 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 : 1134868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134868 -329.88611 -329.88611 370.50393 -42.436369 52.927288 1101.0209 -329.88611 0 1134900 -329.89299 -329.89299 4.783092 21.924401 -1.3761116 -6.1990134 -329.89299 0 1135000 -329.8933 -329.8933 -5.3576707 -16.554448 0.97805381 -0.49661806 -329.8933 0 1135100 -329.89331 -329.89331 -0.82650352 0.21905819 -1.4901593 -1.2084094 -329.89331 0 1135200 -329.89331 -329.89331 -1.1605489 -1.8708023 -0.37170833 -1.2391361 -329.89331 0 1135300 -329.89331 -329.89331 -0.16710829 -0.42096417 0.059907233 -0.14026793 -329.89331 0 1135400 -329.89331 -329.89331 -0.28797938 -0.36389325 -0.21449443 -0.28555046 -329.89331 0 1135500 -329.89331 -329.89331 -0.30999829 -0.14736502 -0.41435452 -0.36827533 -329.89331 0 1135600 -329.89331 -329.89331 0.015123173 0.030466842 0.025536754 -0.010634077 -329.89331 0 1135700 -329.89331 -329.89331 -1.9977299e-05 6.0159585e-05 0.00037871721 -0.0004988087 -329.89331 0 1135800 -329.89331 -329.89331 -5.4902334e-08 -1.1549705e-07 -2.2327165e-07 1.740617e-07 -329.89331 0 1135888 -329.89331 -329.89331 5.180139e-09 3.1935074e-09 7.3890873e-09 4.9578221e-09 -329.89331 0 Loop time of 0.717304 on 1 procs for 1020 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.886107215 -329.893313453 -329.893313453 Force two-norm initial, final = 1.41651 2.17054e-11 Force max component initial, final = 1.36594 9.16949e-12 Final line search alpha, max atom move = 1 9.16949e-12 Iterations, force evaluations = 1020 2040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59545 | 0.59545 | 0.59545 | 0.0 | 83.01 Neigh | 0.033679 | 0.033679 | 0.033679 | 0.0 | 4.70 Comm | 0.022476 | 0.022476 | 0.022476 | 0.0 | 3.13 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.03 Modify | 0.00084782 | 0.00084782 | 0.00084782 | 0.0 | 0.12 Other | | 0.06467 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 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 : 1135888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1135888 -329.82551 -329.82551 320.33712 -50.073415 44.952013 966.13277 -329.82551 0 1135900 -329.83029 -329.83029 -15.846427 -15.190562 10.418272 -42.766989 -329.83029 0 1136000 -329.83094 -329.83094 4.6917459 3.4440798 4.7608548 5.8703031 -329.83094 0 1136100 -329.83095 -329.83095 -0.1809675 -0.38092001 0.042797648 -0.20478012 -329.83095 0 1136200 -329.83095 -329.83095 -0.112394 -0.060724982 -0.2700423 -0.0064147075 -329.83095 0 1136300 -329.83095 -329.83095 0.6442129 0.85463751 0.34775176 0.73024942 -329.83095 0 1136400 -329.83095 -329.83095 0.038896654 0.17119471 -0.028529099 -0.025975645 -329.83095 0 1136500 -329.83095 -329.83095 0.051941865 0.11973527 -0.070734286 0.10682461 -329.83095 0 1136600 -329.83095 -329.83095 0.032241917 0.02837662 0.035138157 0.033210975 -329.83095 0 1136700 -329.83095 -329.83095 6.1838875e-05 4.4116866e-05 6.8258565e-05 7.3141195e-05 -329.83095 0 1136800 -329.83095 -329.83095 -7.7395227e-09 -8.2494231e-08 2.0579918e-07 -1.4652351e-07 -329.83095 0 1136875 -329.83095 -329.83095 2.3067897e-09 1.303726e-09 6.5849376e-09 -9.6829443e-10 -329.83095 0 Loop time of 0.746817 on 1 procs for 987 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.825507936 -329.830953073 -329.830953073 Force two-norm initial, final = 1.2428 1.31459e-11 Force max component initial, final = 1.19896 8.17384e-12 Final line search alpha, max atom move = 1 8.17384e-12 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61503 | 0.61503 | 0.61503 | 0.0 | 82.35 Neigh | 0.037828 | 0.037828 | 0.037828 | 0.0 | 5.07 Comm | 0.023605 | 0.023605 | 0.023605 | 0.0 | 3.16 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.03 Modify | 0.00088406 | 0.00088406 | 0.00088406 | 0.0 | 0.12 Other | | 0.06928 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 100 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1136875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1136875 -329.77498 -329.77498 260.12125 -60.610706 32.642209 808.33226 -329.77498 0 1136900 -329.77849 -329.77849 -13.182474 -0.13814905 -19.820407 -19.588865 -329.77849 0 1137000 -329.77873 -329.77873 -4.2355743 -6.1745366 0.16372031 -6.6959067 -329.77873 0 1137100 -329.77874 -329.77874 0.40760448 0.61163167 -1.2062678 1.8174496 -329.77874 0 1137200 -329.77874 -329.77874 0.024153247 -0.049176252 0.13673386 -0.015097871 -329.77874 0 1137300 -329.77874 -329.77874 -0.00012939306 -0.0010914033 -0.0011270265 0.0018302505 -329.77874 0 1137385 -329.77874 -329.77874 -5.8803089e-05 -0.00010996637 -0.00015916096 9.2718057e-05 -329.77874 0 Loop time of 0.390771 on 1 procs for 510 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.774975272 -329.778740461 -329.778740461 Force two-norm initial, final = 1.04054 3.33352e-07 Force max component initial, final = 1.0034 1.9761e-07 Final line search alpha, max atom move = 1 1.9761e-07 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31081 | 0.31081 | 0.31081 | 0.0 | 79.54 Neigh | 0.031771 | 0.031771 | 0.031771 | 0.0 | 8.13 Comm | 0.012754 | 0.012754 | 0.012754 | 0.0 | 3.26 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.03 Modify | 0.00045586 | 0.00045586 | 0.00045586 | 0.0 | 0.12 Other | | 0.03487 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 88 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1137385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137385 -329.7342 -329.7342 201.97384 -58.371281 21.77558 642.51721 -329.7342 0 1137400 -329.73629 -329.73629 0.73607772 -8.9197758 39.053286 -27.925277 -329.73629 0 1137500 -329.73654 -329.73654 3.3143368 5.2019347 1.2946443 3.4464314 -329.73654 0 1137600 -329.73657 -329.73657 -0.022968088 -0.63403012 -0.36064667 0.92577253 -329.73657 0 1137700 -329.73657 -329.73657 -0.23063776 -0.51234056 0.11890696 -0.29847967 -329.73657 0 1137800 -329.73657 -329.73657 0.046724279 -0.11877243 0.11016034 0.14878494 -329.73657 0 1137900 -329.73657 -329.73657 0.012060346 0.072128013 0.027997741 -0.063944715 -329.73657 0 1138000 -329.73657 -329.73657 0.028285098 0.024944957 0.063506085 -0.0035957498 -329.73657 0 1138100 -329.73657 -329.73657 -0.00053918235 0.022175612 0.033251702 -0.057044861 -329.73657 0 1138200 -329.73657 -329.73657 0.0002268349 0.0034186406 -0.0051115263 0.0023733904 -329.73657 0 1138300 -329.73657 -329.73657 2.6901774e-05 -0.00013851936 0.00030034384 -8.1119157e-05 -329.73657 0 1138400 -329.73657 -329.73657 6.4605743e-06 -6.7954407e-06 -1.0054283e-05 3.6231447e-05 -329.73657 0 1138500 -329.73657 -329.73657 2.7712735e-08 3.7443818e-07 2.3056724e-07 -5.2186721e-07 -329.73657 0 1138587 -329.73657 -329.73657 1.3688673e-08 4.203113e-09 1.9127278e-08 1.7735627e-08 -329.73657 0 Loop time of 0.858513 on 1 procs for 1202 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.734200834 -329.736569421 -329.736569421 Force two-norm initial, final = 0.827762 3.31334e-11 Force max component initial, final = 0.797747 2.37522e-11 Final line search alpha, max atom move = 1 2.37522e-11 Iterations, force evaluations = 1202 2404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72619 | 0.72619 | 0.72619 | 0.0 | 84.59 Neigh | 0.024737 | 0.024737 | 0.024737 | 0.0 | 2.88 Comm | 0.025902 | 0.025902 | 0.025902 | 0.0 | 3.02 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.02 Modify | 0.0011048 | 0.0011048 | 0.0011048 | 0.0 | 0.13 Other | | 0.08038 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14672 ave 14672 max 14672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14672 Ave neighs/atom = 126.483 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 : 1138587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1138587 -329.7032 -329.7032 152.38663 -34.61226 14.14499 477.62717 -329.7032 0 1138600 -329.70436 -329.70436 -19.69231 -29.878435 -27.839223 -1.3592707 -329.70436 0 1138700 -329.70452 -329.70452 -1.1875468 -1.6439525 -1.2738888 -0.64479906 -329.70452 0 1138800 -329.70452 -329.70452 0.38728151 0.37245615 0.95717786 -0.16778946 -329.70452 0 1138900 -329.70452 -329.70452 0.14431321 0.39988388 0.074106804 -0.041051056 -329.70452 0 1139000 -329.70452 -329.70452 -0.0017290005 -0.0012623068 -0.0071924868 0.0032677919 -329.70452 0 1139079 -329.70452 -329.70452 -0.00015029629 -0.0029678937 0.0019285635 0.00058844131 -329.70452 0 Loop time of 0.358383 on 1 procs for 492 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 = -329.703204325 -329.704520255 -329.704520255 Force two-norm initial, final = 0.614444 4.51006e-06 Force max component initial, final = 0.593123 3.68625e-06 Final line search alpha, max atom move = 1 3.68625e-06 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29117 | 0.29117 | 0.29117 | 0.0 | 81.25 Neigh | 0.023974 | 0.023974 | 0.023974 | 0.0 | 6.69 Comm | 0.011357 | 0.011357 | 0.011357 | 0.0 | 3.17 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.00042105 | 0.00042105 | 0.00042105 | 0.0 | 0.12 Other | | 0.03138 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14668 ave 14668 max 14668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14668 Ave neighs/atom = 126.448 Neighbor list builds = 71 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1139079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1139079 -329.68254 -329.68254 107.06529 -1.2549623 8.610755 313.84006 -329.68254 0 1139100 -329.68309 -329.68309 4.1559159 1.9958041 3.0959446 7.3759988 -329.68309 0 1139200 -329.68312 -329.68312 0.19688579 0.22997015 0.032546859 0.32814036 -329.68312 0 1139300 -329.68312 -329.68312 0.018263359 0.0047658838 -0.031599765 0.081623959 -329.68312 0 1139400 -329.68312 -329.68312 0.047324021 0.078047047 0.16491835 -0.10099333 -329.68312 0 1139500 -329.68312 -329.68312 6.8780273e-05 0.00068918773 -0.0011113294 0.00062848249 -329.68312 0 1139600 -329.68312 -329.68312 6.1895999e-07 -1.6609941e-05 8.6703988e-06 9.7964218e-06 -329.68312 0 1139674 -329.68312 -329.68312 1.8452716e-07 1.9601509e-07 2.2721906e-07 1.3034732e-07 -329.68312 0 Loop time of 0.425072 on 1 procs for 595 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.682543235 -329.68312397 -329.68312397 Force two-norm initial, final = 0.402943 4.06766e-10 Force max component initial, final = 0.389782 2.82231e-10 Final line search alpha, max atom move = 1 2.82231e-10 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35662 | 0.35662 | 0.35662 | 0.0 | 83.90 Neigh | 0.015878 | 0.015878 | 0.015878 | 0.0 | 3.74 Comm | 0.012956 | 0.012956 | 0.012956 | 0.0 | 3.05 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.03 Modify | 0.00053477 | 0.00053477 | 0.00053477 | 0.0 | 0.13 Other | | 0.03898 | | | 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: 14659 ave 14659 max 14659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14659 Ave neighs/atom = 126.371 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 : 1139674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1139674 -329.67293 -329.67293 53.790971 12.396589 3.6405922 145.33573 -329.67293 0 1139700 -329.67306 -329.67306 8.9033551 13.19699 4.4404269 9.0726485 -329.67306 0 1139800 -329.67307 -329.67307 0.4819586 0.49999332 0.33355412 0.61232835 -329.67307 0 1139900 -329.67307 -329.67307 0.42748968 0.40772005 0.13595953 0.73878946 -329.67307 0 1140000 -329.67307 -329.67307 0.30787131 0.25489825 0.31405645 0.35465924 -329.67307 0 1140100 -329.67307 -329.67307 0.48884348 0.49717989 0.48210266 0.48724789 -329.67307 0 1140200 -329.67307 -329.67307 -0.013143491 0.035093513 0.048054193 -0.12257818 -329.67307 0 1140300 -329.67307 -329.67307 -0.00027930647 0.0029478379 -0.0017362282 -0.0020495291 -329.67307 0 1140350 -329.67307 -329.67307 -0.0015977338 -0.0086361607 0.0012318231 0.0026111362 -329.67307 0 Loop time of 0.467148 on 1 procs for 676 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.67293304 -329.673070699 -329.673070699 Force two-norm initial, final = 0.187791 1.31904e-05 Force max component initial, final = 0.180521 1.07273e-05 Final line search alpha, max atom move = 1 1.07273e-05 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39894 | 0.39894 | 0.39894 | 0.0 | 85.40 Neigh | 0.010379 | 0.010379 | 0.010379 | 0.0 | 2.22 Comm | 0.013844 | 0.013844 | 0.013844 | 0.0 | 2.96 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.03 Modify | 0.00056648 | 0.00056648 | 0.00056648 | 0.0 | 0.12 Other | | 0.04329 | | | 9.27 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: 14666 ave 14666 max 14666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14666 Ave neighs/atom = 126.431 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 : 1140350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1140350 -329.67471 -329.67471 -10.153321 -1.9483423 -1.1922534 -27.319366 -329.67471 0 1140400 -329.67473 -329.67473 0.04070292 0.031315743 -0.052506341 0.14329936 -329.67473 0 1140500 -329.67473 -329.67473 0.42936272 0.76586287 -0.16811686 0.69034217 -329.67473 0 1140600 -329.67473 -329.67473 0.50476359 0.75126595 0.19734857 0.56567626 -329.67473 0 1140700 -329.67473 -329.67473 0.45036561 0.65606226 0.42089933 0.27413524 -329.67473 0 1140800 -329.67473 -329.67473 0.00068627492 0.0070747017 0.0010741551 -0.006090032 -329.67473 0 1140900 -329.67473 -329.67473 -0.00071836837 0.012394986 -0.0068132144 -0.007736877 -329.67473 0 1141000 -329.67473 -329.67473 0.0012359785 0.0013438558 0.001189159 0.0011749207 -329.67473 0 1141100 -329.67473 -329.67473 9.8564586e-06 1.0050445e-05 9.746583e-06 9.7723475e-06 -329.67473 0 Loop time of 0.503881 on 1 procs for 750 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.674712953 -329.674731015 -329.674731015 Force two-norm initial, final = 0.0383603 4.03012e-08 Force max component initial, final = 0.0339349 1.24841e-08 Final line search alpha, max atom move = 1 1.24841e-08 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43738 | 0.43738 | 0.43738 | 0.0 | 86.80 Neigh | 0.004498 | 0.004498 | 0.004498 | 0.0 | 0.89 Comm | 0.014692 | 0.014692 | 0.014692 | 0.0 | 2.92 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00062752 | 0.00062752 | 0.00062752 | 0.0 | 0.12 Other | | 0.04657 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 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 : 1141100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1141100 -329.68778 -329.68778 -69.49254 -10.876769 -5.5017577 -192.09909 -329.68778 0 1141200 -329.68801 -329.68801 -1.0449111 -2.9681068 -0.52186891 0.35524243 -329.68801 0 1141300 -329.68801 -329.68801 -0.33550148 -0.57411526 -0.66959207 0.2372029 -329.68801 0 1141400 -329.68801 -329.68801 -0.21632221 -0.24066758 -0.11655438 -0.29174469 -329.68801 0 1141500 -329.68801 -329.68801 -0.029281303 0.19016216 -0.080192607 -0.19781346 -329.68801 0 1141600 -329.68801 -329.68801 -0.029819242 -0.078492185 0.092188955 -0.1031545 -329.68801 0 1141700 -329.68801 -329.68801 -0.011797789 -0.019671345 0.12241491 -0.13813693 -329.68801 0 1141800 -329.68801 -329.68801 0.00030673051 -0.0068757544 0.041321434 -0.033525488 -329.68801 0 1141900 -329.68801 -329.68801 -8.0430092e-05 -0.00094596953 0.00061037436 9.4304897e-05 -329.68801 0 1142000 -329.68801 -329.68801 -1.7235519e-06 -0.0001115933 7.0133577e-05 3.6289069e-05 -329.68801 0 1142100 -329.68801 -329.68801 3.4977328e-07 6.1159181e-06 -1.0888484e-06 -3.9777498e-06 -329.68801 0 1142200 -329.68801 -329.68801 -2.3977324e-08 1.1613306e-07 -2.798365e-08 -1.6008138e-07 -329.68801 0 1142273 -329.68801 -329.68801 5.0746162e-09 3.2838504e-10 1.2029392e-08 2.8660716e-09 -329.68801 0 Loop time of 0.812759 on 1 procs for 1173 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.687778138 -329.688014189 -329.688014189 Force two-norm initial, final = 0.247344 3.02313e-11 Force max component initial, final = 0.238615 1.49411e-11 Final line search alpha, max atom move = 1 1.49411e-11 Iterations, force evaluations = 1173 2346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70064 | 0.70064 | 0.70064 | 0.0 | 86.21 Neigh | 0.010429 | 0.010429 | 0.010429 | 0.0 | 1.28 Comm | 0.023815 | 0.023815 | 0.023815 | 0.0 | 2.93 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.03 Modify | 0.00097752 | 0.00097752 | 0.00097752 | 0.0 | 0.12 Other | | 0.07669 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 1142273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142273 -329.71165 -329.71165 -113.79918 9.3596808 -9.1529908 -341.60422 -329.71165 0 1142300 -329.71235 -329.71235 -6.6607162 -13.382928 4.6546421 -11.253862 -329.71235 0 1142400 -329.71238 -329.71238 0.61333918 0.71721267 0.54239426 0.58041063 -329.71238 0 1142500 -329.71238 -329.71238 -0.19058052 -0.032505559 -0.10652176 -0.43271423 -329.71238 0 1142600 -329.71238 -329.71238 -0.065360126 -0.38206024 0.18129819 0.0046816722 -329.71238 0 1142700 -329.71238 -329.71238 -0.012481474 0.010253185 -0.075078794 0.027381189 -329.71238 0 1142800 -329.71238 -329.71238 -0.0047165056 -0.0072431677 -0.0065126626 -0.00039368641 -329.71238 0 1142900 -329.71238 -329.71238 -0.0010804575 -0.0042870103 -0.00017354377 0.0012191816 -329.71238 0 1143000 -329.71238 -329.71238 1.1992124e-06 0.00027274697 0.00030585803 -0.00057500737 -329.71238 0 1143044 -329.71238 -329.71238 4.67084e-05 -7.0208379e-06 9.8807736e-05 4.8338303e-05 -329.71238 0 Loop time of 0.566763 on 1 procs for 771 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.711649704 -329.712384845 -329.712384845 Force two-norm initial, final = 0.438859 1.54688e-07 Force max component initial, final = 0.424294 1.22712e-07 Final line search alpha, max atom move = 1 1.22712e-07 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4735 | 0.4735 | 0.4735 | 0.0 | 83.54 Neigh | 0.022856 | 0.022856 | 0.022856 | 0.0 | 4.03 Comm | 0.017285 | 0.017285 | 0.017285 | 0.0 | 3.05 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.03 Modify | 0.00069094 | 0.00069094 | 0.00069094 | 0.0 | 0.12 Other | | 0.05227 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 1143044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1143044 -329.74566 -329.74566 -151.86166 39.778288 -13.136066 -482.22719 -329.74566 0 1143100 -329.74712 -329.74712 -2.0420915 -5.5346116 -2.9714464 2.3797835 -329.74712 0 1143200 -329.74715 -329.74715 -0.83695823 -1.0924496 -1.2905401 -0.12788494 -329.74715 0 1143300 -329.74715 -329.74715 -0.93175949 -1.4186776 -0.079097456 -1.2975034 -329.74715 0 1143400 -329.74715 -329.74715 1.0857006 0.19364132 1.3561515 1.7073089 -329.74715 0 1143500 -329.74715 -329.74715 0.012401243 -0.018747894 0.06021969 -0.0042680668 -329.74715 0 1143600 -329.74715 -329.74715 0.033742789 0.042075739 0.031691383 0.027461246 -329.74715 0 1143700 -329.74715 -329.74715 0.0026590865 -0.010123922 0.0041838853 0.013917296 -329.74715 0 1143800 -329.74715 -329.74715 0.0036105338 0.02964748 -0.012261147 -0.0065547318 -329.74715 0 1143900 -329.74715 -329.74715 1.1970268e-06 -5.239731e-07 8.8645462e-07 3.228599e-06 -329.74715 0 1144000 -329.74715 -329.74715 -1.0116897e-08 -2.8413526e-09 -1.2099007e-08 -1.5410331e-08 -329.74715 0 1144052 -329.74715 -329.74715 -1.0203688e-08 -1.6925929e-08 -8.2389328e-09 -5.4462009e-09 -329.74715 0 Loop time of 0.720967 on 1 procs for 1008 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.745658495 -329.747147602 -329.747147602 Force two-norm initial, final = 0.621084 2.71581e-11 Force max component initial, final = 0.598895 2.10166e-11 Final line search alpha, max atom move = 1 2.10166e-11 Iterations, force evaluations = 1008 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61025 | 0.61025 | 0.61025 | 0.0 | 84.64 Neigh | 0.022426 | 0.022426 | 0.022426 | 0.0 | 3.11 Comm | 0.02141 | 0.02141 | 0.02141 | 0.0 | 2.97 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.02 Modify | 0.00090933 | 0.00090933 | 0.00090933 | 0.0 | 0.13 Other | | 0.06582 | | | 9.13 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: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 1144052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1144052 -329.78947 -329.78947 -196.30004 53.444499 -19.439759 -622.90486 -329.78947 0 1144100 -329.79196 -329.79196 -1.4376824 6.4905791 -7.1746767 -3.6289496 -329.79196 0 1144200 -329.79201 -329.79201 -0.37981729 -1.4652092 1.1500748 -0.82431748 -329.79201 0 1144300 -329.79201 -329.79201 -0.58106236 2.8251224 -2.4039939 -2.1643155 -329.79201 0 1144400 -329.79201 -329.79201 0.050306878 0.03626796 0.034154737 0.080497936 -329.79201 0 1144449 -329.79201 -329.79201 -0.0023937763 -0.0041314829 -0.0037588396 0.00070899344 -329.79201 0 Loop time of 0.373121 on 1 procs for 397 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 = -329.789474259 -329.792013032 -329.792013032 Force two-norm initial, final = 0.802289 1.76873e-05 Force max component initial, final = 0.773499 5.12888e-06 Final line search alpha, max atom move = 1 5.12888e-06 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31013 | 0.31013 | 0.31013 | 0.0 | 83.12 Neigh | 0.024041 | 0.024041 | 0.024041 | 0.0 | 6.44 Comm | 0.010106 | 0.010106 | 0.010106 | 0.0 | 2.71 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00036478 | 0.00036478 | 0.00036478 | 0.0 | 0.10 Other | | 0.0284 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1144449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1144449 -329.84338 -329.84338 -249.44147 45.329782 -29.241853 -764.41234 -329.84338 0 1144500 -329.84717 -329.84717 18.068684 36.373 -24.699724 42.532775 -329.84717 0 1144600 -329.84729 -329.84729 -1.5429446 -1.302996 -1.746099 -1.5797388 -329.84729 0 1144700 -329.84729 -329.84729 -0.011811646 -0.055216473 -0.089587968 0.1093695 -329.84729 0 1144800 -329.84729 -329.84729 -0.043147012 -0.055496729 -0.037476555 -0.036467754 -329.84729 0 1144900 -329.84729 -329.84729 0.0013298531 0.0013453586 0.0011791471 0.0014650536 -329.84729 0 1144976 -329.84729 -329.84729 5.9904603e-07 -7.1238995e-07 -3.3289277e-06 5.8384558e-06 -329.84729 0 Loop time of 0.393532 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 = -329.843376465 -329.847291175 -329.847291175 Force two-norm initial, final = 0.982652 1.04172e-08 Force max component initial, final = 0.949044 7.24944e-09 Final line search alpha, max atom move = 1 7.24944e-09 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31793 | 0.31793 | 0.31793 | 0.0 | 80.79 Neigh | 0.028028 | 0.028028 | 0.028028 | 0.0 | 7.12 Comm | 0.012677 | 0.012677 | 0.012677 | 0.0 | 3.22 Output | 0.00010347 | 0.00010347 | 0.00010347 | 0.0 | 0.03 Modify | 0.00044322 | 0.00044322 | 0.00044322 | 0.0 | 0.11 Other | | 0.03435 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 76 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1144976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1144976 -329.90793 -329.90793 -302.43888 29.179181 -40.277289 -896.21853 -329.90793 0 1145000 -329.91305 -329.91305 -48.374026 -22.23761 -7.2768597 -115.60761 -329.91305 0 1145100 -329.91344 -329.91344 6.6347354 14.092776 -0.081085726 5.8925162 -329.91344 0 1145200 -329.91345 -329.91345 0.31893094 0.76190522 1.4129381 -1.2180505 -329.91345 0 1145300 -329.91345 -329.91345 -0.084181303 -0.20390567 -0.202905 0.15426675 -329.91345 0 1145400 -329.91345 -329.91345 0.0015113299 0.013412766 -0.03256778 0.023689004 -329.91345 0 1145484 -329.91345 -329.91345 0.011503055 0.013569006 0.01617672 0.0047634394 -329.91345 0 Loop time of 0.376731 on 1 procs for 508 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.907925703 -329.913450851 -329.913450851 Force two-norm initial, final = 1.1509 3.52302e-05 Force max component initial, final = 1.11242 2.00736e-05 Final line search alpha, max atom move = 1 2.00736e-05 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30076 | 0.30076 | 0.30076 | 0.0 | 79.84 Neigh | 0.030945 | 0.030945 | 0.030945 | 0.0 | 8.21 Comm | 0.012141 | 0.012141 | 0.012141 | 0.0 | 3.22 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.0004046 | 0.0004046 | 0.0004046 | 0.0 | 0.11 Other | | 0.03238 | | | 8.60 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: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 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 : 1145484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145484 -329.98293 -329.98293 -340.55522 22.573991 -46.737928 -997.50173 -329.98293 0 1145500 -329.98923 -329.98923 22.534167 8.1476053 13.482343 45.972554 -329.98923 0 1145600 -329.98998 -329.98998 -21.186152 -17.072383 -19.852226 -26.633848 -329.98998 0 1145700 -329.99001 -329.99001 -1.067893 -0.41613001 -0.041560688 -2.7459883 -329.99001 0 1145800 -329.99001 -329.99001 0.28211545 1.7061725 -1.1811782 0.32135197 -329.99001 0 1145900 -329.99001 -329.99001 0.018553441 0.0023077639 0.015308158 0.0380444 -329.99001 0 1146000 -329.99001 -329.99001 -0.0028716688 0.0043522744 -0.016018322 0.0030510409 -329.99001 0 1146100 -329.99001 -329.99001 -0.0023352694 -0.0027067757 -0.0053055605 0.0010065279 -329.99001 0 1146200 -329.99001 -329.99001 4.5056556e-06 -0.00023905556 0.00023479361 1.7778917e-05 -329.99001 0 1146300 -329.99001 -329.99001 2.8243214e-09 6.2215037e-09 -3.5427174e-09 5.794178e-09 -329.99001 0 1146322 -329.99001 -329.99001 8.0796519e-09 1.3278948e-08 1.133819e-08 -3.7818244e-10 -329.99001 0 Loop time of 0.590059 on 1 procs for 838 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.982927731 -329.990012602 -329.990012602 Force two-norm initial, final = 1.28132 3.63353e-11 Force max component initial, final = 1.23778 1.64695e-11 Final line search alpha, max atom move = 1 1.64695e-11 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48182 | 0.48182 | 0.48182 | 0.0 | 81.66 Neigh | 0.038221 | 0.038221 | 0.038221 | 0.0 | 6.48 Comm | 0.018342 | 0.018342 | 0.018342 | 0.0 | 3.11 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.03 Modify | 0.00068521 | 0.00068521 | 0.00068521 | 0.0 | 0.12 Other | | 0.05084 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1146322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1146322 -330.06621 -330.06621 -358.01997 23.447667 -46.297767 -1051.2098 -330.06621 0 1146400 -330.07438 -330.07438 -21.799886 -2.4413242 -31.240317 -31.718018 -330.07438 0 1146500 -330.07447 -330.07447 2.64103 4.4730873 2.1374588 1.312544 -330.07447 0 1146600 -330.07447 -330.07447 -0.30675791 -0.66381102 1.2047738 -1.4612365 -330.07447 0 1146700 -330.07447 -330.07447 -0.047833111 -0.051181576 -0.020088708 -0.07222905 -330.07447 0 1146800 -330.07447 -330.07447 0.00068860639 -0.0031293752 -0.00042751653 0.0056227109 -330.07447 0 1146900 -330.07447 -330.07447 -4.7509069e-05 0.0024451125 -0.0031840911 0.00059645139 -330.07447 0 1147000 -330.07447 -330.07447 -9.5885604e-07 -2.5051841e-05 1.3723676e-05 8.4515969e-06 -330.07447 0 1147100 -330.07447 -330.07447 -6.004012e-08 1.5381014e-08 1.162038e-07 -3.1170517e-07 -330.07447 0 1147135 -330.07447 -330.07447 9.2643951e-09 1.8800557e-09 1.7624187e-08 8.2889424e-09 -330.07447 0 Loop time of 0.602619 on 1 procs for 813 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.06620762 -330.074467805 -330.074467805 Force two-norm initial, final = 1.35179 2.54593e-11 Force max component initial, final = 1.30402 2.18561e-11 Final line search alpha, max atom move = 1 2.18561e-11 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47889 | 0.47889 | 0.47889 | 0.0 | 79.47 Neigh | 0.052195 | 0.052195 | 0.052195 | 0.0 | 8.66 Comm | 0.019415 | 0.019415 | 0.019415 | 0.0 | 3.22 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.02 Modify | 0.0006721 | 0.0006721 | 0.0006721 | 0.0 | 0.11 Other | | 0.0513 | | | 8.51 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: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 144 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 : 1147135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147135 -330.15342 -330.15342 -362.0409 10.873185 -42.209178 -1054.7867 -330.15342 0 1147200 -330.16213 -330.16213 -21.638751 -14.061376 -4.0476858 -46.807193 -330.16213 0 1147300 -330.16228 -330.16228 -5.4120085 -1.3097535 -9.8031402 -5.1231318 -330.16228 0 1147400 -330.16228 -330.16228 -0.14802308 -0.88217039 0.2984662 0.13963496 -330.16228 0 1147500 -330.16228 -330.16228 0.021046782 0.41171518 -0.41921499 0.070640156 -330.16228 0 1147600 -330.16228 -330.16228 0.0063088088 0.011419412 0.003505677 0.0040013372 -330.16228 0 1147675 -330.16228 -330.16228 -0.012859174 0.005514118 -0.03689907 -0.0071925684 -330.16228 0 Loop time of 0.41563 on 1 procs for 540 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.153415203 -330.162284127 -330.162284127 Force two-norm initial, final = 1.35835 7.56917e-05 Force max component initial, final = 1.30803 4.57449e-05 Final line search alpha, max atom move = 1 4.57449e-05 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32814 | 0.32814 | 0.32814 | 0.0 | 78.95 Neigh | 0.037739 | 0.037739 | 0.037739 | 0.0 | 9.08 Comm | 0.013422 | 0.013422 | 0.013422 | 0.0 | 3.23 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00045466 | 0.00045466 | 0.00045466 | 0.0 | 0.11 Other | | 0.03579 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14737 ave 14737 max 14737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14737 Ave neighs/atom = 127.043 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 : 1147675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147675 -330.2388 -330.2388 -356.32671 -25.166604 -35.591055 -1008.2225 -330.2388 0 1147700 -330.24708 -330.24708 -112.01778 -174.67026 -19.146113 -142.23697 -330.24708 0 1147800 -330.24754 -330.24754 -1.7775431 2.1963559 -2.6391761 -4.8898092 -330.24754 0 1147900 -330.24754 -330.24754 -0.4912939 0.34965136 -0.1431887 -1.6803444 -330.24754 0 1148000 -330.24754 -330.24754 -0.073148885 0.12369997 -0.23290181 -0.11024482 -330.24754 0 1148100 -330.24754 -330.24754 -0.43201141 -0.544679 -0.25122531 -0.50012992 -330.24754 0 1148200 -330.24754 -330.24754 -0.015736396 -0.010523503 -0.012257339 -0.024428348 -330.24754 0 1148300 -330.24754 -330.24754 0.0001240921 0.011440249 -0.030433105 0.019365132 -330.24754 0 1148400 -330.24754 -330.24754 0.0046184651 0.025202169 -0.017881208 0.0065344349 -330.24754 0 1148500 -330.24754 -330.24754 -9.7367735e-06 -7.0198021e-05 6.1637291e-05 -2.064959e-05 -330.24754 0 1148600 -330.24754 -330.24754 -1.7320756e-07 -1.7950234e-07 -2.9884874e-07 -4.1271605e-08 -330.24754 0 1148700 -330.24754 -330.24754 2.2231591e-07 2.8625931e-07 1.9788268e-07 1.8280573e-07 -330.24754 0 1148744 -330.24754 -330.24754 3.5015353e-09 1.5046176e-09 3.0734774e-09 5.9265109e-09 -330.24754 0 Loop time of 0.816923 on 1 procs for 1069 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.23880008 -330.247544641 -330.247544641 Force two-norm initial, final = 1.30085 1.17335e-11 Force max component initial, final = 1.2499 7.34883e-12 Final line search alpha, max atom move = 1 7.34883e-12 Iterations, force evaluations = 1069 2138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67168 | 0.67168 | 0.67168 | 0.0 | 82.22 Neigh | 0.045803 | 0.045803 | 0.045803 | 0.0 | 5.61 Comm | 0.025255 | 0.025255 | 0.025255 | 0.0 | 3.09 Output | 0.00019956 | 0.00019956 | 0.00019956 | 0.0 | 0.02 Modify | 0.00093317 | 0.00093317 | 0.00093317 | 0.0 | 0.11 Other | | 0.07305 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 125 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 : 1148744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1148744 -330.31566 -330.31566 -330.9481 -73.917311 -21.700514 -897.22648 -330.31566 0 1148800 -330.32306 -330.32306 57.514535 19.309316 140.54928 12.685012 -330.32306 0 1148900 -330.32324 -330.32324 0.0011925283 0.12766808 0.17255969 -0.29665018 -330.32324 0 1149000 -330.32325 -330.32325 -0.94036887 -1.2863364 -0.71198711 -0.82278312 -330.32325 0 1149100 -330.32325 -330.32325 0.020080915 -0.033267213 0.5645404 -0.47103044 -330.32325 0 1149200 -330.32325 -330.32325 -0.019294353 -0.072537794 -0.0042643345 0.018919069 -330.32325 0 1149300 -330.32325 -330.32325 0.0029390296 0.0019842585 0.0037650492 0.0030677813 -330.32325 0 1149400 -330.32325 -330.32325 2.5369375e-06 -1.9873572e-06 2.2125833e-05 -1.2527663e-05 -330.32325 0 1149500 -330.32325 -330.32325 -9.1825206e-07 -8.1849624e-07 -1.0049736e-06 -9.3128628e-07 -330.32325 0 1149536 -330.32325 -330.32325 -2.0816573e-08 -4.7003437e-08 -4.2654256e-08 2.7207975e-08 -330.32325 0 Loop time of 0.590435 on 1 procs for 792 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.315662204 -330.323245701 -330.323245701 Force two-norm initial, final = 1.16241 8.63132e-11 Force max component initial, final = 1.11195 5.82244e-11 Final line search alpha, max atom move = 1 5.82244e-11 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48932 | 0.48932 | 0.48932 | 0.0 | 82.87 Neigh | 0.028574 | 0.028574 | 0.028574 | 0.0 | 4.84 Comm | 0.018135 | 0.018135 | 0.018135 | 0.0 | 3.07 Output | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.02 Modify | 0.00069451 | 0.00069451 | 0.00069451 | 0.0 | 0.12 Other | | 0.05357 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14769 ave 14769 max 14769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14769 Ave neighs/atom = 127.319 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 : 1149536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149536 -330.37645 -330.37645 -264.83627 -111.38058 6.787746 -689.91598 -330.37645 0 1149600 -330.38145 -330.38145 45.044607 21.327506 77.077315 36.728998 -330.38145 0 1149700 -330.38154 -330.38154 -0.74773049 -0.71797793 -1.5738479 0.048634395 -330.38154 0 1149800 -330.38154 -330.38154 0.28210308 0.32144314 0.33800477 0.18686133 -330.38154 0 1149900 -330.38154 -330.38154 -0.001645087 -0.015417843 0.0073995631 0.0030830185 -330.38154 0 1150000 -330.38154 -330.38154 4.7482928e-06 1.4033514e-06 3.7969511e-06 9.044576e-06 -330.38154 0 1150100 -330.38154 -330.38154 9.070824e-09 9.110522e-09 -5.9749824e-08 7.7851774e-08 -330.38154 0 1150162 -330.38154 -330.38154 -4.8731713e-09 3.8903758e-09 -7.6853398e-09 -1.082455e-08 -330.38154 0 Loop time of 0.472608 on 1 procs for 626 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.376450843 -330.381543967 -330.381543967 Force two-norm initial, final = 0.902959 3.16321e-11 Force max component initial, final = 0.854785 1.34138e-11 Final line search alpha, max atom move = 1 1.34138e-11 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38237 | 0.38237 | 0.38237 | 0.0 | 80.91 Neigh | 0.032818 | 0.032818 | 0.032818 | 0.0 | 6.94 Comm | 0.014953 | 0.014953 | 0.014953 | 0.0 | 3.16 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.0005455 | 0.0005455 | 0.0005455 | 0.0 | 0.12 Other | | 0.04182 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 82 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 : 1150162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150162 -330.41399 -330.41399 -143.35693 -115.46697 50.788649 -365.39247 -330.41399 0 1150200 -330.41565 -330.41565 14.633661 7.3509161 20.772974 15.777092 -330.41565 0 1150300 -330.41574 -330.41574 1.0670572 -0.83398297 0.62001983 3.4151349 -330.41574 0 1150400 -330.41574 -330.41574 -0.026009862 0.35553135 -1.5295747 1.0960138 -330.41574 0 1150500 -330.41574 -330.41574 0.010017816 0.27733066 -0.11795665 -0.12932057 -330.41574 0 1150600 -330.41574 -330.41574 -0.035546069 -0.075455081 0.01640252 -0.047585644 -330.41574 0 1150700 -330.41574 -330.41574 -1.574485e-05 2.4958237e-06 -5.1986021e-05 2.2556458e-06 -330.41574 0 1150800 -330.41574 -330.41574 6.1017397e-07 2.909809e-07 1.0603486e-06 4.7919239e-07 -330.41574 0 1150898 -330.41574 -330.41574 4.0925202e-11 2.7590573e-09 8.906449e-10 -3.5269266e-09 -330.41574 0 Loop time of 0.533126 on 1 procs for 736 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.41398796 -330.415744912 -330.415744912 Force two-norm initial, final = 0.49989 7.34915e-12 Force max component initial, final = 0.452599 4.36918e-12 Final line search alpha, max atom move = 1 4.36918e-12 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44378 | 0.44378 | 0.44378 | 0.0 | 83.24 Neigh | 0.025242 | 0.025242 | 0.025242 | 0.0 | 4.73 Comm | 0.016236 | 0.016236 | 0.016236 | 0.0 | 3.05 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00064898 | 0.00064898 | 0.00064898 | 0.0 | 0.12 Other | | 0.0471 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 73 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 : 1150898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150898 -330.42393 -330.42393 21.227282 -96.5743 112.73334 47.522802 -330.42393 0 1150900 -330.42396 -330.42396 1.1261764 18.406528 -7.463782 -7.564217 -330.42396 0 1151000 -330.42412 -330.42412 -0.4378903 -1.2424896 -0.77988958 0.7087083 -330.42412 0 1151100 -330.42412 -330.42412 -0.51142107 -0.45970329 -0.77655181 -0.2980081 -330.42412 0 1151200 -330.42412 -330.42412 -0.34736589 -0.68093259 -0.093344634 -0.26782046 -330.42412 0 1151300 -330.42412 -330.42412 0.38552964 0.35036419 0.4240628 0.38216192 -330.42412 0 1151400 -330.42412 -330.42412 -0.089250547 -0.10220341 -0.089553431 -0.075994804 -330.42412 0 1151500 -330.42412 -330.42412 -0.009303003 -0.018985262 -0.00059275992 -0.0083309875 -330.42412 0 1151502 -330.42412 -330.42412 -0.0085623919 -0.00808231 -0.028341651 0.010736785 -330.42412 0 Loop time of 0.449219 on 1 procs for 604 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.423933696 -330.424122206 -330.424122206 Force two-norm initial, final = 0.199311 5.54327e-05 Force max component initial, final = 0.139618 3.50962e-05 Final line search alpha, max atom move = 1 3.50962e-05 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37925 | 0.37925 | 0.37925 | 0.0 | 84.43 Neigh | 0.014429 | 0.014429 | 0.014429 | 0.0 | 3.21 Comm | 0.013473 | 0.013473 | 0.013473 | 0.0 | 3.00 Output | 0.00010943 | 0.00010943 | 0.00010943 | 0.0 | 0.02 Modify | 0.00053263 | 0.00053263 | 0.00053263 | 0.0 | 0.12 Other | | 0.04142 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14786 ave 14786 max 14786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14786 Ave neighs/atom = 127.466 Neighbor list builds = 38 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1151502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1151502 -330.40682 -330.40682 164.16077 -100.2463 173.92435 418.80426 -330.40682 0 1151600 -330.40829 -330.40829 7.5856063 15.334514 11.973529 -4.5512249 -330.40829 0 1151700 -330.40831 -330.40831 1.526877 0.017222507 4.5770222 -0.013613689 -330.40831 0 1151800 -330.40831 -330.40831 1.0496286 1.1245787 -1.4247294 3.4490364 -330.40831 0 1151900 -330.40831 -330.40831 -0.34735681 0.77226837 -0.6164177 -1.1979211 -330.40831 0 1152000 -330.40832 -330.40832 -0.21556605 -0.14697106 -0.22193011 -0.27779698 -330.40832 0 1152100 -330.40832 -330.40832 0.001958203 0.0021723165 0.0024063091 0.0012959835 -330.40832 0 1152147 -330.40832 -330.40832 -4.5118811e-06 -9.3314399e-05 -1.2438153e-05 9.2216909e-05 -330.40832 0 Loop time of 0.519558 on 1 procs for 645 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.406817945 -330.408315071 -330.408315071 Force two-norm initial, final = 0.595571 2.39132e-07 Force max component initial, final = 0.51869 1.15613e-07 Final line search alpha, max atom move = 1 1.15613e-07 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40673 | 0.40673 | 0.40673 | 0.0 | 78.28 Neigh | 0.049745 | 0.049745 | 0.049745 | 0.0 | 9.57 Comm | 0.017051 | 0.017051 | 0.017051 | 0.0 | 3.28 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00060844 | 0.00060844 | 0.00060844 | 0.0 | 0.12 Other | | 0.04532 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3432 ave 3432 max 3432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 Neighbor list builds = 142 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1152147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152147 -330.37062 -330.37062 229.59405 -125.76968 198.86807 615.68376 -330.37062 0 1152200 -330.37355 -330.37355 10.330189 17.724443 8.4038427 4.8622818 -330.37355 0 1152300 -330.37359 -330.37359 -1.1766002 -2.8225496 0.32678141 -1.0340323 -330.37359 0 1152400 -330.37359 -330.37359 0.025138656 0.23234527 0.22467742 -0.38160672 -330.37359 0 1152500 -330.37359 -330.37359 0.0015140522 -0.023280019 0.011739547 0.016082629 -330.37359 0 1152600 -330.37359 -330.37359 2.57152e-05 0.00012565227 -0.00033214179 0.00028363512 -330.37359 0 1152612 -330.37359 -330.37359 9.7651418e-05 -0.0011677781 0.0013531246 0.00010760779 -330.37359 0 Loop time of 0.360834 on 1 procs for 465 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.370619915 -330.373586227 -330.373586227 Force two-norm initial, final = 0.847046 2.22485e-06 Force max component initial, final = 0.762615 1.67606e-06 Final line search alpha, max atom move = 1 1.67606e-06 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29025 | 0.29025 | 0.29025 | 0.0 | 80.44 Neigh | 0.026169 | 0.026169 | 0.026169 | 0.0 | 7.25 Comm | 0.011531 | 0.011531 | 0.011531 | 0.0 | 3.20 Output | 8.75e-05 | 8.75e-05 | 8.75e-05 | 0.0 | 0.02 Modify | 0.00041747 | 0.00041747 | 0.00041747 | 0.0 | 0.12 Other | | 0.03238 | | | 8.97 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: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 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 : 1152612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152612 -330.32342 -330.32342 250.50833 -145.38111 199.39235 697.51377 -330.32342 0 1152700 -330.32705 -330.32705 0.028091414 1.8991238 4.327849 -6.1426985 -330.32705 0 1152800 -330.32706 -330.32706 0.68781033 3.4536313 -0.73670108 -0.65349921 -330.32706 0 1152900 -330.32706 -330.32706 -0.00015786746 -0.0058906774 0.00079458695 0.0046224881 -330.32706 0 1153000 -330.32706 -330.32706 -0.00023276436 -0.00021495783 -0.00021006139 -0.00027327386 -330.32706 0 1153100 -330.32706 -330.32706 2.9326717e-09 -1.2313516e-08 1.6859777e-08 4.2517544e-09 -330.32706 0 1153110 -330.32706 -330.32706 1.1941863e-07 1.1075524e-07 1.4725634e-07 1.0024431e-07 -330.32706 0 Loop time of 0.360649 on 1 procs for 498 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.323415832 -330.327060754 -330.327060754 Force two-norm initial, final = 0.951353 2.6208e-10 Force max component initial, final = 0.864107 1.82434e-10 Final line search alpha, max atom move = 1 1.82434e-10 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29561 | 0.29561 | 0.29561 | 0.0 | 81.97 Neigh | 0.021953 | 0.021953 | 0.021953 | 0.0 | 6.09 Comm | 0.011181 | 0.011181 | 0.011181 | 0.0 | 3.10 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.02 Modify | 0.00039864 | 0.00039864 | 0.00039864 | 0.0 | 0.11 Other | | 0.03144 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 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 : 1153110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153110 -330.27172 -330.27172 247.5057 -148.06558 185.90388 704.6788 -330.27172 0 1153200 -330.27532 -330.27532 1.3897002 1.9629751 0.46588908 1.7402365 -330.27532 0 1153300 -330.27533 -330.27533 -0.19133636 0.92170056 -0.095719228 -1.3999904 -330.27533 0 1153400 -330.27533 -330.27533 -1.0982077 -1.4637269 -0.82937958 -1.0015166 -330.27533 0 1153500 -330.27533 -330.27533 -0.10834839 -0.11189123 -0.084325283 -0.12882865 -330.27533 0 1153600 -330.27533 -330.27533 0.00063498907 0.00092747329 0.0024440907 -0.0014665968 -330.27533 0 1153700 -330.27533 -330.27533 6.0602982e-05 0.00017745665 9.083403e-05 -8.6481729e-05 -330.27533 0 1153800 -330.27533 -330.27533 8.4186033e-06 2.4729696e-05 1.2318366e-05 -1.1792252e-05 -330.27533 0 1153884 -330.27533 -330.27533 8.2415331e-07 1.8137689e-06 1.5634985e-06 -9.0480745e-07 -330.27533 0 Loop time of 0.584194 on 1 procs for 774 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.271724518 -330.275328541 -330.275328541 Force two-norm initial, final = 0.956232 3.17792e-09 Force max component initial, final = 0.873128 2.24831e-09 Final line search alpha, max atom move = 1 2.24831e-09 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49357 | 0.49357 | 0.49357 | 0.0 | 84.49 Neigh | 0.017558 | 0.017558 | 0.017558 | 0.0 | 3.01 Comm | 0.017557 | 0.017557 | 0.017557 | 0.0 | 3.01 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.02 Modify | 0.0007062 | 0.0007062 | 0.0007062 | 0.0 | 0.12 Other | | 0.05468 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 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 : 1153884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153884 -330.22073 -330.22073 231.94243 -129.31454 165.05055 660.0913 -330.22073 0 1153900 -330.22353 -330.22353 -83.795952 37.021036 -174.68032 -113.72857 -330.22353 0 1154000 -330.22381 -330.22381 6.4109321 12.329296 -12.117776 19.021276 -330.22381 0 1154100 -330.22382 -330.22382 -0.9882975 -0.78283947 -1.3999513 -0.78210172 -330.22382 0 1154200 -330.22382 -330.22382 -0.20829792 -0.32272169 -0.098483732 -0.20368834 -330.22382 0 1154300 -330.22382 -330.22382 -0.026165412 0.21992165 0.23421434 -0.53263223 -330.22382 0 1154400 -330.22382 -330.22382 -4.4776004e-05 -5.3591441e-05 -0.00034589808 0.00026516151 -330.22382 0 1154500 -330.22382 -330.22382 1.8899642e-05 -6.5199916e-06 5.1534818e-05 1.1684101e-05 -330.22382 0 1154600 -330.22382 -330.22382 -4.3933624e-09 -2.8459527e-07 2.6629493e-07 5.1202539e-09 -330.22382 0 1154653 -330.22382 -330.22382 -5.2398697e-08 -3.7352236e-08 -3.7755493e-08 -8.208836e-08 -330.22382 0 Loop time of 0.603614 on 1 procs for 769 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 = -330.220729507 -330.223819978 -330.223819978 Force two-norm initial, final = 0.890536 1.21948e-10 Force max component initial, final = 0.818017 1.01714e-10 Final line search alpha, max atom move = 1 1.01714e-10 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50133 | 0.50133 | 0.50133 | 0.0 | 83.05 Neigh | 0.028616 | 0.028616 | 0.028616 | 0.0 | 4.74 Comm | 0.018315 | 0.018315 | 0.018315 | 0.0 | 3.03 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.02 Modify | 0.00071788 | 0.00071788 | 0.00071788 | 0.0 | 0.12 Other | | 0.05449 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 78 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1154653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154653 -330.17448 -330.17448 209.13456 -91.632815 140.19855 578.83794 -330.17448 0 1154700 -330.17679 -330.17679 -17.296712 -14.246506 -33.194678 -4.4489508 -330.17679 0 1154800 -330.17683 -330.17683 -0.20754327 -0.0023475227 -0.17600576 -0.44427652 -330.17683 0 1154900 -330.17683 -330.17683 -0.8893091 -1.5610703 -0.86905839 -0.23779867 -330.17683 0 1155000 -330.17683 -330.17683 -0.030426379 0.1051145 -0.025959796 -0.17043384 -330.17683 0 1155100 -330.17683 -330.17683 0.012060322 0.014705457 0.0066239318 0.014851577 -330.17683 0 1155200 -330.17683 -330.17683 0.0003100584 0.00040371498 -0.00028016227 0.00080662247 -330.17683 0 1155300 -330.17683 -330.17683 7.2920396e-06 1.9402156e-06 -1.0006768e-05 2.9942671e-05 -330.17683 0 1155400 -330.17683 -330.17683 -9.8130596e-07 -5.7376989e-07 -1.5346816e-06 -8.3546643e-07 -330.17683 0 1155500 -330.17683 -330.17683 1.7791632e-09 -3.7562323e-08 4.6654516e-08 -3.7547036e-09 -330.17683 0 1155569 -330.17683 -330.17683 1.0452173e-08 1.0325044e-08 1.3077445e-08 7.9540304e-09 -330.17683 0 Loop time of 0.725225 on 1 procs for 916 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 = -330.174483387 -330.176827071 -330.176827071 Force two-norm initial, final = 0.774984 2.30282e-11 Force max component initial, final = 0.717439 1.62105e-11 Final line search alpha, max atom move = 1 1.62105e-11 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57676 | 0.57676 | 0.57676 | 0.0 | 79.53 Neigh | 0.036058 | 0.036058 | 0.036058 | 0.0 | 4.97 Comm | 0.019928 | 0.019928 | 0.019928 | 0.0 | 2.75 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00074506 | 0.00074506 | 0.00074506 | 0.0 | 0.10 Other | | 0.09158 | | | 12.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 Neighbor list builds = 70 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1155569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1155569 -330.13597 -330.13597 177.8497 -48.528433 111.28829 470.78925 -330.13597 0 1155600 -330.13745 -330.13745 2.1616421 6.2214764 5.8020612 -5.5386114 -330.13745 0 1155700 -330.13751 -330.13751 -0.18836766 -0.094690842 -0.37058234 -0.099829809 -330.13751 0 1155800 -330.13751 -330.13751 -0.00065012176 0.14588008 0.092703594 -0.24053404 -330.13751 0 1155900 -330.13751 -330.13751 -0.050242024 -0.17998211 -0.20345581 0.23271185 -330.13751 0 1156000 -330.13751 -330.13751 0.0019488048 0.00027940743 -0.030274267 0.035841274 -330.13751 0 1156035 -330.13751 -330.13751 -6.023773e-05 0.0020838836 -0.00087339672 -0.0013912001 -330.13751 0 Loop time of 0.338428 on 1 procs for 466 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 = -330.135967758 -330.137510397 -330.137510397 Force two-norm initial, final = 0.625517 4.0785e-06 Force max component initial, final = 0.583607 2.58382e-06 Final line search alpha, max atom move = 1 2.58382e-06 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27849 | 0.27849 | 0.27849 | 0.0 | 82.29 Neigh | 0.018651 | 0.018651 | 0.018651 | 0.0 | 5.51 Comm | 0.010485 | 0.010485 | 0.010485 | 0.0 | 3.10 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.02 Modify | 0.00037646 | 0.00037646 | 0.00037646 | 0.0 | 0.11 Other | | 0.03035 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14739 Ave neighs/atom = 127.06 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1156035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1156035 -330.10708 -330.10708 136.22059 -13.482704 78.387327 343.75713 -330.10708 0 1156100 -330.10789 -330.10789 -9.8076753 -3.4135447 -8.5267522 -17.482729 -330.10789 0 1156200 -330.1079 -330.1079 -0.084255354 -0.020615508 -0.090996692 -0.14115386 -330.1079 0 1156300 -330.1079 -330.1079 -0.070017047 -0.085973867 -0.077133487 -0.046943787 -330.1079 0 1156400 -330.1079 -330.1079 0.16918899 0.17133672 0.18826393 0.14796633 -330.1079 0 1156500 -330.1079 -330.1079 0.00054839378 0.0019451969 0.0015306944 -0.00183071 -330.1079 0 1156600 -330.1079 -330.1079 -7.324324e-05 -5.0007222e-05 -0.00018385766 1.4135164e-05 -330.1079 0 1156687 -330.1079 -330.1079 3.1165845e-05 2.4010207e-05 2.354632e-05 4.5941008e-05 -330.1079 0 Loop time of 0.448583 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 = -330.107077208 -330.107903088 -330.107903088 Force two-norm initial, final = 0.454092 9.72028e-08 Force max component initial, final = 0.426191 5.69559e-08 Final line search alpha, max atom move = 1 5.69559e-08 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37841 | 0.37841 | 0.37841 | 0.0 | 84.36 Neigh | 0.015202 | 0.015202 | 0.015202 | 0.0 | 3.39 Comm | 0.013516 | 0.013516 | 0.013516 | 0.0 | 3.01 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.00051904 | 0.00051904 | 0.00051904 | 0.0 | 0.12 Other | | 0.04082 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 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 : 1156687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1156687 -330.08896 -330.08896 84.983242 6.2577204 43.984386 204.70762 -330.08896 0 1156700 -330.08922 -330.08922 2.3758933 0.65708444 0.14596317 6.3246323 -330.08922 0 1156800 -330.08925 -330.08925 -0.53941852 0.16571502 -1.0899257 -0.69404492 -330.08925 0 1156900 -330.08926 -330.08926 -1.3528522 -0.17162308 -2.0017027 -1.8852307 -330.08926 0 1157000 -330.08926 -330.08926 -0.11300287 0.15790611 -0.25240723 -0.24450751 -330.08926 0 1157100 -330.08926 -330.08926 -0.0040396671 -0.0079457994 -0.0059364188 0.0017632167 -330.08926 0 1157200 -330.08926 -330.08926 -0.00017441346 -3.7241882e-05 -0.00016558002 -0.00032041849 -330.08926 0 1157300 -330.08926 -330.08926 -1.2281522e-06 -3.1521135e-07 -6.6495901e-07 -2.7042864e-06 -330.08926 0 1157400 -330.08926 -330.08926 -1.5626061e-09 2.4781057e-08 1.1099801e-08 -4.0568676e-08 -330.08926 0 1157487 -330.08926 -330.08926 1.0271564e-08 9.1366851e-09 8.1675947e-09 1.3510412e-08 -330.08926 0 Loop time of 0.537326 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 = -330.088956174 -330.089255146 -330.089255146 Force two-norm initial, final = 0.269691 2.56497e-11 Force max component initial, final = 0.253824 1.67518e-11 Final line search alpha, max atom move = 1 1.67518e-11 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46264 | 0.46264 | 0.46264 | 0.0 | 86.10 Neigh | 0.0086608 | 0.0086608 | 0.0086608 | 0.0 | 1.61 Comm | 0.015757 | 0.015757 | 0.015757 | 0.0 | 2.93 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.00066566 | 0.00066566 | 0.00066566 | 0.0 | 0.12 Other | | 0.04948 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 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 : 1157487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1157487 -330.08225 -330.08225 23.316787 2.437741 9.8883616 57.624258 -330.08225 0 1157500 -330.08227 -330.08227 -0.93235459 -1.8063768 -1.1368356 0.14614866 -330.08227 0 1157600 -330.08228 -330.08228 1.5348503 0.9168352 2.4437586 1.2439571 -330.08228 0 1157700 -330.08228 -330.08228 0.039562534 0.064263861 0.045028169 0.0093955732 -330.08228 0 1157800 -330.08228 -330.08228 0.00352531 0.0082290746 0.0020263271 0.00032052831 -330.08228 0 1157888 -330.08228 -330.08228 4.1527654e-05 0.00016840673 -0.0033374678 0.0032936441 -330.08228 0 Loop time of 0.270198 on 1 procs for 401 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 = -330.08224619 -330.082279128 -330.082279128 Force two-norm initial, final = 0.0763514 5.88355e-06 Force max component initial, final = 0.0714552 4.13863e-06 Final line search alpha, max atom move = 1 4.13863e-06 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23125 | 0.23125 | 0.23125 | 0.0 | 85.58 Neigh | 0.006372 | 0.006372 | 0.006372 | 0.0 | 2.36 Comm | 0.0079224 | 0.0079224 | 0.0079224 | 0.0 | 2.93 Output | 6.2704e-05 | 6.2704e-05 | 6.2704e-05 | 0.0 | 0.02 Modify | 0.0003171 | 0.0003171 | 0.0003171 | 0.0 | 0.12 Other | | 0.02428 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 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 : 1157888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1157888 -330.08709 -330.08709 -42.137966 -12.470576 -23.553059 -90.390264 -330.08709 0 1157900 -330.08716 -330.08716 -10.504787 -2.9032325 -17.177976 -11.433152 -330.08716 0 1158000 -330.08717 -330.08717 0.13681813 0.40010503 -0.015481816 0.025831162 -330.08717 0 1158100 -330.08717 -330.08717 0.033861592 0.29869985 -2.0575169 1.8604018 -330.08717 0 1158200 -330.08717 -330.08717 0.20717803 0.2876655 0.16460955 0.16925903 -330.08717 0 1158300 -330.08717 -330.08717 0.0032314008 0.070202469 -0.060954282 0.00044601556 -330.08717 0 1158400 -330.08717 -330.08717 -0.00022551417 -0.00022135149 -0.0002199369 -0.00023525412 -330.08717 0 1158500 -330.08717 -330.08717 -9.7279545e-08 -4.8344378e-07 -3.6995575e-07 5.615609e-07 -330.08717 0 1158576 -330.08717 -330.08717 1.9927161e-08 -3.7093715e-08 -7.571054e-08 1.7258574e-07 -330.08717 0 Loop time of 0.446145 on 1 procs for 688 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.087094687 -330.087171369 -330.087171369 Force two-norm initial, final = 0.122586 2.42981e-10 Force max component initial, final = 0.112088 2.14013e-10 Final line search alpha, max atom move = 1 2.14013e-10 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38649 | 0.38649 | 0.38649 | 0.0 | 86.63 Neigh | 0.0058 | 0.0058 | 0.0058 | 0.0 | 1.30 Comm | 0.012918 | 0.012918 | 0.012918 | 0.0 | 2.90 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.00053811 | 0.00053811 | 0.00053811 | 0.0 | 0.12 Other | | 0.04029 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 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 : 1158576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1158576 -330.10324 -330.10324 -99.003967 -10.663592 -56.17662 -230.17169 -330.10324 0 1158600 -330.10364 -330.10364 -0.53144159 1.6239642 -1.1263025 -2.0919865 -330.10364 0 1158700 -330.10366 -330.10366 1.6572203 2.0373746 4.0064727 -1.0721865 -330.10366 0 1158800 -330.10366 -330.10366 0.80373661 -0.4005532 1.520189 1.291574 -330.10366 0 1158900 -330.10366 -330.10366 0.73801999 1.6752609 0.11521573 0.42358335 -330.10366 0 1159000 -330.10366 -330.10366 -0.0030417164 -0.42366029 -0.021231364 0.43576651 -330.10366 0 1159100 -330.10366 -330.10366 0.01413933 0.013190791 0.021425821 0.0078013764 -330.10366 0 1159200 -330.10366 -330.10366 -0.00072502353 0.00018220159 -0.00056468821 -0.001792584 -330.10366 0 Loop time of 0.43201 on 1 procs for 624 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.10324283 -330.10365897 -330.10365897 Force two-norm initial, final = 0.306013 3.50849e-06 Force max component initial, final = 0.285413 2.22282e-06 Final line search alpha, max atom move = 1 2.22282e-06 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36553 | 0.36553 | 0.36553 | 0.0 | 84.61 Neigh | 0.013874 | 0.013874 | 0.013874 | 0.0 | 3.21 Comm | 0.012878 | 0.012878 | 0.012878 | 0.0 | 2.98 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00052595 | 0.00052595 | 0.00052595 | 0.0 | 0.12 Other | | 0.0391 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 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 : 1159200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1159200 -330.13003 -330.13003 -145.37836 10.785851 -87.664955 -359.25598 -330.13003 0 1159300 -330.13103 -330.13103 1.2308138 3.0261594 1.3616471 -0.69536516 -330.13103 0 1159400 -330.13103 -330.13103 0.17699186 -0.26027396 -0.16485234 0.95610187 -330.13103 0 1159500 -330.13103 -330.13103 0.10896437 0.11924349 0.020301367 0.18734825 -330.13103 0 1159600 -330.13103 -330.13103 -0.0026746683 0.00066548641 -0.0020127348 -0.0066767566 -330.13103 0 1159700 -330.13103 -330.13103 -0.03556353 -0.040206416 -0.031072952 -0.035411223 -330.13103 0 1159800 -330.13103 -330.13103 -0.00011653357 -0.0011410091 -4.1379398e-05 0.00083278779 -330.13103 0 1159855 -330.13103 -330.13103 0.00059836872 0.00075933143 0.0013959636 -0.00036018889 -330.13103 0 Loop time of 0.460479 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 = -330.130033312 -330.131028503 -330.131028503 Force two-norm initial, final = 0.476459 2.04547e-06 Force max component initial, final = 0.44544 1.73065e-06 Final line search alpha, max atom move = 1 1.73065e-06 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3917 | 0.3917 | 0.3917 | 0.0 | 85.06 Neigh | 0.011408 | 0.011408 | 0.011408 | 0.0 | 2.48 Comm | 0.013845 | 0.013845 | 0.013845 | 0.0 | 3.01 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.02 Modify | 0.00060368 | 0.00060368 | 0.00060368 | 0.0 | 0.13 Other | | 0.04283 | | | 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: 14721 ave 14721 max 14721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14721 Ave neighs/atom = 126.905 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 : 1159855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1159855 -330.16638 -330.16638 -183.01933 43.153661 -116.11474 -476.09689 -330.16638 0 1159900 -330.16807 -330.16807 -44.134364 -84.880162 -17.639167 -29.883763 -330.16807 0 1160000 -330.16812 -330.16812 -0.22734952 -0.61241157 0.081202926 -0.15083992 -330.16812 0 1160100 -330.16813 -330.16813 0.027821993 0.032679851 0.028331954 0.022454173 -330.16813 0 1160200 -330.16813 -330.16813 0.0083761642 0.0095910446 0.0056889797 0.0098484684 -330.16813 0 1160300 -330.16813 -330.16813 -6.8918981e-05 -6.9268794e-05 -6.6556749e-05 -7.0931401e-05 -330.16813 0 1160400 -330.16813 -330.16813 2.2269994e-07 2.378125e-07 1.819205e-07 2.4836683e-07 -330.16813 0 1160500 -330.16813 -330.16813 1.0114606e-09 -5.5435916e-10 4.7911231e-10 3.1096285e-09 -330.16813 0 1160511 -330.16813 -330.16813 -3.4401737e-09 -1.7868021e-09 -3.9829779e-09 -4.5507412e-09 -330.16813 0 Loop time of 0.47646 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 = -330.166378663 -330.168125586 -330.168125586 Force two-norm initial, final = 0.6326 8.67939e-12 Force max component initial, final = 0.590238 5.64216e-12 Final line search alpha, max atom move = 1 5.64216e-12 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39664 | 0.39664 | 0.39664 | 0.0 | 83.25 Neigh | 0.021231 | 0.021231 | 0.021231 | 0.0 | 4.46 Comm | 0.014712 | 0.014712 | 0.014712 | 0.0 | 3.09 Output | 0.00012445 | 0.00012445 | 0.00012445 | 0.0 | 0.03 Modify | 0.00057149 | 0.00057149 | 0.00057149 | 0.0 | 0.12 Other | | 0.04318 | | | 9.06 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: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 1160511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160511 -330.21046 -330.21046 -211.61443 79.968631 -140.07817 -574.73376 -330.21046 0 1160600 -330.21301 -330.21301 -2.5318092 7.120215 -16.93747 2.2218277 -330.21301 0 1160700 -330.21303 -330.21303 -0.34889123 -0.74292595 -0.11024082 -0.19350691 -330.21303 0 1160800 -330.21303 -330.21303 -0.25868711 -0.23691233 -0.38524458 -0.15390443 -330.21303 0 1160900 -330.21303 -330.21303 -0.65542914 -0.89264001 -1.1245268 0.050879372 -330.21303 0 1161000 -330.21303 -330.21303 -0.36896551 0.14039041 -0.36670749 -0.88057945 -330.21303 0 1161100 -330.21303 -330.21303 -0.041052204 -0.064742721 -0.13262769 0.074213794 -330.21303 0 1161200 -330.21303 -330.21303 -0.010086363 -0.0059540706 0.0021807819 -0.026485799 -330.21303 0 1161300 -330.21303 -330.21303 -0.002316542 -0.0034867483 -0.0034545345 -8.3432059e-06 -330.21303 0 1161400 -330.21303 -330.21303 -6.3459475e-07 8.1205693e-07 -1.8309042e-06 -8.8493701e-07 -330.21303 0 1161427 -330.21303 -330.21303 2.2333918e-06 2.3512346e-06 2.0602623e-06 2.2886784e-06 -330.21303 0 Loop time of 0.678561 on 1 procs for 916 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.210462567 -330.213028648 -330.213028648 Force two-norm initial, final = 0.766507 6.09686e-09 Force max component initial, final = 0.712414 2.91351e-09 Final line search alpha, max atom move = 1 2.91351e-09 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56253 | 0.56253 | 0.56253 | 0.0 | 82.90 Neigh | 0.031154 | 0.031154 | 0.031154 | 0.0 | 4.59 Comm | 0.021119 | 0.021119 | 0.021119 | 0.0 | 3.11 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00081921 | 0.00081921 | 0.00081921 | 0.0 | 0.12 Other | | 0.06278 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 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 : 1161427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1161427 -330.25944 -330.25944 -231.94787 109.70942 -160.51215 -645.04088 -330.25944 0 1161500 -330.2627 -330.2627 6.5437305 2.2300474 12.030069 5.3710752 -330.2627 0 1161600 -330.26273 -330.26273 -0.018451981 0.44025205 0.18817502 -0.68378301 -330.26273 0 1161700 -330.26273 -330.26273 -0.0080208349 0.03368281 -0.045062849 -0.012682466 -330.26273 0 1161800 -330.26273 -330.26273 0.00095013364 0.0062561986 0.0061185074 -0.009524305 -330.26273 0 1161807 -330.26273 -330.26273 -0.00044517477 -0.00086685691 -0.00091149083 0.00044282341 -330.26273 0 Loop time of 0.289408 on 1 procs for 380 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.259437196 -330.262731318 -330.262731318 Force two-norm initial, final = 0.864159 5.32587e-06 Force max component initial, final = 0.799423 1.1295e-06 Final line search alpha, max atom move = 1 1.1295e-06 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22977 | 0.22977 | 0.22977 | 0.0 | 79.39 Neigh | 0.024092 | 0.024092 | 0.024092 | 0.0 | 8.32 Comm | 0.0095491 | 0.0095491 | 0.0095491 | 0.0 | 3.30 Output | 6.8426e-05 | 6.8426e-05 | 6.8426e-05 | 0.0 | 0.02 Modify | 0.00031519 | 0.00031519 | 0.00031519 | 0.0 | 0.11 Other | | 0.02561 | | | 8.85 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: 14753 ave 14753 max 14753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14753 Ave neighs/atom = 127.181 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 : 1161807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1161807 -330.30928 -330.30928 -240.99519 124.93539 -177.34732 -670.57363 -330.30928 0 1161900 -330.31293 -330.31293 -9.1592533 -23.017221 3.779399 -8.2399377 -330.31293 0 1162000 -330.31297 -330.31297 1.9507695 2.2807601 3.6747828 -0.10323455 -330.31297 0 1162100 -330.31297 -330.31297 0.16927742 0.0052344211 0.25458601 0.24801184 -330.31297 0 1162200 -330.31297 -330.31297 0.069488787 0.1427327 0.023139627 0.042594036 -330.31297 0 1162300 -330.31297 -330.31297 -0.023356931 -0.020544615 -0.029896537 -0.01962964 -330.31297 0 1162301 -330.31297 -330.31297 0.0036648142 0.030354237 -0.021344269 0.0019844749 -330.31297 0 Loop time of 0.345894 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 = -330.30927526 -330.312966208 -330.312966208 Force two-norm initial, final = 0.903631 4.64575e-05 Force max component initial, final = 0.830909 3.75941e-05 Final line search alpha, max atom move = 1 3.75941e-05 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28097 | 0.28097 | 0.28097 | 0.0 | 81.23 Neigh | 0.023134 | 0.023134 | 0.023134 | 0.0 | 6.69 Comm | 0.011064 | 0.011064 | 0.011064 | 0.0 | 3.20 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.00041723 | 0.00041723 | 0.00041723 | 0.0 | 0.12 Other | | 0.03023 | | | 8.74 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: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 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 : 1162301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162301 -330.35441 -330.35441 -230.18902 127.79646 -187.07113 -631.2924 -330.35441 0 1162400 -330.35783 -330.35783 -5.9892605 -1.7495901 -34.529371 18.31118 -330.35783 0 1162500 -330.35788 -330.35788 0.86675451 -4.8451775 1.2670385 6.1784026 -330.35788 0 1162600 -330.35788 -330.35788 -0.30390042 -1.0026439 -0.05758753 0.14853021 -330.35788 0 1162700 -330.35788 -330.35788 0.19339953 0.072943424 0.76093519 -0.25368003 -330.35788 0 1162800 -330.35788 -330.35788 0.056707129 -0.02578056 0.23093234 -0.035030395 -330.35788 0 1162900 -330.35788 -330.35788 0.0046409671 -0.022100128 0.033816279 0.0022067498 -330.35788 0 1162915 -330.35788 -330.35788 -0.010077795 -0.0075930954 -0.022599836 -4.0453887e-05 -330.35788 0 Loop time of 0.518762 on 1 procs for 614 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.354406958 -330.357881267 -330.357881267 Force two-norm initial, final = 0.859924 2.97126e-05 Force max component initial, final = 0.782081 2.79961e-05 Final line search alpha, max atom move = 1 2.79961e-05 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4049 | 0.4049 | 0.4049 | 0.0 | 78.05 Neigh | 0.048168 | 0.048168 | 0.048168 | 0.0 | 9.29 Comm | 0.017509 | 0.017509 | 0.017509 | 0.0 | 3.38 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.00063753 | 0.00063753 | 0.00063753 | 0.0 | 0.12 Other | | 0.04743 | | | 9.14 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: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 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 : 1162915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162915 -330.38756 -330.38756 -188.56216 123.06859 -183.27736 -505.47772 -330.38756 0 1163000 -330.39 -330.39 6.9508953 16.510323 9.9521331 -5.6097702 -330.39 0 1163100 -330.39002 -330.39002 -0.12746274 0.75096624 0.56824926 -1.7016037 -330.39002 0 1163200 -330.39002 -330.39002 0.19482691 -0.743752 0.15414892 1.1740838 -330.39002 0 1163300 -330.39002 -330.39002 0.01539776 -0.0046764422 0.023991611 0.026878111 -330.39002 0 1163400 -330.39002 -330.39002 0.043425073 0.046008124 0.033912374 0.05035472 -330.39002 0 1163500 -330.39002 -330.39002 0.0015269907 -0.0007928895 0.0042896494 0.0010842122 -330.39002 0 1163600 -330.39002 -330.39002 1.0189194e-05 8.1372778e-05 -4.1042156e-05 -9.7630407e-06 -330.39002 0 1163700 -330.39002 -330.39002 2.3899625e-09 2.2284904e-09 3.7270767e-09 1.2143205e-09 -330.39002 0 1163764 -330.39002 -330.39002 8.8383021e-09 7.4211181e-09 1.1315254e-08 7.7785341e-09 -330.39002 0 Loop time of 0.606601 on 1 procs for 849 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.38755961 -330.390024216 -330.390024216 Force two-norm initial, final = 0.706997 1.97306e-11 Force max component initial, final = 0.626096 1.40152e-11 Final line search alpha, max atom move = 1 1.40152e-11 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49551 | 0.49551 | 0.49551 | 0.0 | 81.69 Neigh | 0.036249 | 0.036249 | 0.036249 | 0.0 | 5.98 Comm | 0.01943 | 0.01943 | 0.01943 | 0.0 | 3.20 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.02 Modify | 0.00075841 | 0.00075841 | 0.00075841 | 0.0 | 0.13 Other | | 0.05451 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14769 ave 14769 max 14769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14769 Ave neighs/atom = 127.319 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 : 1163764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1163764 -330.40067 -330.40067 -99.676759 119.74998 -157.07717 -261.70309 -330.40067 0 1163800 -330.40148 -330.40148 -2.8759341 -3.530641 -2.7894146 -2.3077467 -330.40148 0 1163900 -330.40154 -330.40154 -5.9175013 -3.8673246 -4.6951115 -9.1900679 -330.40154 0 1164000 -330.40154 -330.40154 0.8491297 0.80399801 -0.00069254476 1.7440836 -330.40154 0 1164100 -330.40154 -330.40154 -0.19360485 -0.13385251 -0.20111564 -0.24584638 -330.40154 0 1164200 -330.40154 -330.40154 -0.005479005 0.0024613745 0.072432143 -0.091330532 -330.40154 0 1164300 -330.40154 -330.40154 0.0095407638 0.0086334715 0.0073105557 0.012678264 -330.40154 0 1164400 -330.40154 -330.40154 -0.0014940642 -0.0064622218 -0.013690599 0.015670629 -330.40154 0 1164500 -330.40154 -330.40154 0.00066152717 0.0075794213 -0.0064639246 0.00086908486 -330.40154 0 1164600 -330.40154 -330.40154 7.2422817e-07 6.4737305e-06 7.2728044e-06 -1.157385e-05 -330.40154 0 1164700 -330.40154 -330.40154 -5.4206016e-09 -5.1433404e-08 -2.1933875e-08 5.7105474e-08 -330.40154 0 1164742 -330.40154 -330.40154 -4.8466635e-09 -3.5890402e-09 -4.4031619e-09 -6.5477885e-09 -330.40154 0 Loop time of 0.693956 on 1 procs for 978 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.400667287 -330.401542703 -330.401542703 Force two-norm initial, final = 0.418939 1.42662e-11 Force max component initial, final = 0.324099 8.10964e-12 Final line search alpha, max atom move = 1 8.10964e-12 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5764 | 0.5764 | 0.5764 | 0.0 | 83.06 Neigh | 0.031501 | 0.031501 | 0.031501 | 0.0 | 4.54 Comm | 0.021571 | 0.021571 | 0.021571 | 0.0 | 3.11 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.02 Modify | 0.0008626 | 0.0008626 | 0.0008626 | 0.0 | 0.12 Other | | 0.06345 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 1164742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1164742 -330.38697 -330.38697 76.823121 153.20671 -103.39247 180.65512 -330.38697 0 1164800 -330.38749 -330.38749 8.1815742 9.4328561 8.7263331 6.3855333 -330.38749 0 1164900 -330.38751 -330.38751 0.49879138 1.614611 -0.10855457 -0.0096823129 -330.38751 0 1165000 -330.38751 -330.38751 0.119571 0.11583657 0.12573595 0.11714048 -330.38751 0 1165100 -330.38751 -330.38751 -0.13264855 -0.051406804 -0.1100693 -0.23646954 -330.38751 0 1165166 -330.38751 -330.38751 4.1968512e-05 4.0476722e-05 8.1720437e-05 3.7083766e-06 -330.38751 0 Loop time of 0.304916 on 1 procs for 424 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.386970785 -330.387511543 -330.387511543 Force two-norm initial, final = 0.331396 3.49019e-07 Force max component initial, final = 0.223706 1.01219e-07 Final line search alpha, max atom move = 1 1.01219e-07 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25245 | 0.25245 | 0.25245 | 0.0 | 82.79 Neigh | 0.014041 | 0.014041 | 0.014041 | 0.0 | 4.60 Comm | 0.0095649 | 0.0095649 | 0.0095649 | 0.0 | 3.14 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.02 Modify | 0.00038242 | 0.00038242 | 0.00038242 | 0.0 | 0.13 Other | | 0.02841 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 1165166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165166 -330.34307 -330.34307 305.97911 209.77047 -43.614836 751.7817 -330.34307 0 1165200 -330.34719 -330.34719 6.5902721 -7.822447 10.982892 16.610371 -330.34719 0 1165300 -330.34738 -330.34738 3.0006299 -1.7578148 -3.9813701 14.741075 -330.34738 0 1165400 -330.34739 -330.34739 0.13990673 0.095781585 0.62237204 -0.29843344 -330.34739 0 1165500 -330.34739 -330.34739 0.088742522 -0.16623599 0.2419368 0.19052676 -330.34739 0 1165600 -330.34739 -330.34739 0.31058878 0.32905352 0.26975475 0.33295805 -330.34739 0 1165700 -330.34739 -330.34739 0.057278127 0.029871802 0.0013055793 0.140657 -330.34739 0 1165800 -330.34739 -330.34739 -0.001032476 -0.00084350802 -0.01243397 0.01018005 -330.34739 0 1165900 -330.34739 -330.34739 -0.0098374439 -0.30506538 0.1910108 0.084542255 -330.34739 0 1166000 -330.34739 -330.34739 -0.004070195 -0.0051306825 -0.0038918232 -0.0031880794 -330.34739 0 1166100 -330.34739 -330.34739 -1.339754e-06 2.5461604e-05 -5.2489576e-05 2.300871e-05 -330.34739 0 1166200 -330.34739 -330.34739 6.5219971e-08 9.577042e-09 7.1986946e-08 1.1409592e-07 -330.34739 0 1166286 -330.34739 -330.34739 -2.1942256e-07 -1.2311139e-07 -3.3386936e-07 -2.0128694e-07 -330.34739 0 Loop time of 0.909802 on 1 procs for 1120 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 = -330.343072943 -330.3473908 -330.3473908 Force two-norm initial, final = 1.00415 5.06985e-10 Force max component initial, final = 0.930994 4.13614e-10 Final line search alpha, max atom move = 1 4.13614e-10 Iterations, force evaluations = 1120 2240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76669 | 0.76669 | 0.76669 | 0.0 | 84.27 Neigh | 0.034443 | 0.034443 | 0.034443 | 0.0 | 3.79 Comm | 0.026464 | 0.026464 | 0.026464 | 0.0 | 2.91 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.03 Modify | 0.0010738 | 0.0010738 | 0.0010738 | 0.0 | 0.12 Other | | 0.08089 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 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 : 1166286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166286 -330.27751 -330.27751 416.67397 176.96731 0.78881718 1072.2658 -330.27751 0 1166300 -330.28464 -330.28464 246.30768 136.53799 294.74484 307.6402 -330.28464 0 1166400 -330.28552 -330.28552 -2.7851396 -6.6376447 2.5237101 -4.2414842 -330.28552 0 1166500 -330.28555 -330.28555 -0.079645003 -0.0025417694 -0.3025483 0.066155062 -330.28555 0 1166600 -330.28555 -330.28555 -0.039644848 0.0050924981 0.26670765 -0.39073469 -330.28555 0 1166700 -330.28555 -330.28555 0.0026751426 0.0028020509 0.0028393503 0.0023840267 -330.28555 0 1166800 -330.28555 -330.28555 -9.8782011e-05 -0.00015520311 -3.8126162e-05 -0.00010301677 -330.28555 0 1166894 -330.28555 -330.28555 2.3348515e-07 1.7157562e-07 3.2023328e-07 2.0864656e-07 -330.28555 0 Loop time of 0.45186 on 1 procs for 608 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.277513157 -330.28555049 -330.28555049 Force two-norm initial, final = 1.39824 7.26214e-10 Force max component initial, final = 1.32818 3.96812e-10 Final line search alpha, max atom move = 1 3.96812e-10 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36601 | 0.36601 | 0.36601 | 0.0 | 81.00 Neigh | 0.029757 | 0.029757 | 0.029757 | 0.0 | 6.59 Comm | 0.014466 | 0.014466 | 0.014466 | 0.0 | 3.20 Output | 0.00010657 | 0.00010657 | 0.00010657 | 0.0 | 0.02 Modify | 0.00053501 | 0.00053501 | 0.00053501 | 0.0 | 0.12 Other | | 0.04099 | | | 9.07 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: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 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 : 1166894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166894 -330.19955 -330.19955 452.2974 105.31844 28.622565 1222.9512 -330.19955 0 1166900 -330.20656 -330.20656 75.679404 31.291372 30.492507 165.25433 -330.20656 0 1167000 -330.20953 -330.20953 21.044098 -6.1763855 62.315737 6.9929432 -330.20953 0 1167100 -330.20955 -330.20955 3.6587936 0.077869026 2.3428096 8.5557021 -330.20955 0 1167200 -330.20955 -330.20955 0.47135067 -0.11616343 0.723924 0.80629144 -330.20955 0 1167300 -330.20955 -330.20955 -0.060128386 -0.065077949 0.07169048 -0.18699769 -330.20955 0 1167400 -330.20955 -330.20955 0.0003225905 -0.00014534945 0.00073959068 0.00037353026 -330.20955 0 1167500 -330.20955 -330.20955 4.2870886e-08 4.418526e-08 -2.3908279e-08 1.0833568e-07 -330.20955 0 1167600 -330.20955 -330.20955 1.0719999e-09 -6.7760989e-09 8.6687325e-09 1.3233661e-09 -330.20955 0 1167616 -330.20955 -330.20955 2.3961327e-08 3.3460032e-08 3.1595407e-08 6.8285426e-09 -330.20955 0 Loop time of 0.523598 on 1 procs for 722 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.199554479 -330.20955427 -330.20955427 Force two-norm initial, final = 1.58078 5.97789e-11 Force max component initial, final = 1.51527 4.14799e-11 Final line search alpha, max atom move = 1 4.14799e-11 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4273 | 0.4273 | 0.4273 | 0.0 | 81.61 Neigh | 0.032105 | 0.032105 | 0.032105 | 0.0 | 6.13 Comm | 0.016557 | 0.016557 | 0.016557 | 0.0 | 3.16 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.02 Modify | 0.00062823 | 0.00062823 | 0.00062823 | 0.0 | 0.12 Other | | 0.04688 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 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 : 1167616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1167616 -330.11619 -330.11619 449.21545 32.821436 42.195833 1272.6291 -330.11619 0 1167700 -330.12658 -330.12658 120.88868 73.164803 143.16856 146.33267 -330.12658 0 1167800 -330.12665 -330.12665 -3.4488889 -5.6482296 0.99745022 -5.6958872 -330.12665 0 1167900 -330.12665 -330.12665 0.9095075 1.6232125 0.36650177 0.7388082 -330.12665 0 1168000 -330.12666 -330.12666 0.19041749 0.27998746 0.2367739 0.054491124 -330.12666 0 1168100 -330.12666 -330.12666 -0.069488477 -0.28110483 0.21762458 -0.14498518 -330.12666 0 1168200 -330.12666 -330.12666 -0.0084584056 -0.0079615284 -0.0073723969 -0.010041291 -330.12666 0 1168246 -330.12666 -330.12666 -0.0097478974 -0.025420277 -0.0043364838 0.00051306907 -330.12666 0 Loop time of 0.455814 on 1 procs for 630 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.116190139 -330.126655893 -330.126655893 Force two-norm initial, final = 1.63967 3.71806e-05 Force max component initial, final = 1.57733 3.15246e-05 Final line search alpha, max atom move = 1 3.15246e-05 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36644 | 0.36644 | 0.36644 | 0.0 | 80.39 Neigh | 0.034039 | 0.034039 | 0.034039 | 0.0 | 7.47 Comm | 0.01476 | 0.01476 | 0.01476 | 0.0 | 3.24 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.03 Modify | 0.00050187 | 0.00050187 | 0.00050187 | 0.0 | 0.11 Other | | 0.03996 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 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 : 1168246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1168246 -330.03302 -330.03302 430.07882 -17.355076 49.025493 1258.566 -330.03302 0 1168300 -330.04274 -330.04274 -55.976833 -49.111169 0.78410676 -119.60344 -330.04274 0 1168400 -330.04294 -330.04294 -0.63398528 1.1731547 0.9650265 -4.0401371 -330.04294 0 1168500 -330.04294 -330.04294 0.65946443 0.33472739 0.22684588 1.41682 -330.04294 0 1168600 -330.04294 -330.04294 -1.7879402 -2.48424 -1.42493 -1.4546506 -330.04294 0 1168700 -330.04294 -330.04294 -0.31764967 -0.18674011 -0.45631394 -0.30989496 -330.04294 0 1168800 -330.04294 -330.04294 -0.17198077 0.14234245 -0.44990555 -0.20837921 -330.04294 0 1168900 -330.04294 -330.04294 -0.18005642 -0.005356502 -0.26749982 -0.26731295 -330.04294 0 1169000 -330.04295 -330.04295 0.016889667 0.077544937 -0.023664498 -0.003211439 -330.04295 0 1169100 -330.04295 -330.04295 0.016142102 0.014806968 0.018779101 0.014840236 -330.04295 0 1169198 -330.04295 -330.04295 0.0002204495 0.00027138027 0.00055213569 -0.00016216746 -330.04295 0 Loop time of 0.701608 on 1 procs for 952 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.033023489 -330.042945024 -330.042945024 Force two-norm initial, final = 1.62032 2.00281e-06 Force max component initial, final = 1.5604 6.8475e-07 Final line search alpha, max atom move = 1 6.8475e-07 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57918 | 0.57918 | 0.57918 | 0.0 | 82.55 Neigh | 0.034637 | 0.034637 | 0.034637 | 0.0 | 4.94 Comm | 0.021932 | 0.021932 | 0.021932 | 0.0 | 3.13 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.02 Modify | 0.00082731 | 0.00082731 | 0.00082731 | 0.0 | 0.12 Other | | 0.06487 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 Neighbor list builds = 97 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 : 1169198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1169198 -329.95464 -329.95464 404.5116 -38.103804 53.231218 1198.4074 -329.95464 0 1169200 -329.95551 -329.95551 -23.280275 30.3357 45.464656 -145.64118 -329.95551 0 1169300 -329.96336 -329.96336 -7.9386802 -18.324893 0.16200816 -5.6531554 -329.96336 0 1169400 -329.96338 -329.96338 -0.066095435 0.05430077 -0.22167817 -0.030908904 -329.96338 0 1169500 -329.96338 -329.96338 -0.29275719 -0.31004389 0.43993395 -1.0081616 -329.96338 0 1169600 -329.96338 -329.96338 0.078153957 0.079640644 0.12837129 0.02644994 -329.96338 0 1169700 -329.96338 -329.96338 -0.0026720473 -0.0091406576 -0.00032221943 0.0014467351 -329.96338 0 1169800 -329.96338 -329.96338 1.5823653e-05 0.00018028583 0.00021020823 -0.00034302311 -329.96338 0 1169900 -329.96338 -329.96338 2.8128727e-06 -8.5957069e-07 9.5381048e-06 -2.3991599e-07 -329.96338 0 1169987 -329.96338 -329.96338 -1.5043054e-07 -1.3981219e-07 -1.5570926e-07 -1.5577016e-07 -329.96338 0 Loop time of 0.576087 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 = -329.95463591 -329.963377616 -329.963377616 Force two-norm initial, final = 1.54243 3.24837e-10 Force max component initial, final = 1.4863 1.93169e-10 Final line search alpha, max atom move = 1 1.93169e-10 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47431 | 0.47431 | 0.47431 | 0.0 | 82.33 Neigh | 0.030156 | 0.030156 | 0.030156 | 0.0 | 5.23 Comm | 0.018291 | 0.018291 | 0.018291 | 0.0 | 3.18 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.03 Modify | 0.00074077 | 0.00074077 | 0.00074077 | 0.0 | 0.13 Other | | 0.05243 | | | 9.10 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: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 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 : 1169987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1169987 -329.99189 -329.99189 -136.55025 -46.209175 31.123594 -394.56516 -329.99189 0 1170000 -329.99281 -329.99281 -10.81431 -10.203679 -4.7439894 -17.49526 -329.99281 0 1170100 -329.99291 -329.99291 -4.1086421 -4.7498441 -2.0140205 -5.5620616 -329.99291 0 1170200 -329.99291 -329.99291 -1.9248282 -1.1040063 -1.3643433 -3.3061349 -329.99291 0 1170300 -329.99291 -329.99291 -1.3261859 -0.71409423 -0.5909365 -2.6735269 -329.99291 0 1170400 -329.99292 -329.99292 -0.36068524 -0.30334077 -0.45587745 -0.32283749 -329.99292 0 1170500 -329.99292 -329.99292 -0.38076978 -0.40896952 -0.46469423 -0.2686456 -329.99292 0 1170600 -329.99292 -329.99292 0.054873303 0.057533208 0.063105216 0.043981484 -329.99292 0 1170700 -329.99292 -329.99292 0.0001954867 -0.0013251905 0.0011869307 0.00072471981 -329.99292 0 1170800 -329.99292 -329.99292 7.9396921e-05 0.00010001423 8.2507294e-05 5.5669239e-05 -329.99292 0 1170874 -329.99292 -329.99292 -4.8232364e-08 -4.2160008e-08 -3.6121802e-08 -6.6415282e-08 -329.99292 0 Loop time of 0.59879 on 1 procs for 887 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.991888427 -329.992919487 -329.992919487 Force two-norm initial, final = 0.510827 1.27701e-10 Force max component initial, final = 0.489506 8.24013e-11 Final line search alpha, max atom move = 1 8.24013e-11 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50726 | 0.50726 | 0.50726 | 0.0 | 84.71 Neigh | 0.018234 | 0.018234 | 0.018234 | 0.0 | 3.05 Comm | 0.018045 | 0.018045 | 0.018045 | 0.0 | 3.01 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00074196 | 0.00074196 | 0.00074196 | 0.0 | 0.12 Other | | 0.05436 | | | 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: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 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 : 1170874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1170874 -329.91489 -329.91489 358.83521 -52.28651 55.461453 1073.3307 -329.91489 0 1170900 -329.92152 -329.92152 -33.256569 33.85231 -37.12189 -96.500127 -329.92152 0 1171000 -329.92181 -329.92181 -1.7764356 -2.7807829 -1.4362075 -1.1123163 -329.92181 0 1171100 -329.92182 -329.92182 0.43225762 0.53626493 0.56718752 0.19332042 -329.92182 0 1171200 -329.92182 -329.92182 0.050059573 0.085597909 0.04954663 0.01503418 -329.92182 0 1171300 -329.92182 -329.92182 0.024162785 0.012798098 0.020487213 0.039203043 -329.92182 0 1171328 -329.92182 -329.92182 0.00010351975 0.0013484913 0.00058052221 -0.0016184543 -329.92182 0 Loop time of 0.346546 on 1 procs for 454 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.914886324 -329.921816454 -329.921816454 Force two-norm initial, final = 1.38211 2.71955e-06 Force max component initial, final = 1.33144 2.00734e-06 Final line search alpha, max atom move = 1 2.00734e-06 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28154 | 0.28154 | 0.28154 | 0.0 | 81.24 Neigh | 0.021828 | 0.021828 | 0.021828 | 0.0 | 6.30 Comm | 0.011065 | 0.011065 | 0.011065 | 0.0 | 3.19 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00043678 | 0.00043678 | 0.00043678 | 0.0 | 0.13 Other | | 0.0316 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 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 : 1171328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1171328 -329.85454 -329.85454 316.91309 -51.452168 51.519699 950.67174 -329.85454 0 1171400 -329.85984 -329.85984 -77.545862 -72.931267 -86.267801 -73.438519 -329.85984 0 1171500 -329.85987 -329.85987 0.84024637 1.907671 0.57289563 0.040172462 -329.85987 0 1171600 -329.85987 -329.85987 -0.35408195 -0.59327104 0.2479854 -0.71696021 -329.85987 0 1171700 -329.85987 -329.85987 0.11075908 0.13150614 0.12369822 0.077072867 -329.85987 0 1171800 -329.85987 -329.85987 0.00273363 -0.0020107467 0.0003696852 0.0098419514 -329.85987 0 1171900 -329.85987 -329.85987 3.83985e-07 -2.9864722e-06 -1.3432256e-06 5.4816528e-06 -329.85987 0 1172000 -329.85987 -329.85987 -2.2109163e-07 -3.0615973e-07 -1.3619123e-07 -2.2092391e-07 -329.85987 0 1172100 -329.85987 -329.85987 -2.291324e-08 -3.1232459e-08 -3.5054195e-08 -2.4530656e-09 -329.85987 0 1172113 -329.85987 -329.85987 1.446531e-08 2.0996526e-09 8.5977607e-09 3.2698518e-08 -329.85987 0 Loop time of 0.553632 on 1 procs for 785 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.854543072 -329.859869304 -329.859869304 Force two-norm initial, final = 1.22373 4.37909e-11 Force max component initial, final = 1.17963 4.05683e-11 Final line search alpha, max atom move = 1 4.05683e-11 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46088 | 0.46088 | 0.46088 | 0.0 | 83.25 Neigh | 0.024656 | 0.024656 | 0.024656 | 0.0 | 4.45 Comm | 0.017108 | 0.017108 | 0.017108 | 0.0 | 3.09 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.03 Modify | 0.00065994 | 0.00065994 | 0.00065994 | 0.0 | 0.12 Other | | 0.05019 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3427 ave 3427 max 3427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 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 : 1172113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1172113 -329.80419 -329.80419 262.28883 -57.028099 42.391655 801.50293 -329.80419 0 1172200 -329.8079 -329.8079 0.52396712 -0.42391057 8.1247395 -6.1289275 -329.8079 0 1172300 -329.80792 -329.80792 6.7670184 8.3061082 3.751503 8.2434439 -329.80792 0 1172400 -329.80792 -329.80792 -0.024268524 -0.16225103 0.47090898 -0.38146353 -329.80792 0 1172500 -329.80792 -329.80792 -0.0031993998 -0.0097843641 0.009171521 -0.0089853562 -329.80792 0 1172600 -329.80792 -329.80792 -0.0059951899 -0.0095148702 -0.0025744094 -0.0058962901 -329.80792 0 1172688 -329.80792 -329.80792 -0.0073785743 0.0025687735 -0.012151305 -0.012553191 -329.80792 0 Loop time of 0.433518 on 1 procs for 575 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.804188185 -329.807920181 -329.807920181 Force two-norm initial, final = 1.03211 2.27827e-05 Force max component initial, final = 0.994794 1.55789e-05 Final line search alpha, max atom move = 1 1.55789e-05 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35085 | 0.35085 | 0.35085 | 0.0 | 80.93 Neigh | 0.029452 | 0.029452 | 0.029452 | 0.0 | 6.79 Comm | 0.013806 | 0.013806 | 0.013806 | 0.0 | 3.18 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00050163 | 0.00050163 | 0.00050163 | 0.0 | 0.12 Other | | 0.03882 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14681 ave 14681 max 14681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14681 Ave neighs/atom = 126.56 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 : 1172688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1172688 -329.76362 -329.76362 205.88862 -54.632836 32.214247 640.08445 -329.76362 0 1172700 -329.76569 -329.76569 -10.677184 6.7387967 -3.1353806 -35.634968 -329.76569 0 1172800 -329.76598 -329.76598 1.1620586 -0.36902424 5.5181124 -1.6629124 -329.76598 0 1172900 -329.76598 -329.76598 1.030326 2.0799072 0.47312734 0.53794346 -329.76598 0 1173000 -329.76599 -329.76599 0.89297192 -0.62078268 2.2662228 1.0334757 -329.76599 0 1173100 -329.76599 -329.76599 -0.12068746 -0.15198231 -0.095725373 -0.1143547 -329.76599 0 1173200 -329.76599 -329.76599 -0.0021559076 0.0021423847 -0.00060825362 -0.0080018538 -329.76599 0 1173300 -329.76599 -329.76599 2.0063933e-05 -0.00036225357 0.0017383076 -0.0013158623 -329.76599 0 1173361 -329.76599 -329.76599 -2.9883095e-06 0.00010562719 -2.0487954e-05 -9.4104164e-05 -329.76599 0 Loop time of 0.510757 on 1 procs for 673 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.76362098 -329.765985289 -329.765985289 Force two-norm initial, final = 0.824723 2.47874e-07 Force max component initial, final = 0.794623 1.31165e-07 Final line search alpha, max atom move = 1 1.31165e-07 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42115 | 0.42115 | 0.42115 | 0.0 | 82.46 Neigh | 0.025464 | 0.025464 | 0.025464 | 0.0 | 4.99 Comm | 0.016474 | 0.016474 | 0.016474 | 0.0 | 3.23 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00063753 | 0.00063753 | 0.00063753 | 0.0 | 0.12 Other | | 0.04691 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 1173361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1173361 -329.73284 -329.73284 155.99351 -32.246134 23.348123 476.87853 -329.73284 0 1173400 -329.73409 -329.73409 -12.788854 -21.086373 -15.073554 -2.2066359 -329.73409 0 1173500 -329.73415 -329.73415 -1.4716407 -3.070184 0.43144467 -1.7761828 -329.73415 0 1173600 -329.73415 -329.73415 -0.44038335 -1.2481761 -0.35581392 0.28284001 -329.73415 0 1173700 -329.73415 -329.73415 -0.88367847 -1.8814615 -0.33158674 -0.43798719 -329.73415 0 1173800 -329.73415 -329.73415 0.0015936429 0.0052764844 -0.019899583 0.019404027 -329.73415 0 1173900 -329.73415 -329.73415 -6.1844335e-05 -0.00038404418 -0.00026731872 0.0004658299 -329.73415 0 1174000 -329.73415 -329.73415 -3.1159622e-08 2.1638028e-06 -1.201616e-06 -1.0556657e-06 -329.73415 0 1174035 -329.73415 -329.73415 -2.3767769e-07 7.6867668e-07 -1.1536924e-06 -3.2801731e-07 -329.73415 0 Loop time of 0.485674 on 1 procs for 674 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.732837023 -329.734153048 -329.734153048 Force two-norm initial, final = 0.613586 1.89395e-09 Force max component initial, final = 0.592118 1.43268e-09 Final line search alpha, max atom move = 1 1.43268e-09 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4008 | 0.4008 | 0.4008 | 0.0 | 82.52 Neigh | 0.026006 | 0.026006 | 0.026006 | 0.0 | 5.35 Comm | 0.014897 | 0.014897 | 0.014897 | 0.0 | 3.07 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.0005827 | 0.0005827 | 0.0005827 | 0.0 | 0.12 Other | | 0.04327 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 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 : 1174035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1174035 -329.71238 -329.71238 109.53439 -0.056112606 15.411314 313.24798 -329.71238 0 1174100 -329.71295 -329.71295 3.5099333 11.283488 1.194284 -1.947972 -329.71295 0 1174200 -329.71296 -329.71296 -0.39362005 0.3646974 -1.5095131 -0.036044427 -329.71296 0 1174300 -329.71296 -329.71296 -0.022537538 -0.065292134 0.0089495966 -0.011270078 -329.71296 0 1174400 -329.71296 -329.71296 0.23850586 0.30229497 0.25114652 0.16207609 -329.71296 0 1174500 -329.71296 -329.71296 0.18079587 0.17170747 0.1694236 0.20125653 -329.71296 0 1174600 -329.71296 -329.71296 -0.0089153842 -0.023781231 -0.0022908049 -0.0006741169 -329.71296 0 1174609 -329.71296 -329.71296 0.019086675 0.01656059 0.018685877 0.022013558 -329.71296 0 Loop time of 0.41761 on 1 procs for 574 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.71238108 -329.712959573 -329.712959573 Force two-norm initial, final = 0.402337 4.96505e-05 Force max component initial, final = 0.388998 2.73363e-05 Final line search alpha, max atom move = 1 2.73363e-05 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34679 | 0.34679 | 0.34679 | 0.0 | 83.04 Neigh | 0.019166 | 0.019166 | 0.019166 | 0.0 | 4.59 Comm | 0.01298 | 0.01298 | 0.01298 | 0.0 | 3.11 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00049567 | 0.00049567 | 0.00049567 | 0.0 | 0.12 Other | | 0.03808 | | | 9.12 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: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 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 : 1174609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1174609 -329.70298 -329.70298 54.660025 12.650012 7.2232648 144.1068 -329.70298 0 1174700 -329.70311 -329.70311 -4.7052018 -3.0147234 -5.1467261 -5.954156 -329.70311 0 1174800 -329.70311 -329.70311 -0.44670579 -0.53173634 -0.48083631 -0.32754471 -329.70311 0 1174900 -329.70311 -329.70311 -0.15562336 -0.13887454 0.0073473349 -0.33534287 -329.70311 0 1175000 -329.70311 -329.70311 0.22895475 -0.24591547 0.77372212 0.15905759 -329.70311 0 1175100 -329.70311 -329.70311 0.03700227 0.017593586 0.052122907 0.041290318 -329.70311 0 1175200 -329.70311 -329.70311 0.11792906 0.30809581 -0.043014349 0.088705727 -329.70311 0 1175300 -329.70311 -329.70311 0.016250044 0.015084545 0.019662386 0.014003202 -329.70311 0 1175400 -329.70311 -329.70311 -0.0024023354 0.00083808734 -0.0044686392 -0.0035764544 -329.70311 0 1175500 -329.70311 -329.70311 -0.00018583089 -0.00015579156 -0.00020837995 -0.00019332115 -329.70311 0 1175600 -329.70311 -329.70311 -9.8523606e-06 -8.0220527e-06 -1.4791213e-05 -6.7438157e-06 -329.70311 0 1175695 -329.70311 -329.70311 1.1222275e-09 -7.5924831e-09 -1.9821149e-09 1.294128e-08 -329.70311 0 Loop time of 0.762927 on 1 procs for 1086 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.702976974 -329.703111479 -329.703111479 Force two-norm initial, final = 0.186268 2.66007e-11 Force max component initial, final = 0.178972 1.60723e-11 Final line search alpha, max atom move = 1 1.60723e-11 Iterations, force evaluations = 1086 2172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65836 | 0.65836 | 0.65836 | 0.0 | 86.29 Neigh | 0.0088701 | 0.0088701 | 0.0088701 | 0.0 | 1.16 Comm | 0.022453 | 0.022453 | 0.022453 | 0.0 | 2.94 Output | 0.0001955 | 0.0001955 | 0.0001955 | 0.0 | 0.03 Modify | 0.00094604 | 0.00094604 | 0.00094604 | 0.0 | 0.12 Other | | 0.07211 | | | 9.45 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: 14674 ave 14674 max 14674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14674 Ave neighs/atom = 126.5 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 : 1175695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175695 -329.70496 -329.70496 -11.03803 -2.2847181 -1.4036291 -29.425742 -329.70496 0 1175700 -329.70497 -329.70497 -7.3527388 -7.0901939 -13.766814 -1.2012083 -329.70497 0 1175800 -329.70498 -329.70498 -0.063734476 0.44938098 1.0978162 -1.7384006 -329.70498 0 1175900 -329.70498 -329.70498 -0.068830815 -0.054965777 -0.13542056 -0.01610611 -329.70498 0 1176000 -329.70498 -329.70498 -0.0056075994 0.014663677 0.023956983 -0.055443458 -329.70498 0 1176100 -329.70498 -329.70498 -0.00065123911 -0.0078689657 0.0052771868 0.00063806159 -329.70498 0 1176200 -329.70498 -329.70498 -9.3234079e-05 1.0790849e-05 -0.00025384784 -3.6645247e-05 -329.70498 0 1176259 -329.70498 -329.70498 2.2255481e-05 2.8025122e-05 1.847293e-05 2.0268391e-05 -329.70498 0 Loop time of 0.407859 on 1 procs for 564 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.704956682 -329.704976168 -329.704976168 Force two-norm initial, final = 0.0410449 5.94455e-08 Force max component initial, final = 0.0365469 3.4807e-08 Final line search alpha, max atom move = 1 3.4807e-08 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35197 | 0.35197 | 0.35197 | 0.0 | 86.30 Neigh | 0.004463 | 0.004463 | 0.004463 | 0.0 | 1.09 Comm | 0.011987 | 0.011987 | 0.011987 | 0.0 | 2.94 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00048685 | 0.00048685 | 0.00048685 | 0.0 | 0.12 Other | | 0.03886 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 1176259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1176259 -329.71819 -329.71819 -71.686929 -10.90101 -9.3781956 -194.78158 -329.71819 0 1176300 -329.71843 -329.71843 6.5493707 2.4873933 4.5003035 12.660415 -329.71843 0 1176400 -329.71843 -329.71843 -0.66578792 -0.64960063 -0.4273717 -0.92039144 -329.71843 0 1176500 -329.71843 -329.71843 -0.52827576 -0.24840116 -0.88723002 -0.4491961 -329.71843 0 1176531 -329.71843 -329.71843 0.058316888 0.034764747 0.029601066 0.11058485 -329.71843 0 Loop time of 0.197573 on 1 procs for 272 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 = -329.718185133 -329.718431412 -329.718431412 Force two-norm initial, final = 0.251073 0.000160291 Force max component initial, final = 0.241917 0.000137346 Final line search alpha, max atom move = 1 0.000137346 Iterations, force evaluations = 272 544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16436 | 0.16436 | 0.16436 | 0.0 | 83.19 Neigh | 0.0087366 | 0.0087366 | 0.0087366 | 0.0 | 4.42 Comm | 0.00612 | 0.00612 | 0.00612 | 0.0 | 3.10 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.03 Modify | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.12 Other | | 0.01806 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1176531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1176531 -329.74213 -329.74213 -117.07907 9.3583281 -15.974086 -344.62144 -329.74213 0 1176600 -329.74288 -329.74288 -9.0240931 -11.405155 -10.94062 -4.7265041 -329.74288 0 1176700 -329.74289 -329.74289 -4.8237797 -3.6672456 -4.8014635 -6.00263 -329.74289 0 1176800 -329.74289 -329.74289 0.51201261 0.790553 0.029672833 0.715812 -329.74289 0 1176900 -329.74289 -329.74289 -0.40318279 -0.10440349 -0.46326352 -0.64188137 -329.74289 0 1177000 -329.74289 -329.74289 0.09939334 0.074454385 0.076432617 0.14729302 -329.74289 0 1177100 -329.74289 -329.74289 0.013330984 0.018150698 0.012532957 0.0093092961 -329.74289 0 1177173 -329.74289 -329.74289 -0.042355149 -0.05552659 -0.062796048 -0.0087428087 -329.74289 0 Loop time of 0.444327 on 1 procs for 642 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 = -329.742134433 -329.742890536 -329.742890536 Force two-norm initial, final = 0.443119 0.000105887 Force max component initial, final = 0.427989 7.79784e-05 Final line search alpha, max atom move = 1 7.79784e-05 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36741 | 0.36741 | 0.36741 | 0.0 | 82.69 Neigh | 0.024096 | 0.024096 | 0.024096 | 0.0 | 5.42 Comm | 0.013626 | 0.013626 | 0.013626 | 0.0 | 3.07 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00048447 | 0.00048447 | 0.00048447 | 0.0 | 0.11 Other | | 0.03862 | | | 8.69 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: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 71 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1177173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1177173 -329.77611 -329.77611 -156.82497 37.648034 -22.195177 -485.92775 -329.77611 0 1177200 -329.77755 -329.77755 -3.8687808 -1.851418 -1.8911341 -7.8637903 -329.77755 0 1177300 -329.77763 -329.77763 0.13122895 -5.6577326 3.1742161 2.8772033 -329.77763 0 1177400 -329.77763 -329.77763 -0.1583764 -0.036955099 -0.19727774 -0.24089637 -329.77763 0 1177500 -329.77763 -329.77763 -0.012682817 -0.010396705 -0.013791821 -0.013859926 -329.77763 0 1177584 -329.77763 -329.77763 4.7768537e-06 8.0303903e-05 9.281968e-05 -0.00015879302 -329.77763 0 Loop time of 0.309435 on 1 procs for 411 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.776109984 -329.777632455 -329.777632455 Force two-norm initial, final = 0.626051 7.09173e-07 Force max component initial, final = 0.603415 1.97198e-07 Final line search alpha, max atom move = 1 1.97198e-07 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24795 | 0.24795 | 0.24795 | 0.0 | 80.13 Neigh | 0.024373 | 0.024373 | 0.024373 | 0.0 | 7.88 Comm | 0.009784 | 0.009784 | 0.009784 | 0.0 | 3.16 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.02 Modify | 0.00033307 | 0.00033307 | 0.00033307 | 0.0 | 0.11 Other | | 0.02692 | | | 8.70 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: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 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 : 1177584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1177584 -329.81981 -329.81981 -202.33524 48.673131 -29.241721 -626.43713 -329.81981 0 1177600 -329.82213 -329.82213 5.3966226 -0.76248279 -1.4253849 18.377735 -329.82213 0 1177700 -329.82239 -329.82239 0.72213806 -7.4036072 2.927498 6.6425233 -329.82239 0 1177800 -329.82239 -329.82239 0.21105141 -0.34370928 2.1950517 -1.2181882 -329.82239 0 1177900 -329.82239 -329.82239 -0.1262566 -0.32832853 -0.12839052 0.077949265 -329.82239 0 1178000 -329.82239 -329.82239 -0.00088812969 -6.7401419e-05 -0.0032847705 0.00068778282 -329.82239 0 1178007 -329.82239 -329.82239 0.0034332943 0.01062043 0.0020861842 -0.0024067317 -329.82239 0 Loop time of 0.302985 on 1 procs for 423 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.819813229 -329.822393935 -329.822393935 Force two-norm initial, final = 0.806803 1.3813e-05 Force max component initial, final = 0.777785 1.31826e-05 Final line search alpha, max atom move = 1 1.31826e-05 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2455 | 0.2455 | 0.2455 | 0.0 | 81.03 Neigh | 0.021781 | 0.021781 | 0.021781 | 0.0 | 7.19 Comm | 0.0095387 | 0.0095387 | 0.0095387 | 0.0 | 3.15 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.03 Modify | 0.00034833 | 0.00034833 | 0.00034833 | 0.0 | 0.11 Other | | 0.02572 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1178007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1178007 -329.87355 -329.87355 -254.13397 40.662029 -37.722023 -765.34191 -329.87355 0 1178100 -329.87747 -329.87747 3.6208868 -7.4166127 9.8003071 8.4789659 -329.87747 0 1178200 -329.87749 -329.87749 -1.6442218 -0.20390173 -2.3621113 -2.3666525 -329.87749 0 1178300 -329.87749 -329.87749 -0.20909854 -0.13826449 -0.55916157 0.070130437 -329.87749 0 1178400 -329.87749 -329.87749 0.1011354 0.093509959 0.11388905 0.096007186 -329.87749 0 1178500 -329.87749 -329.87749 -0.0017491227 0.00017723752 -0.0050119331 -0.00041267262 -329.87749 0 1178503 -329.87749 -329.87749 0.0034590437 0.0018803728 0.0023723509 0.0061244073 -329.87749 0 Loop time of 0.391217 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 = -329.873551905 -329.877492471 -329.877492471 Force two-norm initial, final = 0.983972 8.5154e-06 Force max component initial, final = 0.950072 7.60349e-06 Final line search alpha, max atom move = 1 7.60349e-06 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31169 | 0.31169 | 0.31169 | 0.0 | 79.67 Neigh | 0.032008 | 0.032008 | 0.032008 | 0.0 | 8.18 Comm | 0.01265 | 0.01265 | 0.01265 | 0.0 | 3.23 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00044298 | 0.00044298 | 0.00044298 | 0.0 | 0.11 Other | | 0.03433 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1178503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1178503 -329.93774 -329.93774 -301.3336 30.873176 -45.063615 -889.81037 -329.93774 0 1178600 -329.94318 -329.94318 -2.2938403 -2.8159381 -5.0684225 1.0028395 -329.94318 0 1178700 -329.94321 -329.94321 -0.86696261 -1.1407065 -3.1890477 1.7288663 -329.94321 0 1178800 -329.94321 -329.94321 -1.5198249 -0.81700192 -2.2027349 -1.5397377 -329.94321 0 1178900 -329.94321 -329.94321 -0.012883964 -0.089298685 0.028425618 0.022221176 -329.94321 0 1178909 -329.94321 -329.94321 -0.019833785 -0.041412191 0.026716314 -0.044805477 -329.94321 0 Loop time of 0.31677 on 1 procs for 406 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 = -329.937736143 -329.943208244 -329.943208244 Force two-norm initial, final = 1.14309 8.77406e-05 Force max component initial, final = 1.10432 5.56145e-05 Final line search alpha, max atom move = 1 5.56145e-05 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24731 | 0.24731 | 0.24731 | 0.0 | 78.07 Neigh | 0.031671 | 0.031671 | 0.031671 | 0.0 | 10.00 Comm | 0.010354 | 0.010354 | 0.010354 | 0.0 | 3.27 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.02 Modify | 0.00039005 | 0.00039005 | 0.00039005 | 0.0 | 0.12 Other | | 0.02698 | | | 8.52 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: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1178909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1178909 -330.0117 -330.0117 -331.322 33.182721 -47.673363 -979.47535 -330.0117 0 1179000 -330.01853 -330.01853 0.45681052 4.2074968 -4.8292528 1.9921876 -330.01853 0 1179100 -330.01858 -330.01858 -2.6086679 2.2706843 -5.1970611 -4.8996268 -330.01858 0 1179200 -330.01858 -330.01858 -0.37265356 -1.2061253 0.099556625 -0.011392038 -330.01858 0 1179300 -330.01858 -330.01858 -0.037759369 -0.032611306 -0.03677255 -0.043894251 -330.01858 0 1179400 -330.01858 -330.01858 -7.0765821e-05 -0.00024771643 2.6930052e-05 8.4889187e-06 -330.01858 0 1179500 -330.01858 -330.01858 -7.2886249e-07 -4.2001088e-06 -5.3489715e-06 7.3624928e-06 -330.01858 0 1179600 -330.01858 -330.01858 -8.3235848e-07 3.086423e-07 -6.3090624e-08 -2.7426271e-06 -330.01858 0 1179700 -330.01858 -330.01858 8.6982349e-12 -4.4465836e-09 4.2808518e-09 1.9182643e-10 -330.01858 0 Loop time of 0.574798 on 1 procs for 791 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.011703546 -330.018578912 -330.018578912 Force two-norm initial, final = 1.25878 1.39457e-11 Force max component initial, final = 1.21526 5.51428e-12 Final line search alpha, max atom move = 1 5.51428e-12 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47556 | 0.47556 | 0.47556 | 0.0 | 82.73 Neigh | 0.029339 | 0.029339 | 0.029339 | 0.0 | 5.10 Comm | 0.017582 | 0.017582 | 0.017582 | 0.0 | 3.06 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00067782 | 0.00067782 | 0.00067782 | 0.0 | 0.12 Other | | 0.0515 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 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 : 1179700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1179700 -330.09268 -330.09268 -342.79429 37.954602 -46.323854 -1020.0136 -330.09268 0 1179800 -330.10047 -330.10047 -9.6918398 -28.118458 14.070655 -15.027717 -330.10047 0 1179900 -330.10054 -330.10054 0.30136164 0.1483753 -3.6289834e-05 0.75574591 -330.10054 0 1180000 -330.10054 -330.10054 0.27419182 0.038145862 0.79471009 -0.010280479 -330.10054 0 1180100 -330.10054 -330.10054 0.3116985 0.1835544 0.49479434 0.25674675 -330.10054 0 1180200 -330.10054 -330.10054 0.24351133 0.25841348 0.25293661 0.2191839 -330.10054 0 1180285 -330.10054 -330.10054 -0.0017814879 -0.018181566 0.02228638 -0.0094492778 -330.10054 0 Loop time of 0.441431 on 1 procs for 585 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.092679362 -330.100540226 -330.100540226 Force two-norm initial, final = 1.31258 3.94396e-05 Force max component initial, final = 1.26517 2.7635e-05 Final line search alpha, max atom move = 1 2.7635e-05 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34228 | 0.34228 | 0.34228 | 0.0 | 77.54 Neigh | 0.047955 | 0.047955 | 0.047955 | 0.0 | 10.86 Comm | 0.014498 | 0.014498 | 0.014498 | 0.0 | 3.28 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00048065 | 0.00048065 | 0.00048065 | 0.0 | 0.11 Other | | 0.03613 | | | 8.19 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: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 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 : 1180285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180285 -330.17587 -330.17587 -343.17534 24.651955 -44.171621 -1010.0064 -330.17587 0 1180300 -330.18326 -330.18326 -32.364827 -23.970298 -55.771858 -17.352326 -330.18326 0 1180400 -330.18411 -330.18411 15.170387 4.610639 23.886152 17.014369 -330.18411 0 1180500 -330.18412 -330.18412 -1.3235221 -1.9528512 -2.5991723 0.58145732 -330.18412 0 1180600 -330.18412 -330.18412 0.08036107 0.23567023 0.08890804 -0.083495059 -330.18412 0 1180700 -330.18412 -330.18412 0.001329305 0.011110058 -0.010915423 0.0037932802 -330.18412 0 1180800 -330.18412 -330.18412 -0.0092603652 0.0049751081 0.0084536474 -0.041209851 -330.18412 0 1180900 -330.18412 -330.18412 5.8644952e-05 -0.0012832333 -0.0015802387 0.0030394068 -330.18412 0 1181000 -330.18412 -330.18412 -1.0093231e-05 -0.0017834321 0.0018565731 -0.00010342064 -330.18412 0 1181100 -330.18412 -330.18412 -2.603479e-07 -7.1526961e-07 -9.589737e-08 3.0123292e-08 -330.18412 0 1181200 -330.18412 -330.18412 -2.1524511e-09 -1.0575345e-09 -1.6314413e-09 -3.7683776e-09 -330.18412 0 1181237 -330.18412 -330.18412 1.1657293e-08 9.4224764e-09 2.1641292e-08 3.9081123e-09 -330.18412 0 Loop time of 0.702268 on 1 procs for 952 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.17586593 -330.184119626 -330.184119626 Force two-norm initial, final = 1.30154 3.01094e-11 Force max component initial, final = 1.25238 2.68273e-11 Final line search alpha, max atom move = 1 2.68273e-11 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57825 | 0.57825 | 0.57825 | 0.0 | 82.34 Neigh | 0.039064 | 0.039064 | 0.039064 | 0.0 | 5.56 Comm | 0.021726 | 0.021726 | 0.021726 | 0.0 | 3.09 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.02 Modify | 0.00081229 | 0.00081229 | 0.00081229 | 0.0 | 0.12 Other | | 0.06224 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14753 ave 14753 max 14753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14753 Ave neighs/atom = 127.181 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 : 1181237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1181237 -330.25515 -330.25515 -333.30413 -12.243496 -40.702545 -946.96636 -330.25515 0 1181300 -330.2629 -330.2629 8.4907669 7.6595305 15.109966 2.7028036 -330.2629 0 1181400 -330.26302 -330.26302 0.6464723 2.6032867 0.83014715 -1.494017 -330.26302 0 1181500 -330.26302 -330.26302 0.18270493 0.28641337 0.028774787 0.23292663 -330.26302 0 1181600 -330.26302 -330.26302 -0.39803095 -0.42163742 -0.3781138 -0.39434163 -330.26302 0 1181638 -330.26302 -330.26302 -0.023403481 -0.022298236 -0.051242292 0.0033300847 -330.26302 0 Loop time of 0.310805 on 1 procs for 401 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.255154116 -330.263021385 -330.263021385 Force two-norm initial, final = 1.22225 7.06601e-05 Force max component initial, final = 1.17386 6.35028e-05 Final line search alpha, max atom move = 1 6.35028e-05 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24651 | 0.24651 | 0.24651 | 0.0 | 79.31 Neigh | 0.027542 | 0.027542 | 0.027542 | 0.0 | 8.86 Comm | 0.0099437 | 0.0099437 | 0.0099437 | 0.0 | 3.20 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.03 Modify | 0.00036263 | 0.00036263 | 0.00036263 | 0.0 | 0.12 Other | | 0.02637 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 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 : 1181638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1181638 -330.32356 -330.32356 -301.60643 -60.837283 -30.722778 -813.25922 -330.32356 0 1181700 -330.32977 -330.32977 -67.254208 -54.909706 -66.503312 -80.349605 -330.32977 0 1181800 -330.32996 -330.32996 -0.80064128 -3.4942175 -1.6929296 2.7852233 -330.32996 0 1181900 -330.32997 -330.32997 1.2967286 3.9468829 0.37555407 -0.43225125 -330.32997 0 1182000 -330.32997 -330.32997 -0.030194526 0.0051374238 -0.12275162 0.027030617 -330.32997 0 1182072 -330.32997 -330.32997 -0.0053603086 -0.0083687362 -0.0046520332 -0.0030601564 -330.32997 0 Loop time of 0.355385 on 1 procs for 434 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.323559961 -330.329968343 -330.329968343 Force two-norm initial, final = 1.05377 1.68534e-05 Force max component initial, final = 1.00783 1.03662e-05 Final line search alpha, max atom move = 1 1.03662e-05 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26836 | 0.26836 | 0.26836 | 0.0 | 75.51 Neigh | 0.0449 | 0.0449 | 0.0449 | 0.0 | 12.63 Comm | 0.012246 | 0.012246 | 0.012246 | 0.0 | 3.45 Output | 6.5327e-05 | 6.5327e-05 | 6.5327e-05 | 0.0 | 0.02 Modify | 0.00039935 | 0.00039935 | 0.00039935 | 0.0 | 0.11 Other | | 0.02941 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 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 : 1182072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182072 -330.37364 -330.37364 -225.55889 -95.796788 -6.1345451 -574.74533 -330.37364 0 1182100 -330.37711 -330.37711 4.1973445 25.823138 17.167276 -30.398381 -330.37711 0 1182200 -330.37734 -330.37734 -4.4045446 0.85779393 -11.912292 -2.1591361 -330.37734 0 1182300 -330.37734 -330.37734 -0.086826627 0.72415466 -0.093545332 -0.89108921 -330.37734 0 1182400 -330.37734 -330.37734 0.36492707 0.31740353 0.22097381 0.55640387 -330.37734 0 1182500 -330.37734 -330.37734 0.18052654 -0.20114399 0.44239326 0.30033035 -330.37734 0 1182600 -330.37734 -330.37734 0.039915961 0.12592116 -0.004962937 -0.0012103373 -330.37734 0 1182700 -330.37734 -330.37734 0.047086799 -0.0016677326 0.12494603 0.017982103 -330.37734 0 1182800 -330.37734 -330.37734 0.24672534 0.41327949 0.49354066 -0.16664413 -330.37734 0 1182900 -330.37734 -330.37734 0.077669129 0.075395509 0.054938782 0.1026731 -330.37734 0 1182927 -330.37734 -330.37734 -0.00083699368 0.0018567848 -0.00033420987 -0.004033556 -330.37734 0 Loop time of 0.610949 on 1 procs for 855 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.373635062 -330.377340825 -330.377340825 Force two-norm initial, final = 0.753315 8.56783e-06 Force max component initial, final = 0.712063 4.99802e-06 Final line search alpha, max atom move = 1 4.99802e-06 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50907 | 0.50907 | 0.50907 | 0.0 | 83.32 Neigh | 0.028681 | 0.028681 | 0.028681 | 0.0 | 4.69 Comm | 0.018544 | 0.018544 | 0.018544 | 0.0 | 3.04 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.03 Modify | 0.00067782 | 0.00067782 | 0.00067782 | 0.0 | 0.11 Other | | 0.05382 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 82 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1182927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182927 -330.39908 -330.39908 -90.980076 -94.494322 38.117864 -216.56377 -330.39908 0 1183000 -330.39982 -330.39982 -0.23273964 2.1988094 -4.427092 1.5300637 -330.39982 0 1183100 -330.39984 -330.39984 -0.12684642 3.8892 6.1099055 -10.379645 -330.39984 0 1183200 -330.39984 -330.39984 -0.93945011 -1.0775391 -1.9781228 0.23731164 -330.39984 0 1183300 -330.39984 -330.39984 -0.20402061 -2.9663351 1.7936557 0.56061754 -330.39984 0 1183400 -330.39984 -330.39984 0.0007356855 -0.013738547 0.0013229485 0.014622655 -330.39984 0 1183500 -330.39984 -330.39984 0.0044147508 -0.0004192472 0.0056945562 0.0079689432 -330.39984 0 1183600 -330.39984 -330.39984 1.5276696e-07 -4.7281899e-06 2.1307729e-07 4.9734135e-06 -330.39984 0 1183700 -330.39984 -330.39984 -7.5198663e-08 -5.2307596e-08 -7.5021371e-08 -9.8267022e-08 -330.39984 0 1183800 -330.39984 -330.39984 7.8630787e-09 9.0375032e-09 3.8111365e-09 1.0740596e-08 -330.39984 0 1183900 -330.39984 -330.39984 -1.2428611e-09 -2.8612125e-09 -2.6548101e-10 -6.0188991e-10 -330.39984 0 1183902 -330.39984 -330.39984 -6.4330001e-10 3.8758232e-11 -7.9931151e-10 -1.1693467e-09 -330.39984 0 Loop time of 0.673842 on 1 procs for 975 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.399083003 -330.399840009 -330.399840009 Force two-norm initial, final = 0.310865 2.4414e-12 Force max component initial, final = 0.268246 1.44849e-12 Final line search alpha, max atom move = 1 1.44849e-12 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57493 | 0.57493 | 0.57493 | 0.0 | 85.32 Neigh | 0.017087 | 0.017087 | 0.017087 | 0.0 | 2.54 Comm | 0.019861 | 0.019861 | 0.019861 | 0.0 | 2.95 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.03 Modify | 0.00082135 | 0.00082135 | 0.00082135 | 0.0 | 0.12 Other | | 0.06094 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 53 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1183902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1183902 -330.39621 -330.39621 92.252836 -71.763234 107.10174 241.42001 -330.39621 0 1184000 -330.39681 -330.39681 0.69871764 1.2584504 3.0623865 -2.224684 -330.39681 0 1184100 -330.39682 -330.39682 -0.57315745 -0.21350845 -0.81339714 -0.69256675 -330.39682 0 1184200 -330.39682 -330.39682 -0.52232809 -0.55512432 -0.38165642 -0.63020354 -330.39682 0 1184300 -330.39682 -330.39682 0.012347846 -0.17620185 -0.28050987 0.49375526 -330.39682 0 1184400 -330.39682 -330.39682 -0.023339851 -0.1690544 -0.26579877 0.36483362 -330.39682 0 1184500 -330.39682 -330.39682 0.17380738 0.35367333 0.3587089 -0.19096008 -330.39682 0 1184600 -330.39682 -330.39682 0.0048649251 -0.015998185 -0.033807147 0.064400108 -330.39682 0 1184700 -330.39682 -330.39682 0.045777947 0.045799603 0.039847345 0.051686892 -330.39682 0 1184769 -330.39682 -330.39682 7.845149e-05 -0.00040359261 0.0005006791 0.00013826798 -330.39682 0 Loop time of 0.608431 on 1 procs for 867 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.3962108 -330.396816478 -330.396816478 Force two-norm initial, final = 0.35217 1.59909e-06 Force max component initial, final = 0.299006 6.20084e-07 Final line search alpha, max atom move = 1 6.20084e-07 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51545 | 0.51545 | 0.51545 | 0.0 | 84.72 Neigh | 0.019068 | 0.019068 | 0.019068 | 0.0 | 3.13 Comm | 0.018205 | 0.018205 | 0.018205 | 0.0 | 2.99 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00072002 | 0.00072002 | 0.00072002 | 0.0 | 0.12 Other | | 0.05485 | | | 9.02 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: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 54 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1184769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184769 -330.36844 -330.36844 209.5588 -86.432599 157.37513 557.73387 -330.36844 0 1184800 -330.37081 -330.37081 37.058975 21.619421 65.181436 24.376069 -330.37081 0 1184900 -330.3709 -330.3709 -0.46114837 0.36330033 -0.33554848 -1.411197 -330.3709 0 1185000 -330.3709 -330.3709 -0.63192869 -1.6286956 0.79315423 -1.0602447 -330.3709 0 1185100 -330.3709 -330.3709 -0.1979559 0.072015749 -0.18943361 -0.47644985 -330.3709 0 1185200 -330.3709 -330.3709 -0.00024922076 -0.012910579 -0.0049629235 0.017125841 -330.3709 0 1185300 -330.3709 -330.3709 -0.00042133008 -0.00015218525 0.00057745035 -0.0016892553 -330.3709 0 1185373 -330.3709 -330.3709 0.0051123892 0.0041881406 0.0057134638 0.0054355633 -330.3709 0 Loop time of 0.517121 on 1 procs for 604 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 = -330.368437333 -330.370904418 -330.370904418 Force two-norm initial, final = 0.753661 1.10903e-05 Force max component initial, final = 0.690819 7.077e-06 Final line search alpha, max atom move = 1 7.077e-06 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42342 | 0.42342 | 0.42342 | 0.0 | 81.88 Neigh | 0.030983 | 0.030983 | 0.030983 | 0.0 | 5.99 Comm | 0.01591 | 0.01591 | 0.01591 | 0.0 | 3.08 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.02 Modify | 0.00056696 | 0.00056696 | 0.00056696 | 0.0 | 0.11 Other | | 0.04613 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3432 ave 3432 max 3432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14788 ave 14788 max 14788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14788 Ave neighs/atom = 127.483 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 : 1185373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185373 -330.32465 -330.32465 257.69434 -114.53295 176.2323 711.38366 -330.32465 0 1185400 -330.32825 -330.32825 -76.120494 -69.647783 -45.705609 -113.00809 -330.32825 0 1185500 -330.32844 -330.32844 -4.2018406 5.2940246 -9.386326 -8.5132204 -330.32844 0 1185600 -330.32844 -330.32844 0.014809833 0.28859399 0.5906057 -0.83477019 -330.32844 0 1185700 -330.32844 -330.32844 0.010507921 -0.020864457 0.032401419 0.0199868 -330.32844 0 1185800 -330.32844 -330.32844 9.8130678e-06 0.00042764302 0.00033196653 -0.00073017034 -330.32844 0 1185815 -330.32844 -330.32844 0.00038129696 0.00045092435 0.00044751789 0.00024544864 -330.32844 0 Loop time of 0.342644 on 1 procs for 442 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 = -330.324650653 -330.32844081 -330.32844081 Force two-norm initial, final = 0.954676 1.07353e-06 Force max component initial, final = 0.881261 5.58864e-07 Final line search alpha, max atom move = 1 5.58864e-07 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27891 | 0.27891 | 0.27891 | 0.0 | 81.40 Neigh | 0.021544 | 0.021544 | 0.021544 | 0.0 | 6.29 Comm | 0.010882 | 0.010882 | 0.010882 | 0.0 | 3.18 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.03 Modify | 0.00041151 | 0.00041151 | 0.00041151 | 0.0 | 0.12 Other | | 0.03079 | | | 8.99 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: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 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 : 1185815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185815 -330.2723 -330.2723 269.5611 -133.1141 175.78011 766.01729 -330.2723 0 1185900 -330.27652 -330.27652 0.98896328 1.7451482 0.53466772 0.68707389 -330.27652 0 1186000 -330.27653 -330.27653 -0.57903894 -0.083980483 -1.3364145 -0.31672187 -330.27653 0 1186100 -330.27653 -330.27653 -0.76607274 -0.66252473 -0.37145874 -1.2642348 -330.27653 0 1186200 -330.27653 -330.27653 -0.055898009 0.36469613 -0.32714469 -0.20524547 -330.27653 0 1186300 -330.27653 -330.27653 -0.004567953 0.0096130801 -0.024025308 0.00070836872 -330.27653 0 1186384 -330.27653 -330.27653 -9.9595893e-05 0.00074476947 -0.0021514356 0.0011078785 -330.27653 0 Loop time of 0.411555 on 1 procs for 569 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.27229528 -330.276530509 -330.276530509 Force two-norm initial, final = 1.02581 3.68607e-06 Force max component initial, final = 0.949105 2.66586e-06 Final line search alpha, max atom move = 1 2.66586e-06 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34143 | 0.34143 | 0.34143 | 0.0 | 82.96 Neigh | 0.020469 | 0.020469 | 0.020469 | 0.0 | 4.97 Comm | 0.012701 | 0.012701 | 0.012701 | 0.0 | 3.09 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00048685 | 0.00048685 | 0.00048685 | 0.0 | 0.12 Other | | 0.03638 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14796 ave 14796 max 14796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14796 Ave neighs/atom = 127.552 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 : 1186384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1186384 -330.21741 -330.21741 261.82863 -133.21621 164.11951 754.58258 -330.21741 0 1186400 -330.22101 -330.22101 -119.50868 2.8601842 -222.52475 -138.86149 -330.22101 0 1186500 -330.2214 -330.2214 -1.9911177 0.18090948 -5.2284198 -0.92584271 -330.2214 0 1186600 -330.2214 -330.2214 -0.19458483 -0.26497915 -0.24347399 -0.075301364 -330.2214 0 1186700 -330.2214 -330.2214 -0.11543077 -0.30008882 -0.056267943 0.010064454 -330.2214 0 1186800 -330.2214 -330.2214 0.0046922204 -0.0019186541 0.012920661 0.0030746541 -330.2214 0 1186900 -330.2214 -330.2214 -0.001147384 -0.00035433098 -0.0028282071 -0.00025961399 -330.2214 0 1187000 -330.2214 -330.2214 2.6139455e-05 -2.3333621e-05 6.9511688e-05 3.2240298e-05 -330.2214 0 1187016 -330.2214 -330.2214 0.00022668275 -9.5145188e-05 0.00087368307 -9.8489631e-05 -330.2214 0 Loop time of 0.438012 on 1 procs for 632 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 = -330.217408596 -330.221401339 -330.221401339 Force two-norm initial, final = 1.00811 1.11127e-06 Force max component initial, final = 0.935106 1.0828e-06 Final line search alpha, max atom move = 1 1.0828e-06 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36184 | 0.36184 | 0.36184 | 0.0 | 82.61 Neigh | 0.023917 | 0.023917 | 0.023917 | 0.0 | 5.46 Comm | 0.01354 | 0.01354 | 0.01354 | 0.0 | 3.09 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.03 Modify | 0.00050449 | 0.00050449 | 0.00050449 | 0.0 | 0.12 Other | | 0.0381 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14776 ave 14776 max 14776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14776 Ave neighs/atom = 127.379 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 : 1187016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187016 -330.16476 -330.16476 243.74135 -112.0614 146.6346 696.65084 -330.16476 0 1187100 -330.16807 -330.16807 -0.78831076 -3.0622578 -0.087230513 0.784556 -330.16807 0 1187200 -330.1681 -330.1681 -0.087450002 0.75378021 -0.7797919 -0.23633831 -330.1681 0 1187300 -330.1681 -330.1681 -0.48277616 -0.64109981 -0.45041575 -0.35681292 -330.1681 0 1187400 -330.1681 -330.1681 0.090660388 0.072972792 -0.061743876 0.26075225 -330.1681 0 1187500 -330.1681 -330.1681 -0.0010614096 -0.0010088533 -0.0011860473 -0.0009893284 -330.1681 0 1187600 -330.1681 -330.1681 -0.00019727573 -0.00021404972 -0.00017597383 -0.00020180365 -330.1681 0 1187689 -330.1681 -330.1681 6.2785059e-08 1.4226171e-06 1.2679314e-07 -1.361055e-06 -330.1681 0 Loop time of 0.476606 on 1 procs for 673 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.164764568 -330.168095762 -330.168095762 Force two-norm initial, final = 0.926921 2.83513e-09 Force max component initial, final = 0.863469 1.76392e-09 Final line search alpha, max atom move = 1 1.76392e-09 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4005 | 0.4005 | 0.4005 | 0.0 | 84.03 Neigh | 0.018343 | 0.018343 | 0.018343 | 0.0 | 3.85 Comm | 0.014336 | 0.014336 | 0.014336 | 0.0 | 3.01 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.02 Modify | 0.00055099 | 0.00055099 | 0.00055099 | 0.0 | 0.12 Other | | 0.04276 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 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 : 1187689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187689 -330.11803 -330.11803 217.73137 -76.78837 125.15819 604.8243 -330.11803 0 1187700 -330.12022 -330.12022 -132.55249 -196.88844 -92.286032 -108.483 -330.12022 0 1187800 -330.1205 -330.1205 -9.145433 -6.0471818 -11.722319 -9.6667986 -330.1205 0 1187900 -330.12051 -330.12051 -0.038998855 -0.34371028 -0.54364037 0.77035409 -330.12051 0 1188000 -330.12051 -330.12051 -0.28545022 -0.17255307 -0.513732 -0.17006558 -330.12051 0 1188100 -330.12051 -330.12051 -0.076666191 -0.4704259 -0.05711178 0.29753911 -330.12051 0 1188200 -330.12051 -330.12051 -0.0026878564 -0.0018301459 0.0045194001 -0.010752823 -330.12051 0 1188224 -330.12051 -330.12051 -0.0010565787 -0.0024211504 0.010097316 -0.010845902 -330.12051 0 Loop time of 0.388013 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 = -330.11802854 -330.12050559 -330.12050559 Force two-norm initial, final = 0.800452 2.32655e-05 Force max component initial, final = 0.749785 1.34441e-05 Final line search alpha, max atom move = 1 1.34441e-05 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32122 | 0.32122 | 0.32122 | 0.0 | 82.79 Neigh | 0.019461 | 0.019461 | 0.019461 | 0.0 | 5.02 Comm | 0.011827 | 0.011827 | 0.011827 | 0.0 | 3.05 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.03 Modify | 0.00045967 | 0.00045967 | 0.00045967 | 0.0 | 0.12 Other | | 0.03495 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14723 ave 14723 max 14723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14723 Ave neighs/atom = 126.922 Neighbor list builds = 53 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1188224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1188224 -330.07971 -330.07971 181.52819 -42.1643 98.919204 487.82966 -330.07971 0 1188300 -330.0813 -330.0813 -6.5236455 -13.978786 26.446766 -32.038918 -330.0813 0 1188400 -330.08131 -330.08131 0.61214348 0.5499344 0.59894019 0.68755586 -330.08131 0 1188500 -330.08131 -330.08131 -0.0080895174 0.054583935 -0.081137194 0.0022847072 -330.08131 0 1188600 -330.08131 -330.08131 -0.020089378 -0.020490094 -0.02450069 -0.015277348 -330.08131 0 1188700 -330.08131 -330.08131 2.3833889e-06 2.2529624e-06 2.489511e-06 2.4076935e-06 -330.08131 0 1188751 -330.08131 -330.08131 3.929178e-09 -1.1620113e-07 -6.1254064e-08 1.8924273e-07 -330.08131 0 Loop time of 0.356673 on 1 procs for 527 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.079707484 -330.081307877 -330.081307877 Force two-norm initial, final = 0.642399 3.05945e-10 Force max component initial, final = 0.604848 2.34623e-10 Final line search alpha, max atom move = 1 2.34623e-10 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29527 | 0.29527 | 0.29527 | 0.0 | 82.78 Neigh | 0.018953 | 0.018953 | 0.018953 | 0.0 | 5.31 Comm | 0.010988 | 0.010988 | 0.010988 | 0.0 | 3.08 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00040984 | 0.00040984 | 0.00040984 | 0.0 | 0.11 Other | | 0.03098 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14711 ave 14711 max 14711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14711 Ave neighs/atom = 126.819 Neighbor list builds = 55 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1188751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1188751 -330.05127 -330.05127 136.6759 -13.773359 69.074288 354.72678 -330.05127 0 1188800 -330.05209 -330.05209 4.201573 5.9142479 4.9264197 1.7640514 -330.05209 0 1188900 -330.05211 -330.05211 0.44953658 -0.84310075 1.2937781 0.89793236 -330.05211 0 1189000 -330.05211 -330.05211 0.070146754 0.44622054 -0.47123257 0.23545229 -330.05211 0 1189100 -330.05211 -330.05211 0.036486248 0.22620714 0.056201216 -0.17294961 -330.05211 0 1189200 -330.05211 -330.05211 0.033301449 0.030059801 0.013335792 0.056508753 -330.05211 0 1189300 -330.05211 -330.05211 -0.0009744485 -0.00091015931 -0.0010018958 -0.0010112904 -330.05211 0 1189400 -330.05211 -330.05211 2.046307e-05 -3.5851674e-05 3.3155444e-05 6.408544e-05 -330.05211 0 1189500 -330.05211 -330.05211 -1.8574356e-06 -2.2520071e-06 -1.4901357e-06 -1.830164e-06 -330.05211 0 1189539 -330.05211 -330.05211 1.0832676e-09 4.6116813e-09 1.4418115e-08 -1.5779993e-08 -330.05211 0 Loop time of 0.525518 on 1 procs for 788 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.051269229 -330.052113632 -330.052113632 Force two-norm initial, final = 0.464976 3.85674e-11 Force max component initial, final = 0.439879 1.95673e-11 Final line search alpha, max atom move = 1 1.95673e-11 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44651 | 0.44651 | 0.44651 | 0.0 | 84.96 Neigh | 0.014984 | 0.014984 | 0.014984 | 0.0 | 2.85 Comm | 0.01574 | 0.01574 | 0.01574 | 0.0 | 3.00 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.03 Modify | 0.00063133 | 0.00063133 | 0.00063133 | 0.0 | 0.12 Other | | 0.04752 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 Neighbor list builds = 45 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1189539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189539 -330.03369 -330.03369 85.307129 4.9515101 38.779969 212.18991 -330.03369 0 1189600 -330.03399 -330.03399 4.3960029 -8.449784 -1.4122013 23.049994 -330.03399 0 1189700 -330.034 -330.034 -0.57777852 0.19177321 0.49435726 -2.419466 -330.034 0 1189800 -330.034 -330.034 -0.4382153 -0.76502405 -0.16138733 -0.38823453 -330.034 0 1189900 -330.034 -330.034 -0.036018098 0.55534074 -0.73046742 0.067072386 -330.034 0 1189997 -330.034 -330.034 0.00046476721 0.0047070819 -0.019371392 0.016058612 -330.034 0 Loop time of 0.310489 on 1 procs for 458 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 = -330.0336926 -330.033996129 -330.033996129 Force two-norm initial, final = 0.277261 3.19191e-05 Force max component initial, final = 0.263155 2.4026e-05 Final line search alpha, max atom move = 1 2.4026e-05 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26054 | 0.26054 | 0.26054 | 0.0 | 83.91 Neigh | 0.012427 | 0.012427 | 0.012427 | 0.0 | 4.00 Comm | 0.009459 | 0.009459 | 0.009459 | 0.0 | 3.05 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.02 Modify | 0.00035715 | 0.00035715 | 0.00035715 | 0.0 | 0.12 Other | | 0.02764 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 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 : 1189997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189997 -330.02762 -330.02762 24.723873 2.7059579 9.2663682 62.199293 -330.02762 0 1190000 -330.02762 -330.02762 37.726281 32.438118 30.968984 49.771742 -330.02762 0 1190100 -330.02765 -330.02765 2.7290819 4.2293982 -0.029047926 3.9868954 -330.02765 0 1190200 -330.02765 -330.02765 0.0062905085 0.017437305 0.0041478449 -0.0027136246 -330.02765 0 1190300 -330.02765 -330.02765 0.023934479 0.051733089 0.021696311 -0.0016259644 -330.02765 0 1190400 -330.02765 -330.02765 0.005080363 0.015080478 -0.0089680842 0.0091286955 -330.02765 0 1190500 -330.02765 -330.02765 1.1625474e-05 1.2470059e-05 1.0387668e-05 1.2018696e-05 -330.02765 0 1190600 -330.02765 -330.02765 -1.5449571e-10 -2.283088e-09 1.1006329e-08 -9.186728e-09 -330.02765 0 1190612 -330.02765 -330.02765 -1.0408291e-08 -2.6027202e-08 -1.676443e-08 1.1566758e-08 -330.02765 0 Loop time of 0.411284 on 1 procs for 615 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 = -330.027618358 -330.027651791 -330.027651791 Force two-norm initial, final = 0.0814988 4.10855e-11 Force max component initial, final = 0.0771442 3.22816e-11 Final line search alpha, max atom move = 1 3.22816e-11 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35415 | 0.35415 | 0.35415 | 0.0 | 86.11 Neigh | 0.0069661 | 0.0069661 | 0.0069661 | 0.0 | 1.69 Comm | 0.012018 | 0.012018 | 0.012018 | 0.0 | 2.92 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00050855 | 0.00050855 | 0.00050855 | 0.0 | 0.12 Other | | 0.03754 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1190612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1190612 -330.03318 -330.03318 -39.361648 -9.4732216 -19.596737 -89.014986 -330.03318 0 1190700 -330.03326 -330.03326 -1.1706796 0.97598439 -3.1092233 -1.3787999 -330.03326 0 1190800 -330.03326 -330.03326 0.24609781 0.1385043 0.46916652 0.13062263 -330.03326 0 1190900 -330.03326 -330.03326 0.22649628 0.015487785 0.53493017 0.12907089 -330.03326 0 1191000 -330.03326 -330.03326 0.0091380274 -0.1472388 0.27912581 -0.10447293 -330.03326 0 1191100 -330.03326 -330.03326 0.022599342 0.019658234 0.029232154 0.018907637 -330.03326 0 1191200 -330.03326 -330.03326 0.00055655722 0.00038686424 -0.00011001697 0.0013928244 -330.03326 0 1191279 -330.03326 -330.03326 -0.00015129138 -8.3488902e-05 0.00032699445 -0.00069737969 -330.03326 0 Loop time of 0.439992 on 1 procs for 667 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.033178501 -330.033257346 -330.033257346 Force two-norm initial, final = 0.119856 1.89574e-06 Force max component initial, final = 0.110405 8.64957e-07 Final line search alpha, max atom move = 1 8.64957e-07 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3784 | 0.3784 | 0.3784 | 0.0 | 86.00 Neigh | 0.0083578 | 0.0083578 | 0.0083578 | 0.0 | 1.90 Comm | 0.012815 | 0.012815 | 0.012815 | 0.0 | 2.91 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00053 | 0.00053 | 0.00053 | 0.0 | 0.12 Other | | 0.0398 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1191279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191279 -330.05005 -330.05005 -95.611014 -5.8607962 -48.224636 -232.74761 -330.05005 0 1191300 -330.05045 -330.05045 6.2932689 10.085604 1.1798017 7.6144011 -330.05045 0 1191400 -330.05047 -330.05047 -2.7432031 -2.7732152 -1.6715565 -3.7848377 -330.05047 0 1191500 -330.05047 -330.05047 -0.29359848 0.039278743 -0.26930026 -0.65077393 -330.05047 0 1191600 -330.05047 -330.05047 -0.30642481 -0.25326653 -0.12721418 -0.53879371 -330.05047 0 1191642 -330.05047 -330.05047 -0.043079704 -0.057292581 -0.071934853 -1.1679974e-05 -330.05047 0 Loop time of 0.247124 on 1 procs for 363 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.050045908 -330.050472398 -330.050472398 Force two-norm initial, final = 0.307209 0.000156574 Force max component initial, final = 0.288667 8.92102e-05 Final line search alpha, max atom move = 1 8.92102e-05 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2062 | 0.2062 | 0.2062 | 0.0 | 83.44 Neigh | 0.011151 | 0.011151 | 0.011151 | 0.0 | 4.51 Comm | 0.0076005 | 0.0076005 | 0.0076005 | 0.0 | 3.08 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.03 Modify | 0.00027657 | 0.00027657 | 0.00027657 | 0.0 | 0.11 Other | | 0.02183 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 1191642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191642 -330.07755 -330.07755 -143.66851 13.244514 -76.686808 -367.56323 -330.07755 0 1191700 -330.07855 -330.07855 2.4214349 5.3322245 1.4592695 0.47281074 -330.07855 0 1191800 -330.07857 -330.07857 1.6074469 1.5028715 0.41739989 2.9020693 -330.07857 0 1191900 -330.07857 -330.07857 -0.013393072 0.033800155 -0.043313145 -0.030666227 -330.07857 0 1191956 -330.07857 -330.07857 -0.074982786 -0.054746993 -0.066428729 -0.10377263 -330.07857 0 Loop time of 0.228814 on 1 procs for 314 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.07754545 -330.07857498 -330.07857498 Force two-norm initial, final = 0.484141 0.00016991 Force max component initial, final = 0.455836 0.000128699 Final line search alpha, max atom move = 1 0.000128699 Iterations, force evaluations = 314 628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18612 | 0.18612 | 0.18612 | 0.0 | 81.34 Neigh | 0.015056 | 0.015056 | 0.015056 | 0.0 | 6.58 Comm | 0.007201 | 0.007201 | 0.007201 | 0.0 | 3.15 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.02 Modify | 0.00028324 | 0.00028324 | 0.00028324 | 0.0 | 0.12 Other | | 0.02011 | | | 8.79 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: 14721 ave 14721 max 14721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14721 Ave neighs/atom = 126.905 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 : 1191956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191956 -330.11479 -330.11479 -186.21139 37.365263 -102.99527 -493.00417 -330.11479 0 1192000 -330.11657 -330.11657 -11.589352 3.2454443 -19.058694 -18.954807 -330.11657 0 1192100 -330.11662 -330.11662 -12.786236 -16.579172 -4.3721743 -17.407362 -330.11662 0 1192200 -330.11663 -330.11663 0.057711279 0.45230215 -0.063175842 -0.21599247 -330.11663 0 1192300 -330.11663 -330.11663 -0.026396586 -0.051647854 -0.079567799 0.052025894 -330.11663 0 1192400 -330.11663 -330.11663 4.2911301e-05 -0.0030891063 0.0065095408 -0.0032917007 -330.11663 0 1192500 -330.11663 -330.11663 0.00025227095 0.0008887457 0.0020143901 -0.002146323 -330.11663 0 1192534 -330.11663 -330.11663 -0.00010304189 -0.00010108456 -7.9533029e-05 -0.00012850807 -330.11663 0 Loop time of 0.42192 on 1 procs for 578 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 = -330.114790709 -330.11662536 -330.11662536 Force two-norm initial, final = 0.649595 2.47789e-07 Force max component initial, final = 0.611327 1.59362e-07 Final line search alpha, max atom move = 1 1.59362e-07 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33145 | 0.33145 | 0.33145 | 0.0 | 78.56 Neigh | 0.040643 | 0.040643 | 0.040643 | 0.0 | 9.63 Comm | 0.013896 | 0.013896 | 0.013896 | 0.0 | 3.29 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00045705 | 0.00045705 | 0.00045705 | 0.0 | 0.11 Other | | 0.03538 | | | 8.39 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: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 118 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1192534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192534 -330.16037 -330.16037 -219.74235 66.468556 -124.53709 -601.15852 -330.16037 0 1192600 -330.16306 -330.16306 -16.191658 -19.915404 -0.057629654 -28.601938 -330.16306 0 1192700 -330.16311 -330.16311 1.8948894 0.27902036 2.5967945 2.8088533 -330.16311 0 1192800 -330.16311 -330.16311 -0.35234134 -0.82851919 -0.20728229 -0.021222521 -330.16311 0 1192900 -330.16311 -330.16311 -0.18664067 -0.031388434 -0.27104427 -0.25748932 -330.16311 0 1193000 -330.16311 -330.16311 -0.00055621259 0.058122422 -0.019053576 -0.040737484 -330.16311 0 1193100 -330.16311 -330.16311 1.2580126e-05 0.00013077194 -0.00036395164 0.00027092008 -330.16311 0 1193200 -330.16311 -330.16311 4.244838e-06 -7.8907653e-06 3.0563753e-05 -9.9384734e-06 -330.16311 0 1193300 -330.16311 -330.16311 9.125779e-07 9.7836257e-07 8.4224446e-07 9.1712666e-07 -330.16311 0 1193322 -330.16311 -330.16311 -3.3833448e-08 2.0451458e-09 -5.9712421e-08 -4.383307e-08 -330.16311 0 Loop time of 0.567828 on 1 procs for 788 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.160371976 -330.163109887 -330.163109887 Force two-norm initial, final = 0.793175 9.89511e-11 Force max component initial, final = 0.745321 7.40207e-11 Final line search alpha, max atom move = 1 7.40207e-11 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46357 | 0.46357 | 0.46357 | 0.0 | 81.64 Neigh | 0.035179 | 0.035179 | 0.035179 | 0.0 | 6.20 Comm | 0.017904 | 0.017904 | 0.017904 | 0.0 | 3.15 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.00064826 | 0.00064826 | 0.00064826 | 0.0 | 0.11 Other | | 0.05041 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 1193322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193322 -330.21184 -330.21184 -242.7134 94.492112 -141.64356 -680.98876 -330.21184 0 1193400 -330.21534 -330.21534 -1.6767747 -0.60590149 -1.0979455 -3.326477 -330.21534 0 1193500 -330.21541 -330.21541 -4.6928049 -2.3804088 -6.2823574 -5.4156487 -330.21541 0 1193600 -330.21541 -330.21541 -0.61548121 -0.89594426 -0.13610109 -0.81439827 -330.21541 0 1193700 -330.21541 -330.21541 -0.23083113 -0.2480455 -0.2395869 -0.20486098 -330.21541 0 1193800 -330.21541 -330.21541 -0.00093013099 -0.00092765144 0.00076007424 -0.0026228158 -330.21541 0 1193900 -330.21541 -330.21541 -6.1425446e-05 -0.00031021037 -0.00027857652 0.00040451055 -330.21541 0 1194000 -330.21541 -330.21541 -9.5332476e-06 -1.831875e-05 -2.7697516e-06 -7.5112412e-06 -330.21541 0 1194100 -330.21541 -330.21541 2.1758941e-08 9.6474189e-09 8.5446335e-09 4.708477e-08 -330.21541 0 1194108 -330.21541 -330.21541 -5.433827e-08 -4.929921e-08 -4.1079101e-08 -7.2636501e-08 -330.21541 0 Loop time of 0.564601 on 1 procs for 786 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 = -330.21183946 -330.215409809 -330.215409809 Force two-norm initial, final = 0.900802 1.25769e-10 Force max component initial, final = 0.844139 9.00526e-11 Final line search alpha, max atom move = 1 9.00526e-11 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46911 | 0.46911 | 0.46911 | 0.0 | 83.09 Neigh | 0.025726 | 0.025726 | 0.025726 | 0.0 | 4.56 Comm | 0.017401 | 0.017401 | 0.017401 | 0.0 | 3.08 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00067592 | 0.00067592 | 0.00067592 | 0.0 | 0.12 Other | | 0.05156 | | | 9.13 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: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 Neighbor list builds = 72 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1194108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1194108 -330.26549 -330.26549 -254.02765 110.8228 -155.16225 -717.74351 -330.26549 0 1194200 -330.26954 -330.26954 7.441103 11.421232 5.2645291 5.6375478 -330.26954 0 1194300 -330.26959 -330.26959 2.2749493 -0.34788803 1.2947163 5.8780196 -330.26959 0 1194400 -330.26959 -330.26959 -0.50197237 -0.51692699 -1.1320825 0.14309235 -330.26959 0 1194500 -330.26959 -330.26959 0.0030750087 0.12589943 -0.062145486 -0.054528922 -330.26959 0 1194600 -330.26959 -330.26959 0.0041447383 0.00041323003 0.0011071051 0.01091388 -330.26959 0 1194700 -330.26959 -330.26959 0.00039922414 0.00054263441 0.00038094957 0.00027408844 -330.26959 0 1194800 -330.26959 -330.26959 -4.3110175e-05 -5.3143502e-05 -3.3329349e-05 -4.2857674e-05 -330.26959 0 1194900 -330.26959 -330.26959 1.2477728e-09 -1.2463621e-08 4.7432871e-09 1.1463652e-08 -330.26959 0 1194956 -330.26959 -330.26959 -1.6663574e-08 -1.3194063e-08 -3.2617128e-08 -4.1795317e-09 -330.26959 0 Loop time of 0.604672 on 1 procs for 848 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 = -330.265485738 -330.269586887 -330.269586887 Force two-norm initial, final = 0.952787 4.57979e-11 Force max component initial, final = 0.889519 4.04179e-11 Final line search alpha, max atom move = 1 4.04179e-11 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50499 | 0.50499 | 0.50499 | 0.0 | 83.52 Neigh | 0.02903 | 0.02903 | 0.02903 | 0.0 | 4.80 Comm | 0.018 | 0.018 | 0.018 | 0.0 | 2.98 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00069785 | 0.00069785 | 0.00069785 | 0.0 | 0.12 Other | | 0.05182 | | | 8.57 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: 14761 ave 14761 max 14761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14761 Ave neighs/atom = 127.25 Neighbor list builds = 89 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1194956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1194956 -330.31611 -330.31611 -247.61383 113.93443 -162.79098 -693.98494 -330.31611 0 1195000 -330.31999 -330.31999 -5.5552251 -10.494169 0.14890839 -6.3204146 -330.31999 0 1195100 -330.32016 -330.32016 0.22196791 0.27926153 0.18540084 0.20124137 -330.32016 0 1195200 -330.32016 -330.32016 0.039357109 0.14598616 -0.24231201 0.21439717 -330.32016 0 1195300 -330.32016 -330.32016 -0.012570107 -0.14491319 0.0037157002 0.10348717 -330.32016 0 1195400 -330.32016 -330.32016 -0.020378682 -0.0079271174 -0.0030044629 -0.050204466 -330.32016 0 1195412 -330.32016 -330.32016 -0.051856675 -0.064117136 -0.046064069 -0.045388819 -330.32016 0 Loop time of 0.344751 on 1 procs for 456 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.316107117 -330.32015938 -330.32015938 Force two-norm initial, final = 0.926486 0.000113054 Force max component initial, final = 0.859895 7.94058e-05 Final line search alpha, max atom move = 1 7.94058e-05 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27542 | 0.27542 | 0.27542 | 0.0 | 79.89 Neigh | 0.02654 | 0.02654 | 0.02654 | 0.0 | 7.70 Comm | 0.011142 | 0.011142 | 0.011142 | 0.0 | 3.23 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.02 Modify | 0.00041914 | 0.00041914 | 0.00041914 | 0.0 | 0.12 Other | | 0.03115 | | | 9.04 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: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 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 : 1195412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1195412 -330.35683 -330.35683 -214.37971 107.79905 -159.28273 -591.65543 -330.35683 0 1195500 -330.35998 -330.35998 0.19935303 6.7095618 7.0575247 -13.169027 -330.35998 0 1195600 -330.36003 -330.36003 0.03879199 0.027701103 0.21062174 -0.12194687 -330.36003 0 1195700 -330.36003 -330.36003 0.25934699 0.4202723 0.40439994 -0.046631281 -330.36003 0 1195800 -330.36003 -330.36003 0.0043494078 -0.011861698 0.042315706 -0.017405785 -330.36003 0 1195900 -330.36003 -330.36003 6.0983988e-05 0.00060094668 0.0011585757 -0.0015765705 -330.36003 0 Loop time of 0.516336 on 1 procs for 488 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 = -330.356826951 -330.360032376 -330.360032376 Force two-norm initial, final = 0.798902 2.60027e-06 Force max component initial, final = 0.732953 1.95344e-06 Final line search alpha, max atom move = 1 1.95344e-06 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43946 | 0.43946 | 0.43946 | 0.0 | 85.11 Neigh | 0.029211 | 0.029211 | 0.029211 | 0.0 | 5.66 Comm | 0.012473 | 0.012473 | 0.012473 | 0.0 | 2.42 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.01 Modify | 0.00047803 | 0.00047803 | 0.00047803 | 0.0 | 0.09 Other | | 0.03465 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 1195900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1195900 -330.37969 -330.37969 -140.28038 100.27347 -137.03299 -384.08161 -330.37969 0 1196000 -330.38126 -330.38126 7.8794632 -13.94508 17.589334 19.994136 -330.38126 0 1196100 -330.38128 -330.38128 1.1474449 4.4723922 1.462663 -2.4927206 -330.38128 0 1196200 -330.38128 -330.38128 -0.19941712 -0.5550407 -0.21208514 0.16887449 -330.38128 0 1196300 -330.38128 -330.38128 -0.04831107 0.46627142 -0.1557447 -0.45545993 -330.38128 0 1196400 -330.38128 -330.38128 -0.0021558257 -0.015416706 0.014722577 -0.0057733485 -330.38128 0 1196467 -330.38128 -330.38128 0.0001788386 0.00019681103 0.00011285967 0.00022684509 -330.38128 0 Loop time of 0.473582 on 1 procs for 567 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.379694631 -330.381284491 -330.381284491 Force two-norm initial, final = 0.539342 4.00375e-07 Force max component initial, final = 0.475721 2.81005e-07 Final line search alpha, max atom move = 1 2.81005e-07 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37714 | 0.37714 | 0.37714 | 0.0 | 79.64 Neigh | 0.035619 | 0.035619 | 0.035619 | 0.0 | 7.52 Comm | 0.015809 | 0.015809 | 0.015809 | 0.0 | 3.34 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00058413 | 0.00058413 | 0.00058413 | 0.0 | 0.12 Other | | 0.04433 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 96 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1196467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1196467 -330.37764 -330.37764 4.5399933 114.88942 -88.843783 -12.425661 -330.37764 0 1196500 -330.37786 -330.37786 -28.211659 -45.605834 -20.495279 -18.533863 -330.37786 0 1196600 -330.37788 -330.37788 -0.60071296 -1.1719918 -1.0464645 0.41631739 -330.37788 0 1196700 -330.37788 -330.37788 2.5638857 -1.654319 2.9679421 6.3780339 -330.37788 0 1196800 -330.37788 -330.37788 0.39346119 0.26847997 0.30984029 0.6020633 -330.37788 0 1196900 -330.37788 -330.37788 -0.56025711 0.055642467 -0.81149416 -0.92491962 -330.37788 0 1197000 -330.37788 -330.37788 0.019854078 -0.083538994 -0.095011722 0.23811295 -330.37788 0 1197100 -330.37788 -330.37788 -0.014589929 -0.0072476474 -0.016607762 -0.019914376 -330.37788 0 1197200 -330.37788 -330.37788 -1.8910308e-06 -0.00010476321 0.00013881123 -3.9721106e-05 -330.37788 0 1197300 -330.37788 -330.37788 5.5135493e-08 -1.8442639e-06 7.7419765e-07 1.2354728e-06 -330.37788 0 1197371 -330.37788 -330.37788 -2.4204849e-08 -4.1885527e-08 -2.0294015e-08 -1.0435005e-08 -330.37788 0 Loop time of 0.90749 on 1 procs for 904 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 = -330.377638988 -330.37788195 -330.37788195 Force two-norm initial, final = 0.188202 6.64968e-11 Force max component initial, final = 0.142283 5.18645e-11 Final line search alpha, max atom move = 1 5.18645e-11 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7856 | 0.7856 | 0.7856 | 0.0 | 86.57 Neigh | 0.023673 | 0.023673 | 0.023673 | 0.0 | 2.61 Comm | 0.021367 | 0.021367 | 0.021367 | 0.0 | 2.35 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.02 Modify | 0.00087023 | 0.00087023 | 0.00087023 | 0.0 | 0.10 Other | | 0.07581 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 1197371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197371 -330.34574 -330.34574 237.86363 174.60862 -27.68535 566.66762 -330.34574 0 1197400 -330.34823 -330.34823 -16.403084 -12.776092 -12.734816 -23.698344 -330.34823 0 1197500 -330.34837 -330.34837 -2.0014869 -0.91188081 -2.7039011 -2.3886788 -330.34837 0 1197600 -330.34837 -330.34837 0.98304428 0.53888012 1.4226647 0.987588 -330.34837 0 1197700 -330.34837 -330.34837 0.2626313 0.488903 0.23770544 0.061285466 -330.34837 0 1197800 -330.34837 -330.34837 0.017342047 0.021503305 0.02848242 0.0020404177 -330.34837 0 1197847 -330.34837 -330.34837 -0.004962875 -0.0070920045 -0.0023667224 -0.005429898 -330.34837 0 Loop time of 0.383325 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 = -330.345741224 -330.348374667 -330.348374667 Force two-norm initial, final = 0.763147 1.17935e-05 Force max component initial, final = 0.701781 8.78456e-06 Final line search alpha, max atom move = 1 8.78456e-06 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31292 | 0.31292 | 0.31292 | 0.0 | 81.63 Neigh | 0.021344 | 0.021344 | 0.021344 | 0.0 | 5.57 Comm | 0.012251 | 0.012251 | 0.012251 | 0.0 | 3.20 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.02 Modify | 0.00045395 | 0.00045395 | 0.00045395 | 0.0 | 0.12 Other | | 0.03627 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 55 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1197847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197847 -330.28927 -330.28927 375.20576 157.9859 15.059013 952.57237 -330.28927 0 1197900 -330.29563 -330.29563 -10.967897 -17.154236 -21.185055 5.4356016 -330.29563 0 1198000 -330.29577 -330.29577 -3.4464824 -1.9202626 -9.3520859 0.93290126 -330.29577 0 1198100 -330.29577 -330.29577 0.42736411 -0.015259269 0.17028064 1.1270709 -330.29577 0 1198200 -330.29577 -330.29577 1.0718848 0.6005355 2.4567268 0.15839197 -330.29577 0 1198300 -330.29577 -330.29577 -0.057228981 -0.0083994406 -0.13127257 -0.032014929 -330.29577 0 1198400 -330.29577 -330.29577 -0.00152567 -0.0015204727 -0.0017162781 -0.0013402591 -330.29577 0 1198500 -330.29577 -330.29577 -1.7732447e-05 -0.00017258348 6.6670072e-05 5.271607e-05 -330.29577 0 1198600 -330.29577 -330.29577 -1.3907403e-06 -1.2540739e-06 -1.3732162e-06 -1.5449308e-06 -330.29577 0 1198693 -330.29577 -330.29577 -1.094885e-08 -9.698215e-09 -9.5926866e-09 -1.3555648e-08 -330.29577 0 Loop time of 0.736896 on 1 procs for 846 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 = -330.28926904 -330.295767622 -330.295767622 Force two-norm initial, final = 1.24272 2.73257e-11 Force max component initial, final = 1.17992 1.67877e-11 Final line search alpha, max atom move = 1 1.67877e-11 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61669 | 0.61669 | 0.61669 | 0.0 | 83.69 Neigh | 0.036278 | 0.036278 | 0.036278 | 0.0 | 4.92 Comm | 0.020966 | 0.020966 | 0.020966 | 0.0 | 2.85 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.02 Modify | 0.00081205 | 0.00081205 | 0.00081205 | 0.0 | 0.11 Other | | 0.06199 | | | 8.41 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: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 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 : 1198693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1198693 -330.21813 -330.21813 420.75612 88.863841 37.961472 1135.4431 -330.21813 0 1198700 -330.22432 -330.22432 -43.243645 17.788517 36.084892 -183.60435 -330.22432 0 1198800 -330.22685 -330.22685 -1.6053199 -4.9583567 -6.7959131 6.9383101 -330.22685 0 1198900 -330.22689 -330.22689 1.2689798 2.1666794 0.99580632 0.64445353 -330.22689 0 1199000 -330.2269 -330.2269 0.90515535 1.1946796 -0.26004898 1.7808354 -330.2269 0 1199100 -330.2269 -330.2269 -0.013588224 0.19343366 0.10981486 -0.34401319 -330.2269 0 1199200 -330.2269 -330.2269 -0.0051225994 0.0026156208 -0.0021932731 -0.015790146 -330.2269 0 1199300 -330.2269 -330.2269 0.001142147 0.0011477048 3.30838e-05 0.0022456525 -330.2269 0 1199400 -330.2269 -330.2269 -1.1208449e-05 -1.125886e-05 -9.0907668e-06 -1.3275721e-05 -330.2269 0 1199500 -330.2269 -330.2269 4.2084067e-08 5.1637227e-11 6.1486785e-08 6.4713779e-08 -330.2269 0 1199546 -330.2269 -330.2269 -1.0987087e-08 -9.3245869e-09 3.4245844e-09 -2.7061258e-08 -330.2269 0 Loop time of 0.669577 on 1 procs for 853 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 = -330.218128016 -330.226895694 -330.226895694 Force two-norm initial, final = 1.46751 3.75078e-11 Force max component initial, final = 1.40681 3.35213e-11 Final line search alpha, max atom move = 1 3.35213e-11 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55762 | 0.55762 | 0.55762 | 0.0 | 83.28 Neigh | 0.031062 | 0.031062 | 0.031062 | 0.0 | 4.64 Comm | 0.020136 | 0.020136 | 0.020136 | 0.0 | 3.01 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.02 Modify | 0.00076461 | 0.00076461 | 0.00076461 | 0.0 | 0.11 Other | | 0.05984 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 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 : 1199546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199546 -330.13952 -330.13952 423.21254 16.775551 47.477398 1205.3847 -330.13952 0 1199600 -330.14886 -330.14886 -64.362709 -88.30967 -62.15224 -42.626215 -330.14886 0 1199700 -330.14905 -330.14905 1.5472086 1.5623078 2.386605 0.69271303 -330.14905 0 1199800 -330.14906 -330.14906 1.442928 1.525342 0.80143877 2.0020032 -330.14906 0 1199900 -330.14906 -330.14906 -0.0039820748 -0.0049816409 -0.0037433222 -0.0032212614 -330.14906 0 1199927 -330.14906 -330.14906 0.00027325159 0.003842029 0.00980699 -0.012829264 -330.14906 0 Loop time of 0.405393 on 1 procs for 381 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 = -330.139522398 -330.149055103 -330.149055103 Force two-norm initial, final = 1.55352 2.14858e-05 Force max component initial, final = 1.49391 1.58964e-05 Final line search alpha, max atom move = 1 1.58964e-05 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31754 | 0.31754 | 0.31754 | 0.0 | 78.33 Neigh | 0.023619 | 0.023619 | 0.023619 | 0.0 | 5.83 Comm | 0.022361 | 0.022361 | 0.022361 | 0.0 | 5.52 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.02 Modify | 0.0004034 | 0.0004034 | 0.0004034 | 0.0 | 0.10 Other | | 0.0414 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1199927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199927 -330.0594 -330.0594 407.98954 -33.272306 51.350238 1205.8907 -330.0594 0 1200000 -330.06856 -330.06856 -10.995296 -37.676999 -1.5055268 6.1966378 -330.06856 0 1200100 -330.06864 -330.06864 -1.6456111 -3.0546091 -0.77532316 -1.1069009 -330.06864 0 1200200 -330.06864 -330.06864 -0.64852556 -1.289937 -4.0008629 3.3452232 -330.06864 0 1200300 -330.06864 -330.06864 -0.004466477 0.19127339 -0.4013325 0.19665968 -330.06864 0 1200400 -330.06864 -330.06864 0.00026462986 0.0029893045 -0.011108362 0.0089129471 -330.06864 0 1200500 -330.06864 -330.06864 1.5202289e-06 4.1637563e-06 2.4558947e-07 1.5134094e-07 -330.06864 0 1200600 -330.06864 -330.06864 7.9450859e-06 4.7581767e-06 1.5726798e-05 3.350283e-06 -330.06864 0 1200700 -330.06864 -330.06864 -1.5071706e-08 -2.8925263e-08 -4.0619505e-09 -1.2227904e-08 -330.06864 0 1200749 -330.06864 -330.06864 1.0643223e-08 -4.3863759e-09 1.9018911e-08 1.7297133e-08 -330.06864 0 Loop time of 0.816971 on 1 procs for 822 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 = -330.059401941 -330.06864223 -330.06864223 Force two-norm initial, final = 1.55373 3.26466e-11 Force max component initial, final = 1.49499 2.35849e-11 Final line search alpha, max atom move = 1 2.35849e-11 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67702 | 0.67702 | 0.67702 | 0.0 | 82.87 Neigh | 0.029173 | 0.029173 | 0.029173 | 0.0 | 3.57 Comm | 0.019289 | 0.019289 | 0.019289 | 0.0 | 2.36 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00078821 | 0.00078821 | 0.00078821 | 0.0 | 0.10 Other | | 0.09057 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14711 ave 14711 max 14711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14711 Ave neighs/atom = 126.819 Neighbor list builds = 78 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1200749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1200749 -329.98269 -329.98269 386.46233 -53.05307 54.179486 1158.2606 -329.98269 0 1200800 -329.99083 -329.99083 -15.970925 -9.4652705 -19.572418 -18.875087 -329.99083 0 1200900 -329.99097 -329.99097 3.8187679 3.8168812 0.34267742 7.296745 -329.99097 0 1201000 -329.99097 -329.99097 -0.25756535 -0.012188136 0.33169788 -1.0922058 -329.99097 0 1201100 -329.99097 -329.99097 -0.08264092 -0.17107986 -0.12610089 0.049257992 -329.99097 0 1201200 -329.99097 -329.99097 -0.00025881183 -0.023440394 -0.02093605 0.043600009 -329.99097 0 1201297 -329.99097 -329.99097 0.00023681524 0.00017690055 0.00020639528 0.0003271499 -329.99097 0 Loop time of 0.439094 on 1 procs for 548 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.982693289 -329.990968277 -329.990968277 Force two-norm initial, final = 1.49222 6.3818e-07 Force max component initial, final = 1.43637 4.05624e-07 Final line search alpha, max atom move = 1 4.05624e-07 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34995 | 0.34995 | 0.34995 | 0.0 | 79.70 Neigh | 0.034011 | 0.034011 | 0.034011 | 0.0 | 7.75 Comm | 0.01429 | 0.01429 | 0.01429 | 0.0 | 3.25 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00053072 | 0.00053072 | 0.00053072 | 0.0 | 0.12 Other | | 0.04022 | | | 9.16 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: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 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 : 1201297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201297 -330.02295 -330.02295 -151.78836 -49.051238 25.643417 -431.95724 -330.02295 0 1201300 -330.02312 -330.02312 164.0568 113.39938 19.063 359.70801 -330.02312 0 1201400 -330.02421 -330.02421 -5.1258849 -8.2347797 -5.4015547 -1.7413203 -330.02421 0 1201500 -330.02422 -330.02422 -0.03729563 0.015609693 -0.014328778 -0.11316781 -330.02422 0 1201600 -330.02422 -330.02422 -0.066420308 -0.019182244 -0.097298302 -0.082780379 -330.02422 0 1201700 -330.02422 -330.02422 0.0093171574 0.042915577 -0.010894065 -0.0040700398 -330.02422 0 1201800 -330.02422 -330.02422 5.3183137e-07 -1.2864787e-05 1.7139181e-05 -2.6789004e-06 -330.02422 0 1201900 -330.02422 -330.02422 7.0464906e-09 6.5391787e-08 -2.0630141e-08 -2.3622175e-08 -330.02422 0 1201976 -330.02422 -330.02422 -5.8614733e-11 2.1226955e-09 -1.0982173e-08 8.6836331e-09 -330.02422 0 Loop time of 0.759468 on 1 procs for 679 steps with 116 atoms 66.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.022949516 -330.024217654 -330.024217654 Force two-norm initial, final = 0.558862 1.85754e-11 Force max component initial, final = 0.535836 1.36205e-11 Final line search alpha, max atom move = 1 1.36205e-11 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66053 | 0.66053 | 0.66053 | 0.0 | 86.97 Neigh | 0.024638 | 0.024638 | 0.024638 | 0.0 | 3.24 Comm | 0.015685 | 0.015685 | 0.015685 | 0.0 | 2.07 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00061727 | 0.00061727 | 0.00061727 | 0.0 | 0.08 Other | | 0.05788 | | | 7.62 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: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 1201976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201976 -329.94764 -329.94764 347.14528 -62.212221 61.658885 1041.9892 -329.94764 0 1202000 -329.95393 -329.95393 -2.8949378 19.707015 -19.668675 -8.723154 -329.95393 0 1202100 -329.95426 -329.95426 8.188296 -2.6901896 13.185202 14.069876 -329.95426 0 1202200 -329.95426 -329.95426 0.61253755 0.98750484 0.88442856 -0.034320747 -329.95426 0 1202300 -329.95426 -329.95426 0.79768872 1.7476068 0.07480541 0.57065398 -329.95426 0 1202400 -329.95426 -329.95426 0.086500914 0.051733124 0.085458329 0.12231129 -329.95426 0 1202500 -329.95426 -329.95426 0.0034012363 0.00092987663 0.058638074 -0.049364242 -329.95426 0 1202589 -329.95426 -329.95426 0.0096722951 0.0066487212 0.017449429 0.0049187347 -329.95426 0 Loop time of 0.958997 on 1 procs for 613 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 = -329.947639339 -329.954262168 -329.954262168 Force two-norm initial, final = 1.34357 2.63676e-05 Force max component initial, final = 1.2924 2.16483e-05 Final line search alpha, max atom move = 1 2.16483e-05 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81413 | 0.81413 | 0.81413 | 0.0 | 84.89 Neigh | 0.020551 | 0.020551 | 0.020551 | 0.0 | 2.14 Comm | 0.028999 | 0.028999 | 0.028999 | 0.0 | 3.02 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00062585 | 0.00062585 | 0.00062585 | 0.0 | 0.07 Other | | 0.09457 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 1202589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1202589 -329.88754 -329.88754 313.22276 -53.519441 61.287238 931.90049 -329.88754 0 1202600 -329.89209 -329.89209 45.804205 38.694028 84.625952 14.092636 -329.89209 0 1202700 -329.89271 -329.89271 3.6508599 7.9267597 2.4106751 0.61514485 -329.89271 0 1202800 -329.89272 -329.89272 -0.11675877 -0.20442804 0.034677058 -0.18052533 -329.89272 0 1202900 -329.89272 -329.89272 -0.0060000227 -0.011045988 -0.0087626007 0.0018085206 -329.89272 0 1203000 -329.89272 -329.89272 -4.6094653e-06 -2.2024201e-05 -2.3301705e-05 3.149751e-05 -329.89272 0 1203100 -329.89272 -329.89272 1.1828925e-07 9.7702686e-09 -2.1405535e-08 3.6650303e-07 -329.89272 0 1203163 -329.89272 -329.89272 2.1055261e-09 -3.6691151e-09 3.913104e-09 6.0725895e-09 -329.89272 0 Loop time of 0.480176 on 1 procs for 574 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 = -329.887535417 -329.892718755 -329.892718755 Force two-norm initial, final = 1.20095 2.69147e-11 Force max component initial, final = 1.15617 7.53307e-12 Final line search alpha, max atom move = 1 7.53307e-12 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39653 | 0.39653 | 0.39653 | 0.0 | 82.58 Neigh | 0.030643 | 0.030643 | 0.030643 | 0.0 | 6.38 Comm | 0.013771 | 0.013771 | 0.013771 | 0.0 | 2.87 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00051999 | 0.00051999 | 0.00051999 | 0.0 | 0.11 Other | | 0.0386 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3427 ave 3427 max 3427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 92 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1203163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203163 -329.83719 -329.83719 264.41814 -53.363198 54.350684 792.26694 -329.83719 0 1203200 -329.84069 -329.84069 -4.3995879 0.37444406 14.265775 -27.838983 -329.84069 0 1203300 -329.84088 -329.84088 0.097929859 -0.12005391 0.55441327 -0.14056978 -329.84088 0 1203400 -329.84088 -329.84088 0.027009827 0.37371636 0.12936118 -0.42204806 -329.84088 0 1203494 -329.84088 -329.84088 0.0053041455 0.010119853 -0.029752819 0.035545402 -329.84088 0 Loop time of 0.320435 on 1 procs for 331 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 = -329.83719214 -329.840879126 -329.840879126 Force two-norm initial, final = 1.02107 5.91383e-05 Force max component initial, final = 0.983188 4.41066e-05 Final line search alpha, max atom move = 1 4.41066e-05 Iterations, force evaluations = 331 662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25879 | 0.25879 | 0.25879 | 0.0 | 80.76 Neigh | 0.030308 | 0.030308 | 0.030308 | 0.0 | 9.46 Comm | 0.0088239 | 0.0088239 | 0.0088239 | 0.0 | 2.75 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.02 Modify | 0.00036621 | 0.00036621 | 0.00036621 | 0.0 | 0.11 Other | | 0.0221 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 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 : 1203494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203494 -329.79664 -329.79664 209.70172 -50.650986 43.594101 636.16203 -329.79664 0 1203500 -329.7982 -329.7982 103.42124 134.92272 15.323164 160.01784 -329.7982 0 1203600 -329.79898 -329.79898 -0.43890639 -0.80513148 -0.78828047 0.27669278 -329.79898 0 1203700 -329.79899 -329.79899 1.4053593 1.2857837 0.28163825 2.648656 -329.79899 0 1203800 -329.79899 -329.79899 0.56907369 -0.01139719 0.016114132 1.7025041 -329.79899 0 1203900 -329.79899 -329.79899 -0.20526509 0.0065765894 -0.17845397 -0.44391788 -329.79899 0 1204000 -329.79899 -329.79899 0.079494609 0.059851559 0.090424156 0.088208112 -329.79899 0 1204100 -329.79899 -329.79899 -0.0011364323 -0.0022143262 -0.0036414029 0.0024464322 -329.79899 0 1204200 -329.79899 -329.79899 -8.4899421e-05 -8.4833244e-05 -8.5279633e-05 -8.4585385e-05 -329.79899 0 1204246 -329.79899 -329.79899 -6.0825977e-08 -1.5833e-06 -1.7520185e-06 3.1528406e-06 -329.79899 0 Loop time of 0.575418 on 1 procs for 752 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.796635012 -329.798990536 -329.798990536 Force two-norm initial, final = 0.820152 1.44448e-08 Force max component initial, final = 0.78964 3.91316e-09 Final line search alpha, max atom move = 1 3.91316e-09 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47792 | 0.47792 | 0.47792 | 0.0 | 83.06 Neigh | 0.025338 | 0.025338 | 0.025338 | 0.0 | 4.40 Comm | 0.017883 | 0.017883 | 0.017883 | 0.0 | 3.11 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.02 Modify | 0.00065875 | 0.00065875 | 0.00065875 | 0.0 | 0.11 Other | | 0.05349 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 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 : 1204246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204246 -329.76589 -329.76589 159.22121 -30.121469 32.483206 475.30189 -329.76589 0 1204300 -329.76718 -329.76718 -2.5435352 22.143572 -31.206619 1.4324414 -329.76718 0 1204400 -329.76721 -329.76721 -0.065551553 0.22528199 -0.23197763 -0.18995902 -329.76721 0 1204500 -329.76721 -329.76721 -0.30956145 -0.41702432 -0.21689428 -0.29476575 -329.76721 0 1204600 -329.76721 -329.76721 0.0541047 0.068094545 0.047884639 0.046334918 -329.76721 0 1204700 -329.76721 -329.76721 -0.00077253403 -0.030326254 0.0021093405 0.025899312 -329.76721 0 1204800 -329.76721 -329.76721 -0.00013159687 0.00017147776 -0.00041354502 -0.00015272334 -329.76721 0 1204900 -329.76721 -329.76721 -1.2760307e-05 -0.00012705451 0.00010062126 -1.184768e-05 -329.76721 0 1205000 -329.76721 -329.76721 -1.170865e-06 -1.1552507e-06 -1.1678087e-06 -1.1895357e-06 -329.76721 0 1205026 -329.76721 -329.76721 -3.7665632e-08 -3.7056123e-08 -3.7078437e-08 -3.8862335e-08 -329.76721 0 Loop time of 0.574261 on 1 procs for 780 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.765894659 -329.767208899 -329.767208899 Force two-norm initial, final = 0.61194 8.37046e-11 Force max component initial, final = 0.590077 4.82442e-11 Final line search alpha, max atom move = 1 4.82442e-11 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.478 | 0.478 | 0.478 | 0.0 | 83.24 Neigh | 0.024446 | 0.024446 | 0.024446 | 0.0 | 4.26 Comm | 0.017746 | 0.017746 | 0.017746 | 0.0 | 3.09 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.03 Modify | 0.00067306 | 0.00067306 | 0.00067306 | 0.0 | 0.12 Other | | 0.05324 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 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 : 1205026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205026 -329.74552 -329.74552 111.51282 0.46863651 21.578146 312.49168 -329.74552 0 1205100 -329.74609 -329.74609 10.694938 13.882259 3.2853751 14.917182 -329.74609 0 1205200 -329.74609 -329.74609 -0.052625115 -0.30015686 0.048314427 0.093967088 -329.74609 0 1205300 -329.74609 -329.74609 -0.10191331 -0.10315892 -0.10380356 -0.098777452 -329.74609 0 1205400 -329.74609 -329.74609 0.00092399247 0.0038406663 0.0027354995 -0.0038041884 -329.74609 0 1205500 -329.74609 -329.74609 -0.0033142202 -0.0036706914 -0.0024172256 -0.0038547435 -329.74609 0 1205600 -329.74609 -329.74609 -4.2428227e-07 -2.8495706e-07 -2.1419353e-06 1.1540456e-06 -329.74609 0 1205700 -329.74609 -329.74609 1.4385448e-06 8.838501e-07 2.8920779e-06 5.3970643e-07 -329.74609 0 1205800 -329.74609 -329.74609 2.8705943e-08 4.219893e-08 2.1459253e-08 2.2459648e-08 -329.74609 0 1205864 -329.74609 -329.74609 2.4552507e-09 1.4337759e-09 2.510217e-09 3.4217593e-09 -329.74609 0 Loop time of 0.586824 on 1 procs for 838 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 = -329.745518679 -329.74609439 -329.74609439 Force two-norm initial, final = 0.401627 6.82002e-12 Force max component initial, final = 0.388005 4.24854e-12 Final line search alpha, max atom move = 1 4.24854e-12 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49627 | 0.49627 | 0.49627 | 0.0 | 84.57 Neigh | 0.018008 | 0.018008 | 0.018008 | 0.0 | 3.07 Comm | 0.017677 | 0.017677 | 0.017677 | 0.0 | 3.01 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.03 Modify | 0.00069761 | 0.00069761 | 0.00069761 | 0.0 | 0.12 Other | | 0.05398 | | | 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: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 49 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 : 1205864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205864 -329.73624 -329.73624 55.363561 12.424528 10.249585 143.41657 -329.73624 0 1205900 -329.73637 -329.73637 -2.3629355 -0.29107316 -1.8152502 -4.9824832 -329.73637 0 1206000 -329.73637 -329.73637 -1.1475233 -0.83505579 -1.5394484 -1.0680658 -329.73637 0 1206100 -329.73637 -329.73637 -0.080975716 -0.37584424 0.077828369 0.055088728 -329.73637 0 1206200 -329.73637 -329.73637 -0.023608511 -0.093205712 -0.036042204 0.058422384 -329.73637 0 1206291 -329.73637 -329.73637 0.0017004876 -4.6713381e-05 0.004270102 0.00087807409 -329.73637 0 Loop time of 0.299504 on 1 procs for 427 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 = -329.736239408 -329.736371258 -329.736371258 Force two-norm initial, final = 0.185384 5.44603e-06 Force max component initial, final = 0.178091 5.30281e-06 Final line search alpha, max atom move = 1 5.30281e-06 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25162 | 0.25162 | 0.25162 | 0.0 | 84.01 Neigh | 0.010936 | 0.010936 | 0.010936 | 0.0 | 3.65 Comm | 0.0090859 | 0.0090859 | 0.0090859 | 0.0 | 3.03 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.02 Modify | 0.0003798 | 0.0003798 | 0.0003798 | 0.0 | 0.13 Other | | 0.02742 | | | 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: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 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 : 1206291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206291 -329.73838 -329.73838 -11.403771 -2.4742416 -1.5131827 -30.223888 -329.73838 0 1206300 -329.7384 -329.7384 -4.8522465 -15.210353 4.2922914 -3.6386783 -329.7384 0 1206400 -329.7384 -329.7384 0.16919488 0.39548597 1.1952988 -1.0832001 -329.7384 0 1206500 -329.73841 -329.73841 0.17323347 0.13948631 -0.8764296 1.2566437 -329.73841 0 1206600 -329.73841 -329.73841 -0.26476387 -0.33402838 0.044381709 -0.50464495 -329.73841 0 1206700 -329.73841 -329.73841 -0.003380423 -0.0023535326 -0.0012250654 -0.0065626711 -329.73841 0 1206800 -329.73841 -329.73841 -2.9554022e-05 -0.0001613753 3.4644986e-05 3.8068254e-05 -329.73841 0 1206900 -329.73841 -329.73841 1.2173031e-05 5.6606161e-06 2.2408338e-05 8.4501375e-06 -329.73841 0 1206973 -329.73841 -329.73841 -5.6486073e-10 1.6468836e-08 4.5094416e-08 -6.3257834e-08 -329.73841 0 Loop time of 0.493534 on 1 procs for 682 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.738384576 -329.738405312 -329.738405312 Force two-norm initial, final = 0.0422497 2.95939e-10 Force max component initial, final = 0.0375331 7.85557e-11 Final line search alpha, max atom move = 1 7.85557e-11 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42459 | 0.42459 | 0.42459 | 0.0 | 86.03 Neigh | 0.0067849 | 0.0067849 | 0.0067849 | 0.0 | 1.37 Comm | 0.014683 | 0.014683 | 0.014683 | 0.0 | 2.97 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00066042 | 0.00066042 | 0.00066042 | 0.0 | 0.13 Other | | 0.0467 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1206973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206973 -329.75178 -329.75178 -72.867613 -10.257298 -12.662653 -195.68289 -329.75178 0 1207000 -329.75202 -329.75202 -15.449483 -0.70116174 -15.214942 -30.432343 -329.75202 0 1207100 -329.75204 -329.75204 0.17928803 0.27471357 -0.16542442 0.42857495 -329.75204 0 1207200 -329.75204 -329.75204 1.0671389 0.85348267 1.5408744 0.80705974 -329.75204 0 1207300 -329.75204 -329.75204 0.14608641 -0.21667618 0.52614798 0.12878742 -329.75204 0 1207400 -329.75204 -329.75204 -0.027764953 -0.032326461 -0.0191741 -0.031794297 -329.75204 0 1207500 -329.75204 -329.75204 0.0015492869 0.0032364862 0.0026881781 -0.0012768035 -329.75204 0 1207600 -329.75204 -329.75204 9.3193375e-06 2.1763494e-06 2.7207687e-06 2.3060894e-05 -329.75204 0 1207638 -329.75204 -329.75204 -5.6612009e-07 1.094262e-06 -2.0284019e-06 -7.6422043e-07 -329.75204 0 Loop time of 0.504318 on 1 procs for 665 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 = -329.751783908 -329.752038317 -329.752038317 Force two-norm initial, final = 0.252606 3.08638e-09 Force max component initial, final = 0.243003 2.51872e-09 Final line search alpha, max atom move = 1 2.51872e-09 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42078 | 0.42078 | 0.42078 | 0.0 | 83.44 Neigh | 0.019245 | 0.019245 | 0.019245 | 0.0 | 3.82 Comm | 0.015792 | 0.015792 | 0.015792 | 0.0 | 3.13 Output | 0.00011754 | 0.00011754 | 0.00011754 | 0.0 | 0.02 Modify | 0.00062704 | 0.00062704 | 0.00062704 | 0.0 | 0.12 Other | | 0.04775 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1207638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1207638 -329.77586 -329.77586 -119.64397 9.702433 -22.526528 -346.10781 -329.77586 0 1207700 -329.77662 -329.77662 -0.36307708 -0.20197888 -0.27781104 -0.60944131 -329.77662 0 1207800 -329.77663 -329.77663 0.08829843 0.54738252 -0.088183305 -0.19430392 -329.77663 0 1207900 -329.77663 -329.77663 -0.0076872435 -0.203958 0.027713664 0.15318261 -329.77663 0 1208000 -329.77663 -329.77663 -0.0019359412 0.0015376311 0.002409634 -0.0097550885 -329.77663 0 1208100 -329.77663 -329.77663 -0.00020902921 -0.0024304622 0.0018489563 -4.558175e-05 -329.77663 0 1208200 -329.77663 -329.77663 -0.00040520465 -0.00024245713 -0.00069548546 -0.00027767137 -329.77663 0 1208300 -329.77663 -329.77663 -7.5810899e-05 -8.0549885e-05 -7.3812878e-05 -7.3069934e-05 -329.77663 0 1208400 -329.77663 -329.77663 -1.3541724e-08 -1.0349432e-07 4.3010074e-08 1.9859072e-08 -329.77663 0 Loop time of 0.520104 on 1 procs for 762 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.775855905 -329.776629403 -329.776629403 Force two-norm initial, final = 0.445628 7.04093e-10 Force max component initial, final = 0.429776 1.65897e-10 Final line search alpha, max atom move = 1 1.65897e-10 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43732 | 0.43732 | 0.43732 | 0.0 | 84.08 Neigh | 0.020356 | 0.020356 | 0.020356 | 0.0 | 3.91 Comm | 0.015568 | 0.015568 | 0.015568 | 0.0 | 2.99 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.00059557 | 0.00059557 | 0.00059557 | 0.0 | 0.11 Other | | 0.04615 | | | 8.87 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: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 1208400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1208400 -329.80988 -329.80988 -161.54895 35.289747 -31.714726 -488.22186 -329.80988 0 1208500 -329.81142 -329.81142 16.617046 11.53072 40.181231 -1.8608116 -329.81142 0 1208600 -329.81143 -329.81143 -0.80831945 -1.4977892 -1.4357353 0.50856609 -329.81143 0 1208700 -329.81144 -329.81144 -1.5678901 -0.65292836 -0.98528226 -3.0654597 -329.81144 0 1208800 -329.81144 -329.81144 -0.023205649 0.0022047118 -0.03376618 -0.038055479 -329.81144 0 1208900 -329.81144 -329.81144 -0.015405447 -0.016167956 -0.009027706 -0.021020677 -329.81144 0 1209000 -329.81144 -329.81144 -0.018709615 0.062201253 -0.10698855 -0.011341551 -329.81144 0 1209100 -329.81144 -329.81144 -0.0031156785 -0.007101526 -0.0042465003 0.0020009909 -329.81144 0 1209200 -329.81144 -329.81144 0.0015577201 0.0037434233 0.0011406087 -0.00021087169 -329.81144 0 1209300 -329.81144 -329.81144 5.0736917e-07 2.0497583e-07 -8.2452359e-07 2.1416553e-06 -329.81144 0 1209400 -329.81144 -329.81144 2.3159736e-07 2.8822673e-07 2.4006683e-07 1.6649851e-07 -329.81144 0 1209486 -329.81144 -329.81144 -4.1022495e-09 3.394033e-09 -6.7947622e-09 -8.9060193e-09 -329.81144 0 Loop time of 0.769336 on 1 procs for 1086 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.809883941 -329.81143717 -329.81143717 Force two-norm initial, final = 0.629519 3.57822e-11 Force max component initial, final = 0.606179 1.10584e-11 Final line search alpha, max atom move = 1 1.10584e-11 Iterations, force evaluations = 1086 2172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64939 | 0.64939 | 0.64939 | 0.0 | 84.41 Neigh | 0.025652 | 0.025652 | 0.025652 | 0.0 | 3.33 Comm | 0.023159 | 0.023159 | 0.023159 | 0.0 | 3.01 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.02 Modify | 0.00097036 | 0.00097036 | 0.00097036 | 0.0 | 0.13 Other | | 0.07001 | | | 9.10 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: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 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 : 1209486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209486 -329.85359 -329.85359 -208.91623 43.097373 -40.932585 -628.91348 -329.85359 0 1209500 -329.85593 -329.85593 -1.2069474 44.713437 -9.0196975 -39.314582 -329.85593 0 1209600 -329.85621 -329.85621 3.1893559 4.3789459 1.759766 3.4293556 -329.85621 0 1209700 -329.85621 -329.85621 0.29743259 0.95769202 -0.54612873 0.48073448 -329.85621 0 1209800 -329.85621 -329.85621 0.59016626 0.046968651 0.91968249 0.80384764 -329.85621 0 1209900 -329.85621 -329.85621 -0.00051475681 0.015439009 -0.031653181 0.014669901 -329.85621 0 1210000 -329.85621 -329.85621 0.0093716147 0.019051785 0.0036090561 0.0054540032 -329.85621 0 1210100 -329.85621 -329.85621 -2.1662395e-06 3.6417616e-06 -0.00013797829 0.00012783781 -329.85621 0 1210188 -329.85621 -329.85621 -3.0500814e-07 -3.2484515e-08 -8.1335466e-07 -6.9185243e-08 -329.85621 0 Loop time of 0.496313 on 1 procs for 702 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 = -329.853586215 -329.856208135 -329.856208135 Force two-norm initial, final = 0.810336 1.18854e-09 Force max component initial, final = 0.780748 1.00953e-09 Final line search alpha, max atom move = 1 1.00953e-09 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41566 | 0.41566 | 0.41566 | 0.0 | 83.75 Neigh | 0.021073 | 0.021073 | 0.021073 | 0.0 | 4.25 Comm | 0.014977 | 0.014977 | 0.014977 | 0.0 | 3.02 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.03 Modify | 0.00056863 | 0.00056863 | 0.00056863 | 0.0 | 0.11 Other | | 0.04388 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1210188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210188 -329.90723 -329.90723 -259.34185 36.070942 -49.189623 -764.90687 -329.90723 0 1210200 -329.9106 -329.9106 163.33525 55.445149 433.06378 1.4968283 -329.9106 0 1210300 -329.91118 -329.91118 21.680257 41.274777 25.815689 -2.0496957 -329.91118 0 1210400 -329.91119 -329.91119 -0.98714042 -2.5031276 0.58894087 -1.0472346 -329.91119 0 1210500 -329.9112 -329.9112 -0.12379473 -0.21587831 -0.15839906 0.0028931903 -329.9112 0 1210600 -329.9112 -329.9112 -0.13798923 -0.18243207 -0.24995543 0.01841981 -329.9112 0 1210700 -329.9112 -329.9112 -0.12714851 -0.19326747 -0.15809229 -0.030085769 -329.9112 0 1210796 -329.9112 -329.9112 -0.035350427 -0.031311221 0.0047994558 -0.079539515 -329.9112 0 Loop time of 0.487566 on 1 procs for 608 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 = -329.907234568 -329.911195579 -329.911195579 Force two-norm initial, final = 0.983977 0.000108435 Force max component initial, final = 0.949392 9.87342e-05 Final line search alpha, max atom move = 1 9.87342e-05 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38757 | 0.38757 | 0.38757 | 0.0 | 79.49 Neigh | 0.039807 | 0.039807 | 0.039807 | 0.0 | 8.16 Comm | 0.015768 | 0.015768 | 0.015768 | 0.0 | 3.23 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.03 Modify | 0.00059485 | 0.00059485 | 0.00059485 | 0.0 | 0.12 Other | | 0.0437 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1210796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210796 -329.97096 -329.97096 -300.14216 33.997923 -53.267144 -881.15725 -329.97096 0 1210800 -329.97266 -329.97266 -752.26688 -1252.111 -875.76795 -128.92167 -329.97266 0 1210900 -329.97635 -329.97635 -0.50451997 0.80225084 -0.91302178 -1.402789 -329.97635 0 1211000 -329.97636 -329.97636 -1.2905651 0.38674168 -1.4987494 -2.7596875 -329.97636 0 1211100 -329.97636 -329.97636 -0.0020825561 0.00090432153 -0.0026753739 -0.0044766159 -329.97636 0 1211200 -329.97636 -329.97636 -0.00034626981 -0.0013038674 0.00074746721 -0.00048240926 -329.97636 0 1211300 -329.97636 -329.97636 -9.3448574e-08 -1.3255368e-06 8.9884923e-07 1.463418e-07 -329.97636 0 1211391 -329.97636 -329.97636 -3.8350528e-09 1.8191703e-09 -2.8438848e-09 -1.0480444e-08 -329.97636 0 Loop time of 0.435367 on 1 procs for 595 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.970963502 -329.976361442 -329.976361442 Force two-norm initial, final = 1.13278 1.48547e-11 Force max component initial, final = 1.09342 1.30069e-11 Final line search alpha, max atom move = 1 1.30069e-11 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35258 | 0.35258 | 0.35258 | 0.0 | 80.98 Neigh | 0.031001 | 0.031001 | 0.031001 | 0.0 | 7.12 Comm | 0.013665 | 0.013665 | 0.013665 | 0.0 | 3.14 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.02 Modify | 0.00045538 | 0.00045538 | 0.00045538 | 0.0 | 0.10 Other | | 0.03757 | | | 8.63 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: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 90 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1211391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1211391 -330.04355 -330.04355 -321.88327 44.45712 -52.017624 -958.08932 -330.04355 0 1211400 -330.04873 -330.04873 -67.467731 -74.100624 -142.5177 14.215129 -330.04873 0 1211500 -330.05015 -330.05015 -0.8804723 -3.6630504 1.1080775 -0.086444074 -330.05015 0 1211600 -330.05018 -330.05018 -0.20897177 -0.85396444 0.34277677 -0.11572763 -330.05018 0 1211700 -330.05019 -330.05019 0.044506695 -0.091605089 -0.39872851 0.62385368 -330.05019 0 1211800 -330.05019 -330.05019 -0.010361354 -0.03217709 0.010976795 -0.0098837681 -330.05019 0 1211900 -330.05019 -330.05019 -6.17134e-05 5.7229212e-05 0.00016419539 -0.0004065648 -330.05019 0 1212000 -330.05019 -330.05019 1.2279849e-06 1.3194643e-06 8.7477487e-07 1.4897156e-06 -330.05019 0 1212013 -330.05019 -330.05019 -5.0038983e-07 -5.1162619e-07 -5.0342065e-07 -4.8612265e-07 -330.05019 0 Loop time of 0.45412 on 1 procs for 622 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 = -330.043550056 -330.050185628 -330.050185628 Force two-norm initial, final = 1.2324 1.24497e-09 Force max component initial, final = 1.18855 6.34387e-10 Final line search alpha, max atom move = 1 6.34387e-10 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36258 | 0.36258 | 0.36258 | 0.0 | 79.84 Neigh | 0.03746 | 0.03746 | 0.03746 | 0.0 | 8.25 Comm | 0.014503 | 0.014503 | 0.014503 | 0.0 | 3.19 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.03 Modify | 0.00050473 | 0.00050473 | 0.00050473 | 0.0 | 0.11 Other | | 0.03895 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 105 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1212013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1212013 -330.12167 -330.12167 -327.36672 51.467958 -48.822789 -984.74534 -330.12167 0 1212100 -330.12902 -330.12902 9.2251063 14.433352 8.9935143 4.2484522 -330.12902 0 1212200 -330.12908 -330.12908 -2.397418 -3.3283826 0.76168275 -4.6255541 -330.12908 0 1212300 -330.12908 -330.12908 -0.39160003 -0.63971941 -0.15469394 -0.38038675 -330.12908 0 1212400 -330.12908 -330.12908 -0.057581064 0.16491075 -0.066441804 -0.27121214 -330.12908 0 1212500 -330.12908 -330.12908 -0.0078720562 0.0032354196 -0.041705153 0.014853565 -330.12908 0 1212600 -330.12908 -330.12908 0.00027279811 0.00029073116 0.00010786336 0.0004197998 -330.12908 0 1212700 -330.12908 -330.12908 2.0283583e-06 -2.7389178e-06 2.4499329e-05 -1.5675337e-05 -330.12908 0 1212788 -330.12908 -330.12908 5.2840271e-07 8.8186144e-07 1.3072664e-07 5.7262006e-07 -330.12908 0 Loop time of 0.548725 on 1 procs for 775 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 = -330.121667878 -330.129083937 -330.129083937 Force two-norm initial, final = 1.26854 1.32086e-09 Force max component initial, final = 1.22127 1.09309e-09 Final line search alpha, max atom move = 1 1.09309e-09 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45512 | 0.45512 | 0.45512 | 0.0 | 82.94 Neigh | 0.028304 | 0.028304 | 0.028304 | 0.0 | 5.16 Comm | 0.016743 | 0.016743 | 0.016743 | 0.0 | 3.05 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00063157 | 0.00063157 | 0.00063157 | 0.0 | 0.12 Other | | 0.0478 | | | 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: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 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 : 1212788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1212788 -330.20011 -330.20011 -322.75235 37.886803 -46.694653 -959.4492 -330.20011 0 1212800 -330.20659 -330.20659 252.61656 40.945222 556.31147 160.593 -330.20659 0 1212900 -330.20768 -330.20768 6.2143023 6.5393143 4.8770584 7.2265342 -330.20768 0 1213000 -330.20768 -330.20768 0.090102638 0.82792887 -0.30679298 -0.25082798 -330.20768 0 1213100 -330.20768 -330.20768 -0.49840996 -0.59329362 -0.48355429 -0.41838196 -330.20768 0 1213200 -330.20768 -330.20768 -0.39460579 -0.55474661 -0.33658611 -0.29248465 -330.20768 0 1213300 -330.20768 -330.20768 -0.059188922 -0.022371654 -0.11431194 -0.04088317 -330.20768 0 1213400 -330.20768 -330.20768 -0.19415902 -0.17053615 -0.11442802 -0.29751288 -330.20768 0 1213500 -330.20768 -330.20768 0.0010812822 0.047090003 0.033870629 -0.077716786 -330.20768 0 1213600 -330.20768 -330.20768 -0.0049731539 -0.0080552312 -0.015941994 0.0090777632 -330.20768 0 1213700 -330.20768 -330.20768 3.3237333e-05 3.2393402e-05 1.8709216e-05 4.8609382e-05 -330.20768 0 1213800 -330.20768 -330.20768 5.4424175e-07 1.2478334e-06 1.3085816e-05 -1.2700924e-05 -330.20768 0 1213900 -330.20768 -330.20768 -8.1843457e-08 3.196291e-07 2.3599668e-07 -8.0115615e-07 -330.20768 0 1213991 -330.20768 -330.20768 8.9316307e-09 8.4065372e-09 9.650705e-09 8.73765e-09 -330.20768 0 Loop time of 0.849668 on 1 procs for 1203 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 = -330.200113802 -330.207683888 -330.207683888 Force two-norm initial, final = 1.23755 2.16278e-11 Force max component initial, final = 1.18956 1.19623e-11 Final line search alpha, max atom move = 1 1.19623e-11 Iterations, force evaluations = 1203 2406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7065 | 0.7065 | 0.7065 | 0.0 | 83.15 Neigh | 0.041309 | 0.041309 | 0.041309 | 0.0 | 4.86 Comm | 0.025755 | 0.025755 | 0.025755 | 0.0 | 3.03 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.02 Modify | 0.00096726 | 0.00096726 | 0.00096726 | 0.0 | 0.11 Other | | 0.07495 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 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 : 1213991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213991 -330.27242 -330.27242 -306.46806 1.7787391 -44.267416 -876.91552 -330.27242 0 1214000 -330.27784 -330.27784 -79.088505 -34.478177 -158.09851 -44.688833 -330.27784 0 1214100 -330.27924 -330.27924 -3.7614852 -0.23750484 3.9451857 -14.992136 -330.27924 0 1214200 -330.27931 -330.27931 1.0885603 11.400736 -3.3156351 -4.8194203 -330.27931 0 1214300 -330.27931 -330.27931 -0.00074130246 0.12241515 -0.035294327 -0.089344729 -330.27931 0 1214399 -330.27931 -330.27931 -0.0064640093 -0.012960365 -0.01314759 0.0067159268 -330.27931 0 Loop time of 0.355194 on 1 procs for 408 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 = -330.272417547 -330.279311893 -330.279311893 Force two-norm initial, final = 1.13242 2.73615e-05 Force max component initial, final = 1.08693 1.62923e-05 Final line search alpha, max atom move = 1 1.62923e-05 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25084 | 0.25084 | 0.25084 | 0.0 | 70.62 Neigh | 0.063781 | 0.063781 | 0.063781 | 0.0 | 17.96 Comm | 0.012807 | 0.012807 | 0.012807 | 0.0 | 3.61 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.02 Modify | 0.00035405 | 0.00035405 | 0.00035405 | 0.0 | 0.10 Other | | 0.02733 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 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 : 1214399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1214399 -330.33132 -330.33132 -265.34355 -44.175433 -36.23976 -715.61546 -330.33132 0 1214400 -330.33152 -330.33152 208.20995 312.44456 311.9596 0.2256847 -330.33152 0 1214500 -330.33643 -330.33643 -7.6693397 -5.8871779 -5.562144 -11.558697 -330.33643 0 1214600 -330.33645 -330.33645 -0.6153504 0.2141028 -1.131123 -0.92903101 -330.33645 0 1214700 -330.33645 -330.33645 -0.21817301 -0.25748319 -0.085118038 -0.31191779 -330.33645 0 1214800 -330.33645 -330.33645 -0.021256858 -0.15550886 -0.0029939335 0.094732222 -330.33645 0 1214900 -330.33645 -330.33645 -0.00098305874 0.040668354 -0.031560042 -0.012057489 -330.33645 0 1215000 -330.33645 -330.33645 -0.1157887 -0.078217606 -0.094050113 -0.17509839 -330.33645 0 1215100 -330.33645 -330.33645 -0.002402552 -0.014847957 -0.002918959 0.01055926 -330.33645 0 1215186 -330.33645 -330.33645 0.0005000034 0.0098514421 -4.0073178e-05 -0.0083113587 -330.33645 0 Loop time of 0.559951 on 1 procs for 787 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 = -330.331315234 -330.336448373 -330.336448373 Force two-norm initial, final = 0.92729 1.61541e-05 Force max component initial, final = 0.886765 1.22024e-05 Final line search alpha, max atom move = 1 1.22024e-05 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46885 | 0.46885 | 0.46885 | 0.0 | 83.73 Neigh | 0.023373 | 0.023373 | 0.023373 | 0.0 | 4.17 Comm | 0.016989 | 0.016989 | 0.016989 | 0.0 | 3.03 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.03 Modify | 0.00064278 | 0.00064278 | 0.00064278 | 0.0 | 0.11 Other | | 0.04995 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 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 : 1215186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1215186 -330.36961 -330.36961 -176.23068 -74.185406 -14.304715 -440.20192 -330.36961 0 1215200 -330.37163 -330.37163 16.799037 -10.493879 35.880174 25.010816 -330.37163 0 1215300 -330.37191 -330.37191 2.5357874 11.217083 -5.0084476 1.3987266 -330.37191 0 1215400 -330.37194 -330.37194 2.3683504 1.9019241 2.8305583 2.3725687 -330.37194 0 1215500 -330.37194 -330.37194 -0.094371801 -0.069314002 0.01274018 -0.22654158 -330.37194 0 1215593 -330.37194 -330.37194 -0.053038067 -0.056122446 -0.058265641 -0.044726115 -330.37194 0 Loop time of 0.306979 on 1 procs for 407 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.369609768 -330.371937157 -330.371937157 Force two-norm initial, final = 0.578231 0.00011469 Force max component initial, final = 0.545351 7.21674e-05 Final line search alpha, max atom move = 1 7.21674e-05 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24614 | 0.24614 | 0.24614 | 0.0 | 80.18 Neigh | 0.024396 | 0.024396 | 0.024396 | 0.0 | 7.95 Comm | 0.0097644 | 0.0097644 | 0.0097644 | 0.0 | 3.18 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.02 Modify | 0.00033689 | 0.00033689 | 0.00033689 | 0.0 | 0.11 Other | | 0.02627 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1215593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1215593 -330.38192 -330.38192 -21.314086 -65.140661 31.458265 -30.259862 -330.38192 0 1215600 -330.38208 -330.38208 -3.7958408 -7.8411386 -3.8932581 0.34687436 -330.38208 0 1215700 -330.38214 -330.38214 -0.8047904 -1.3842872 -0.46853259 -0.56155145 -330.38214 0 1215800 -330.38214 -330.38214 -0.93219063 -0.66992007 -1.9317295 -0.19492233 -330.38214 0 1215900 -330.38214 -330.38214 -0.36226738 -0.21660614 -0.006648827 -0.86354718 -330.38214 0 1216000 -330.38214 -330.38214 1.5415501 0.81128838 2.2653546 1.5480073 -330.38214 0 1216100 -330.38215 -330.38215 0.16562642 0.59796799 -0.019120675 -0.081968067 -330.38215 0 1216200 -330.38215 -330.38215 0.11351724 -0.18871977 0.37805542 0.15121607 -330.38215 0 1216300 -330.38215 -330.38215 0.39967496 0.235938 0.2835107 0.67957618 -330.38215 0 1216400 -330.38215 -330.38215 0.0064810016 0.029551478 0.068946395 -0.079054868 -330.38215 0 1216500 -330.38215 -330.38215 0.0028585346 0.0030122333 0.0030535314 0.0025098391 -330.38215 0 1216600 -330.38215 -330.38215 3.8284328e-05 3.9577985e-05 4.1272568e-05 3.400243e-05 -330.38215 0 1216700 -330.38215 -330.38215 -6.5099419e-08 -1.5982966e-07 1.283533e-09 -3.6752132e-08 -330.38215 0 1216702 -330.38215 -330.38215 -3.0184898e-07 1.3594246e-06 -1.7688296e-06 -4.961419e-07 -330.38215 0 Loop time of 0.808916 on 1 procs for 1109 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.381916458 -330.382145791 -330.382145791 Force two-norm initial, final = 0.111131 2.88009e-09 Force max component initial, final = 0.080686 2.19076e-09 Final line search alpha, max atom move = 1 2.19076e-09 Iterations, force evaluations = 1109 2218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69897 | 0.69897 | 0.69897 | 0.0 | 86.41 Neigh | 0.0080907 | 0.0080907 | 0.0080907 | 0.0 | 1.00 Comm | 0.023684 | 0.023684 | 0.023684 | 0.0 | 2.93 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.03 Modify | 0.0010078 | 0.0010078 | 0.0010078 | 0.0 | 0.12 Other | | 0.07694 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1216702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1216702 -330.36588 -330.36588 156.33593 -51.516469 96.511273 424.013 -330.36588 0 1216800 -330.36737 -330.36737 2.0614176 2.0881968 1.9377387 2.1583172 -330.36737 0 1216900 -330.36739 -330.36739 1.9047862 2.054079 2.6792326 0.98104716 -330.36739 0 1217000 -330.36739 -330.36739 -0.011538971 0.28652358 -0.33643966 0.015299168 -330.36739 0 1217100 -330.36739 -330.36739 -0.089315251 -0.10300755 -0.052675775 -0.11226242 -330.36739 0 1217200 -330.36739 -330.36739 0.010909825 0.005919735 0.019956209 0.0068535325 -330.36739 0 1217300 -330.36739 -330.36739 -0.00010643542 -0.00053677591 2.6628405e-05 0.00019084125 -330.36739 0 1217400 -330.36739 -330.36739 -8.7848148e-06 -4.6885238e-06 -5.6734036e-07 -2.109858e-05 -330.36739 0 1217500 -330.36739 -330.36739 5.588604e-10 4.1635566e-08 -1.0620339e-08 -2.9338646e-08 -330.36739 0 1217546 -330.36739 -330.36739 -2.4485849e-09 -2.3855174e-09 -5.607005e-10 -4.3995367e-09 -330.36739 0 Loop time of 0.596693 on 1 procs for 844 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.365879554 -330.36738578 -330.36738578 Force two-norm initial, final = 0.56414 7.35342e-12 Force max component initial, final = 0.525187 5.44867e-12 Final line search alpha, max atom move = 1 5.44867e-12 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50061 | 0.50061 | 0.50061 | 0.0 | 83.90 Neigh | 0.024152 | 0.024152 | 0.024152 | 0.0 | 4.05 Comm | 0.017945 | 0.017945 | 0.017945 | 0.0 | 3.01 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.02 Modify | 0.00068879 | 0.00068879 | 0.00068879 | 0.0 | 0.12 Other | | 0.05316 | | | 8.91 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: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1217546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1217546 -330.32824 -330.32824 245.9532 -76.373189 135.39504 678.83776 -330.32824 0 1217600 -330.33167 -330.33167 3.0421557 1.6146965 6.7189784 0.79279225 -330.33167 0 1217700 -330.33173 -330.33173 -0.13327608 0.0073835981 -2.9887738 2.581562 -330.33173 0 1217800 -330.33173 -330.33173 -0.52073568 -0.83684473 -0.19524834 -0.53011398 -330.33173 0 1217900 -330.33173 -330.33173 -0.77890775 -0.80489752 -0.59230999 -0.93951574 -330.33173 0 1218000 -330.33173 -330.33173 -0.012488691 -0.01899808 -0.0033871696 -0.015080824 -330.33173 0 1218100 -330.33173 -330.33173 -7.562704e-05 0.0001457383 -0.00019905814 -0.00017356128 -330.33173 0 1218200 -330.33173 -330.33173 -5.8602463e-07 -1.9539259e-06 -4.0297373e-07 5.9882575e-07 -330.33173 0 1218300 -330.33173 -330.33173 1.1897819e-09 -1.3420411e-08 1.6699563e-08 2.9019366e-10 -330.33173 0 1218348 -330.33173 -330.33173 -2.076108e-09 -1.2150218e-09 1.4690414e-09 -6.4823434e-09 -330.33173 0 Loop time of 0.569538 on 1 procs for 802 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.328240875 -330.33172601 -330.33172601 Force two-norm initial, final = 0.89698 1.01279e-11 Force max component initial, final = 0.840912 8.02864e-12 Final line search alpha, max atom move = 1 8.02864e-12 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47588 | 0.47588 | 0.47588 | 0.0 | 83.55 Neigh | 0.023943 | 0.023943 | 0.023943 | 0.0 | 4.20 Comm | 0.017296 | 0.017296 | 0.017296 | 0.0 | 3.04 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.0012465 | 0.0012465 | 0.0012465 | 0.0 | 0.22 Other | | 0.05105 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3432 ave 3432 max 3432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14776 ave 14776 max 14776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14776 Ave neighs/atom = 127.379 Neighbor list builds = 65 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 : 1218348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1218348 -330.27752 -330.27752 280.62664 -105.32676 150.99177 796.21491 -330.27752 0 1218400 -330.28199 -330.28199 -20.445002 -89.000258 -16.139792 43.805044 -330.28199 0 1218500 -330.2821 -330.2821 -1.0519564 -1.0579279 -0.17739323 -1.9205481 -330.2821 0 1218600 -330.2821 -330.2821 -0.044666343 -0.19908913 0.13894499 -0.073854893 -330.2821 0 1218700 -330.2821 -330.2821 -0.033737387 -0.042496727 -0.068733835 0.0100184 -330.2821 0 1218800 -330.2821 -330.2821 0.0017407077 0.0019695478 0.001812867 0.0014397084 -330.2821 0 1218900 -330.2821 -330.2821 -1.98771e-05 -0.00079532787 -0.00047323329 0.0012089299 -330.2821 0 1219000 -330.2821 -330.2821 -1.4261155e-05 -1.2396396e-05 -1.7756863e-05 -1.2630206e-05 -330.2821 0 1219100 -330.2821 -330.2821 9.289363e-09 -8.3076854e-08 6.594702e-08 4.4997923e-08 -330.2821 0 1219181 -330.2821 -330.2821 -1.2063879e-08 -7.8526446e-09 -1.466351e-08 -1.3675481e-08 -330.2821 0 Loop time of 0.597031 on 1 procs for 833 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.277519277 -330.282100724 -330.282100724 Force two-norm initial, final = 1.05251 2.71169e-11 Force max component initial, final = 0.98648 1.81693e-11 Final line search alpha, max atom move = 1 1.81693e-11 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49208 | 0.49208 | 0.49208 | 0.0 | 82.42 Neigh | 0.03237 | 0.03237 | 0.03237 | 0.0 | 5.42 Comm | 0.018441 | 0.018441 | 0.018441 | 0.0 | 3.09 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00066161 | 0.00066161 | 0.00066161 | 0.0 | 0.11 Other | | 0.05335 | | | 8.94 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: 14788 ave 14788 max 14788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14788 Ave neighs/atom = 127.483 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 : 1219181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219181 -330.2206 -330.2206 285.75592 -121.63696 151.40758 827.49714 -330.2206 0 1219200 -330.22501 -330.22501 -10.156387 -14.452313 -18.88977 2.8729211 -330.22501 0 1219300 -330.22538 -330.22538 -7.6894386 -5.014959 -6.8882607 -11.165096 -330.22538 0 1219400 -330.22538 -330.22538 0.5090026 1.3772853 0.16764296 -0.0179204 -330.22538 0 1219500 -330.22538 -330.22538 0.1899594 -0.0018706838 0.1814739 0.39027499 -330.22538 0 1219600 -330.22538 -330.22538 0.0049741098 0.0066560935 0.002273137 0.0059930988 -330.22538 0 1219700 -330.22538 -330.22538 3.0568201e-06 -1.2866569e-05 1.8657103e-05 3.3799263e-06 -330.22538 0 1219800 -330.22538 -330.22538 9.4458068e-06 8.3544904e-06 9.1719114e-06 1.0811018e-05 -330.22538 0 1219900 -330.22538 -330.22538 5.0365158e-09 1.2213473e-09 4.3456671e-09 9.5425331e-09 -330.22538 0 1219957 -330.22538 -330.22538 -1.6080456e-09 -5.2974781e-09 -1.4272182e-09 1.9005596e-09 -330.22538 0 Loop time of 0.595142 on 1 procs for 776 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.220596884 -330.225381467 -330.225381467 Force two-norm initial, final = 1.09423 1.04556e-11 Force max component initial, final = 1.02543 6.56766e-12 Final line search alpha, max atom move = 1 6.56766e-12 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49111 | 0.49111 | 0.49111 | 0.0 | 82.52 Neigh | 0.029373 | 0.029373 | 0.029373 | 0.0 | 4.94 Comm | 0.018609 | 0.018609 | 0.018609 | 0.0 | 3.13 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.0007484 | 0.0007484 | 0.0007484 | 0.0 | 0.13 Other | | 0.05516 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 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 : 1219957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219957 -330.16303 -330.16303 274.80617 -118.27145 142.79056 799.8994 -330.16303 0 1220000 -330.16722 -330.16722 24.72996 62.079177 0.081858564 12.028845 -330.16722 0 1220100 -330.16738 -330.16738 1.7999088 -0.016845234 5.6277668 -0.21119505 -330.16738 0 1220200 -330.16738 -330.16738 0.52295127 0.22300204 -0.24048598 1.5863378 -330.16738 0 1220300 -330.16738 -330.16738 0.77857936 1.1618066 1.0704497 0.10348185 -330.16738 0 1220380 -330.16738 -330.16738 -4.8347919e-05 0.0010925356 0.0086462828 -0.0098838621 -330.16738 0 Loop time of 0.346966 on 1 procs for 423 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.163032972 -330.167383528 -330.167383528 Force two-norm initial, final = 1.0565 2.85044e-05 Force max component initial, final = 0.991424 1.22484e-05 Final line search alpha, max atom move = 1 1.22484e-05 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2678 | 0.2678 | 0.2678 | 0.0 | 77.18 Neigh | 0.0368 | 0.0368 | 0.0368 | 0.0 | 10.61 Comm | 0.011718 | 0.011718 | 0.011718 | 0.0 | 3.38 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.03 Modify | 0.00039601 | 0.00039601 | 0.00039601 | 0.0 | 0.11 Other | | 0.03014 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 102 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1220380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220380 -330.1092 -330.1092 254.63104 -95.281773 129.15875 730.01615 -330.1092 0 1220400 -330.11248 -330.11248 5.4155293 -19.208009 6.1610082 29.293588 -330.11248 0 1220500 -330.11274 -330.11274 -0.25844909 -1.425544 1.4612579 -0.81106117 -330.11274 0 1220600 -330.11275 -330.11275 -0.39067901 -0.36952391 -1.1641663 0.36165319 -330.11275 0 1220700 -330.11275 -330.11275 -0.05408851 -0.051406585 0.095966936 -0.20682588 -330.11275 0 1220800 -330.11275 -330.11275 -0.016066802 -0.011653003 -0.016799638 -0.019747765 -330.11275 0 1220900 -330.11275 -330.11275 -0.0045413974 -0.0036291828 -0.0045938173 -0.0054011921 -330.11275 0 1221000 -330.11275 -330.11275 7.3881989e-07 3.4986086e-05 -2.4365429e-05 -8.4041975e-06 -330.11275 0 1221047 -330.11275 -330.11275 4.1871419e-07 1.8221423e-06 -1.0427812e-07 -4.6172161e-07 -330.11275 0 Loop time of 0.484419 on 1 procs for 667 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.109195477 -330.11274592 -330.11274592 Force two-norm initial, final = 0.961335 2.84323e-09 Force max component initial, final = 0.904984 2.25969e-09 Final line search alpha, max atom move = 1 2.25969e-09 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4044 | 0.4044 | 0.4044 | 0.0 | 83.48 Neigh | 0.019979 | 0.019979 | 0.019979 | 0.0 | 4.12 Comm | 0.014853 | 0.014853 | 0.014853 | 0.0 | 3.07 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00057387 | 0.00057387 | 0.00057387 | 0.0 | 0.12 Other | | 0.0445 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14721 ave 14721 max 14721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14721 Ave neighs/atom = 126.905 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 : 1221047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1221047 -330.06232 -330.06232 224.83248 -64.54344 110.81962 628.22125 -330.06232 0 1221100 -330.06485 -330.06485 14.674995 -10.051126 26.44591 27.630201 -330.06485 0 1221200 -330.06491 -330.06491 -0.22677247 1.8876593 0.1568641 -2.7248408 -330.06491 0 1221300 -330.06491 -330.06491 0.032494324 -0.0041604904 0.27620955 -0.17456609 -330.06491 0 1221400 -330.06491 -330.06491 -0.0021623421 0.01423001 -0.0093278808 -0.011389155 -330.06491 0 1221500 -330.06491 -330.06491 -1.8409039e-06 -7.5312707e-06 3.0787494e-06 -1.0701905e-06 -330.06491 0 1221600 -330.06491 -330.06491 -7.1301247e-08 -5.9837469e-08 -1.2093008e-07 -3.3136193e-08 -330.06491 0 1221641 -330.06491 -330.06491 4.5164662e-08 4.1274217e-08 4.2244749e-08 5.1975019e-08 -330.06491 0 Loop time of 0.550988 on 1 procs for 594 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 = -330.062318512 -330.06491125 -330.06491125 Force two-norm initial, final = 0.824355 1.05786e-10 Force max component initial, final = 0.778937 6.44385e-11 Final line search alpha, max atom move = 1 6.44385e-11 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44934 | 0.44934 | 0.44934 | 0.0 | 81.55 Neigh | 0.02724 | 0.02724 | 0.02724 | 0.0 | 4.94 Comm | 0.025271 | 0.025271 | 0.025271 | 0.0 | 4.59 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00054979 | 0.00054979 | 0.00054979 | 0.0 | 0.10 Other | | 0.04848 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14723 ave 14723 max 14723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14723 Ave neighs/atom = 126.922 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 : 1221641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1221641 -330.0244 -330.0244 183.8731 -38.435495 87.061815 502.99298 -330.0244 0 1221700 -330.02602 -330.02602 19.641165 15.307995 22.478022 21.137478 -330.02602 0 1221800 -330.02604 -330.02604 -0.55273794 -0.11019777 -1.5373239 -0.010692096 -330.02604 0 1221900 -330.02604 -330.02604 -0.90078121 -1.1726351 -0.15482362 -1.3748849 -330.02604 0 1222000 -330.02604 -330.02604 -0.28462832 -0.25259578 -0.27658935 -0.32469984 -330.02604 0 1222100 -330.02604 -330.02604 0.036259373 0.038658325 0.033919042 0.036200752 -330.02604 0 1222200 -330.02604 -330.02604 0.0002484878 -0.00054088998 0.0011872357 9.9117663e-05 -330.02604 0 1222300 -330.02604 -330.02604 -3.0665387e-06 -2.9129247e-05 2.7943468e-05 -8.0138372e-06 -330.02604 0 1222400 -330.02604 -330.02604 -1.8220844e-07 -1.2458799e-07 -8.6374041e-08 -3.3566329e-07 -330.02604 0 Loop time of 0.559013 on 1 procs for 759 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.02439594 -330.026042675 -330.026042675 Force two-norm initial, final = 0.65787 5.67024e-10 Force max component initial, final = 0.623773 4.16238e-10 Final line search alpha, max atom move = 1 4.16238e-10 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47241 | 0.47241 | 0.47241 | 0.0 | 84.51 Neigh | 0.016368 | 0.016368 | 0.016368 | 0.0 | 2.93 Comm | 0.016907 | 0.016907 | 0.016907 | 0.0 | 3.02 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.02 Modify | 0.00066376 | 0.00066376 | 0.00066376 | 0.0 | 0.12 Other | | 0.05253 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14711 ave 14711 max 14711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14711 Ave neighs/atom = 126.819 Neighbor list builds = 49 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1222400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222400 -329.99653 -329.99653 136.97071 -14.191383 60.455981 364.64753 -329.99653 0 1222500 -329.99739 -329.99739 0.84552821 0.89822562 0.78104868 0.85731033 -329.99739 0 1222600 -329.99739 -329.99739 0.043869429 0.096886148 0.057571364 -0.022849224 -329.99739 0 1222700 -329.99739 -329.99739 0.054583947 0.02782715 0.055780575 0.080144117 -329.99739 0 1222800 -329.99739 -329.99739 0.00028574232 0.0044814226 -0.0040537907 0.00042959513 -329.99739 0 1222900 -329.99739 -329.99739 4.3632087e-07 -5.4837302e-06 8.075598e-06 -1.2829051e-06 -329.99739 0 1223000 -329.99739 -329.99739 4.3064217e-07 -1.5721553e-07 1.4149335e-06 3.420849e-08 -329.99739 0 1223100 -329.99739 -329.99739 -1.7512246e-09 -2.4865104e-09 -9.4633462e-09 6.6961828e-09 -329.99739 0 1223108 -329.99739 -329.99739 -7.4604989e-09 3.2562945e-09 -7.7034241e-09 -1.7934367e-08 -329.99739 0 Loop time of 0.512462 on 1 procs for 708 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.99652735 -329.997386316 -329.997386316 Force two-norm initial, final = 0.475058 2.534e-11 Force max component initial, final = 0.452274 2.22433e-11 Final line search alpha, max atom move = 1 2.22433e-11 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43066 | 0.43066 | 0.43066 | 0.0 | 84.04 Neigh | 0.017703 | 0.017703 | 0.017703 | 0.0 | 3.45 Comm | 0.015603 | 0.015603 | 0.015603 | 0.0 | 3.04 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.03 Modify | 0.00061703 | 0.00061703 | 0.00061703 | 0.0 | 0.12 Other | | 0.04774 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 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 : 1223108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1223108 -329.97959 -329.97959 85.842569 4.7935202 34.190364 218.54382 -329.97959 0 1223200 -329.9799 -329.9799 -0.84158687 -3.310315 0.87459277 -0.089038393 -329.9799 0 1223300 -329.9799 -329.9799 -0.24475798 -0.11858449 -0.19246342 -0.42322602 -329.9799 0 1223400 -329.9799 -329.9799 -0.1721022 -0.090497557 -0.1892595 -0.23654954 -329.9799 0 1223500 -329.9799 -329.9799 -0.027844856 -0.18482682 -0.082959914 0.18425217 -329.9799 0 1223600 -329.9799 -329.9799 -0.0092336643 0.0559979 -0.034254029 -0.049444864 -329.9799 0 1223700 -329.9799 -329.9799 -0.0032257821 -0.013225464 0.0067816807 -0.0032335634 -329.9799 0 1223800 -329.9799 -329.9799 -0.0027243156 0.0064450492 -0.021756187 0.0071381912 -329.9799 0 1223900 -329.9799 -329.9799 -3.0789678e-06 3.5273384e-05 -6.1747767e-05 1.723748e-05 -329.9799 0 1224000 -329.9799 -329.9799 -4.8776397e-07 -8.5439509e-07 -1.1971437e-06 5.8824687e-07 -329.9799 0 1224008 -329.9799 -329.9799 -2.6118867e-07 -8.9121054e-06 7.9221923e-06 2.0634719e-07 -329.9799 0 Loop time of 0.638728 on 1 procs for 900 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.979590788 -329.979897376 -329.979897376 Force two-norm initial, final = 0.283832 1.48595e-08 Force max component initial, final = 0.271092 1.10559e-08 Final line search alpha, max atom move = 1 1.10559e-08 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54805 | 0.54805 | 0.54805 | 0.0 | 85.80 Neigh | 0.010233 | 0.010233 | 0.010233 | 0.0 | 1.60 Comm | 0.018858 | 0.018858 | 0.018858 | 0.0 | 2.95 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00085092 | 0.00085092 | 0.00085092 | 0.0 | 0.13 Other | | 0.06059 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 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 : 1224008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1224008 -329.97423 -329.97423 25.624113 3.3535344 8.8305488 64.688257 -329.97423 0 1224100 -329.97426 -329.97426 0.055656511 0.20471857 -0.03178976 -0.0059592778 -329.97426 0 1224200 -329.97426 -329.97426 -0.033325142 -0.098092829 0.046548784 -0.04843138 -329.97426 0 1224300 -329.97426 -329.97426 0.0013313904 -0.0031433014 0.017348563 -0.01021109 -329.97426 0 1224400 -329.97426 -329.97426 -0.00047085321 0.0019423713 0.001194968 -0.0045498989 -329.97426 0 1224415 -329.97426 -329.97426 5.1704177e-06 -0.00011598468 0.00010694196 2.4553974e-05 -329.97426 0 Loop time of 0.309164 on 1 procs for 407 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.974227196 -329.974260604 -329.974260604 Force two-norm initial, final = 0.0842739 2.58213e-07 Force max component initial, final = 0.0802481 1.43887e-07 Final line search alpha, max atom move = 1 1.43887e-07 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26342 | 0.26342 | 0.26342 | 0.0 | 85.21 Neigh | 0.0060554 | 0.0060554 | 0.0060554 | 0.0 | 1.96 Comm | 0.0092895 | 0.0092895 | 0.0092895 | 0.0 | 3.00 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.03 Modify | 0.00040007 | 0.00040007 | 0.00040007 | 0.0 | 0.13 Other | | 0.02992 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 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 : 1224415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1224415 -329.98054 -329.98054 -38.077065 -7.464446 -16.09552 -90.67123 -329.98054 0 1224500 -329.98062 -329.98062 0.93803087 -0.55743129 0.15542059 3.2161033 -329.98062 0 1224600 -329.98062 -329.98062 0.71447639 0.71790386 0.12826011 1.2972652 -329.98062 0 1224700 -329.98062 -329.98062 0.60691249 0.48303103 0.26785819 1.0698483 -329.98062 0 1224800 -329.98062 -329.98062 -0.037435149 -0.080776812 -0.080426411 0.048897778 -329.98062 0 1224900 -329.98062 -329.98062 -0.027851077 -0.035639661 -0.023600337 -0.024313232 -329.98062 0 1225000 -329.98062 -329.98062 0.0048278217 0.016943061 0.0039966124 -0.0064562083 -329.98062 0 1225025 -329.98062 -329.98062 -0.00016468541 0.012491982 0.0021464929 -0.015132532 -329.98062 0 Loop time of 0.455895 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 = -329.980540525 -329.980623754 -329.980623754 Force two-norm initial, final = 0.121161 2.48411e-05 Force max component initial, final = 0.112483 1.87728e-05 Final line search alpha, max atom move = 1 1.87728e-05 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38968 | 0.38968 | 0.38968 | 0.0 | 85.48 Neigh | 0.0065944 | 0.0065944 | 0.0065944 | 0.0 | 1.45 Comm | 0.013809 | 0.013809 | 0.013809 | 0.0 | 3.03 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.0005765 | 0.0005765 | 0.0005765 | 0.0 | 0.13 Other | | 0.04513 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1225025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1225025 -329.99813 -329.99813 -94.020212 -2.2903074 -41.129303 -238.64103 -329.99813 0 1225100 -329.99857 -329.99857 -7.4646981 -13.615384 -3.8404518 -4.9382588 -329.99857 0 1225200 -329.99857 -329.99857 0.12566881 1.6559957 0.19546077 -1.4744501 -329.99857 0 1225300 -329.99857 -329.99857 -0.018606685 -0.20189445 0.13397715 0.012097247 -329.99857 0 1225400 -329.99857 -329.99857 -0.017420559 -0.018840182 -0.020978862 -0.012442633 -329.99857 0 1225500 -329.99857 -329.99857 -0.00025367969 -0.00029581481 -0.0002577229 -0.00020750135 -329.99857 0 1225600 -329.99857 -329.99857 -3.4903445e-07 4.1072677e-08 -3.7739793e-07 -7.1077811e-07 -329.99857 0 1225700 -329.99857 -329.99857 -2.9797393e-09 -2.5334141e-09 -4.9962881e-09 -1.4095158e-09 -329.99857 0 1225737 -329.99857 -329.99857 1.3424104e-09 8.4358379e-10 6.3156065e-11 3.1204914e-09 -329.99857 0 Loop time of 0.515266 on 1 procs for 712 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.998130957 -329.998572929 -329.998572929 Force two-norm initial, final = 0.31298 5.40565e-12 Force max component initial, final = 0.29604 3.87109e-12 Final line search alpha, max atom move = 1 3.87109e-12 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43716 | 0.43716 | 0.43716 | 0.0 | 84.84 Neigh | 0.013072 | 0.013072 | 0.013072 | 0.0 | 2.54 Comm | 0.015504 | 0.015504 | 0.015504 | 0.0 | 3.01 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00067592 | 0.00067592 | 0.00067592 | 0.0 | 0.13 Other | | 0.04874 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1225737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1225737 -330.02629 -330.02629 -142.96664 16.018579 -66.514179 -378.40431 -330.02629 0 1225800 -330.02734 -330.02734 2.729283 -0.31680667 3.5998705 4.9047853 -330.02734 0 1225900 -330.02736 -330.02736 0.067330886 -0.66850348 0.91335169 -0.042855547 -330.02736 0 1226000 -330.02736 -330.02736 0.37781249 0.25948696 -0.14877473 1.0227252 -330.02736 0 1226100 -330.02736 -330.02736 -0.040417661 0.10666952 0.20115193 -0.42907443 -330.02736 0 1226200 -330.02736 -330.02736 0.0066060427 0.036672188 0.033742799 -0.050596859 -330.02736 0 1226300 -330.02736 -330.02736 0.00056249616 0.00074477659 0.00064779194 0.00029491995 -330.02736 0 1226400 -330.02736 -330.02736 2.2496859e-05 2.54225e-05 2.0820691e-05 2.1247385e-05 -330.02736 0 1226500 -330.02736 -330.02736 -3.6645664e-06 -5.1294618e-06 -2.252431e-06 -3.6118063e-06 -330.02736 0 1226600 -330.02736 -330.02736 -2.0784637e-08 -3.2147047e-08 -8.6308856e-09 -2.1575978e-08 -330.02736 0 1226700 -330.02736 -330.02736 -7.9573257e-09 -1.2356856e-08 -3.955817e-09 -7.5593036e-09 -330.02736 0 1226758 -330.02736 -330.02736 -5.6857591e-09 -5.5322403e-10 -3.54773e-09 -1.2956323e-08 -330.02736 0 Loop time of 0.713067 on 1 procs for 1021 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.026291124 -330.027357602 -330.027357602 Force two-norm initial, final = 0.495406 1.69705e-11 Force max component initial, final = 0.469381 1.60719e-11 Final line search alpha, max atom move = 1 1.60719e-11 Iterations, force evaluations = 1021 2042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60614 | 0.60614 | 0.60614 | 0.0 | 85.00 Neigh | 0.017333 | 0.017333 | 0.017333 | 0.0 | 2.43 Comm | 0.02139 | 0.02139 | 0.02139 | 0.0 | 3.00 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.03 Modify | 0.00089359 | 0.00089359 | 0.00089359 | 0.0 | 0.13 Other | | 0.06712 | | | 9.41 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: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 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 : 1226758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1226758 -330.06428 -330.06428 -189.34111 33.523932 -90.712006 -510.83525 -330.06428 0 1226800 -330.06613 -330.06613 35.775668 45.606349 48.170627 13.550029 -330.06613 0 1226900 -330.0662 -330.0662 0.04103374 -0.40806679 -0.97408113 1.5052491 -330.0662 0 1227000 -330.0662 -330.0662 -0.039298398 -0.35720098 0.10209212 0.13721367 -330.0662 0 1227100 -330.0662 -330.0662 -0.39971719 -0.46212063 -0.34893735 -0.38809359 -330.0662 0 1227200 -330.0662 -330.0662 1.3401437e-05 -0.0023746629 -0.0020620617 0.0044769289 -330.0662 0 1227300 -330.0662 -330.0662 4.6405112e-05 -0.00047235149 0.00092331234 -0.00031174551 -330.0662 0 1227384 -330.0662 -330.0662 8.7525816e-05 1.9522529e-05 4.7045828e-05 0.00019600909 -330.0662 0 Loop time of 0.46356 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 = -330.064278941 -330.06620058 -330.06620058 Force two-norm initial, final = 0.668571 2.51935e-07 Force max component initial, final = 0.633572 2.4312e-07 Final line search alpha, max atom move = 1 2.4312e-07 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37988 | 0.37988 | 0.37988 | 0.0 | 81.95 Neigh | 0.025602 | 0.025602 | 0.025602 | 0.0 | 5.52 Comm | 0.014588 | 0.014588 | 0.014588 | 0.0 | 3.15 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.02 Modify | 0.00057364 | 0.00057364 | 0.00057364 | 0.0 | 0.12 Other | | 0.04281 | | | 9.24 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: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 1227384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1227384 -330.11108 -330.11108 -228.0331 54.074352 -110.27328 -627.90037 -330.11108 0 1227400 -330.11371 -330.11371 -19.629771 -49.023234 123.34957 -133.21565 -330.11371 0 1227500 -330.11398 -330.11398 2.7999454 5.5332213 -1.7498193 4.6164343 -330.11398 0 1227600 -330.11399 -330.11399 1.8263458 3.1796224 0.89825393 1.4011612 -330.11399 0 1227700 -330.11399 -330.11399 2.0477548 3.303514 2.3267207 0.51302983 -330.11399 0 1227800 -330.11399 -330.11399 -0.42216236 -0.54615672 -1.4053176 0.68498722 -330.11399 0 1227900 -330.11399 -330.11399 -0.13550096 -0.13706069 0.08086826 -0.35031044 -330.11399 0 1228000 -330.11399 -330.11399 -0.13270903 -0.039036432 -0.14051713 -0.21857351 -330.11399 0 1228100 -330.11399 -330.11399 0.58261705 0.52359267 0.61393108 0.6103274 -330.11399 0 1228200 -330.11399 -330.11399 0.0010634355 -0.0047558484 -0.0082802484 0.016226403 -330.11399 0 1228300 -330.11399 -330.11399 -0.0018859067 -0.0015761598 -0.0016652627 -0.0024162977 -330.11399 0 1228400 -330.11399 -330.11399 0.00019525113 0.00039882179 0.0002767093 -8.9777715e-05 -330.11399 0 1228500 -330.11399 -330.11399 4.9878749e-07 4.5200435e-07 3.8129516e-07 6.6306295e-07 -330.11399 0 1228600 -330.11399 -330.11399 3.8202729e-09 -3.581088e-09 -2.1888527e-08 3.6930434e-08 -330.11399 0 1228700 -330.11399 -330.11399 4.2983899e-10 -7.0583239e-10 8.074907e-10 1.1878587e-09 -330.11399 0 1228733 -330.11399 -330.11399 -1.3616201e-09 -1.0237469e-09 -2.2199166e-09 -8.4119677e-10 -330.11399 0 Loop time of 0.946081 on 1 procs for 1349 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.111080791 -330.113988962 -330.113988962 Force two-norm initial, final = 0.821694 3.71031e-12 Force max component initial, final = 0.778636 2.75237e-12 Final line search alpha, max atom move = 1 2.75237e-12 Iterations, force evaluations = 1349 2698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79678 | 0.79678 | 0.79678 | 0.0 | 84.22 Neigh | 0.031229 | 0.031229 | 0.031229 | 0.0 | 3.30 Comm | 0.028855 | 0.028855 | 0.028855 | 0.0 | 3.05 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.02 Modify | 0.0011575 | 0.0011575 | 0.0011575 | 0.0 | 0.12 Other | | 0.08784 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 82 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1228733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1228733 -330.16471 -330.16471 -253.84253 79.093094 -124.13244 -716.48825 -330.16471 0 1228800 -330.16849 -330.16849 11.152166 20.297005 4.2638447 8.8956475 -330.16849 0 1228900 -330.16855 -330.16855 1.910222 5.4080289 -2.3373761 2.6600132 -330.16855 0 1229000 -330.16855 -330.16855 -0.36120966 -0.66391343 0.089069216 -0.50878477 -330.16855 0 1229100 -330.16855 -330.16855 -0.21687098 -0.23817876 -0.22021084 -0.19222335 -330.16855 0 1229200 -330.16855 -330.16855 0.021772234 0.033160781 -0.065504985 0.097660906 -330.16855 0 1229300 -330.16855 -330.16855 -0.00063384653 0.035580202 -0.018050528 -0.019431214 -330.16855 0 1229400 -330.16855 -330.16855 0.00022542371 -0.006347004 0.0021242719 0.0048990032 -330.16855 0 1229500 -330.16855 -330.16855 -4.4970587e-07 1.4319964e-05 1.0982594e-05 -2.6651676e-05 -330.16855 0 1229600 -330.16855 -330.16855 -3.4585593e-07 -3.8627901e-07 -3.3220095e-07 -3.1908783e-07 -330.16855 0 1229700 -330.16855 -330.16855 1.8328584e-09 4.6801207e-09 -5.464106e-10 1.3648649e-09 -330.16855 0 1229708 -330.16855 -330.16855 1.5363425e-10 3.3638539e-09 6.5484184e-10 -3.557793e-09 -330.16855 0 Loop time of 0.678954 on 1 procs for 975 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.164707858 -330.16855293 -330.16855293 Force two-norm initial, final = 0.938691 6.7484e-12 Force max component initial, final = 0.888317 4.41169e-12 Final line search alpha, max atom move = 1 4.41169e-12 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56458 | 0.56458 | 0.56458 | 0.0 | 83.15 Neigh | 0.031058 | 0.031058 | 0.031058 | 0.0 | 4.57 Comm | 0.020907 | 0.020907 | 0.020907 | 0.0 | 3.08 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.03 Modify | 0.00076842 | 0.00076842 | 0.00076842 | 0.0 | 0.11 Other | | 0.06146 | | | 9.05 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: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 1229708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1229708 -330.22182 -330.22182 -266.46127 97.0016 -133.71342 -762.67199 -330.22182 0 1229800 -330.22629 -330.22629 0.40749621 2.5013702 0.45062359 -1.7295052 -330.22629 0 1229900 -330.22632 -330.22632 0.67079441 -2.0987767 0.93302817 3.1781318 -330.22632 0 1230000 -330.22632 -330.22632 -0.12556228 -0.091195135 0.21231825 -0.49780994 -330.22632 0 1230100 -330.22632 -330.22632 -1.391231e-06 0.00055615925 -0.00046145776 -9.8875182e-05 -330.22632 0 1230200 -330.22632 -330.22632 2.0024973e-08 -3.5536915e-07 6.3427598e-07 -2.1883191e-07 -330.22632 0 1230300 -330.22632 -330.22632 -2.9764105e-08 -6.0981477e-08 -2.150267e-08 -6.8081676e-09 -330.22632 0 1230338 -330.22632 -330.22632 1.1055049e-09 8.9521249e-10 4.2594878e-10 1.9953534e-09 -330.22632 0 Loop time of 0.453834 on 1 procs for 630 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.221821847 -330.226324564 -330.226324564 Force two-norm initial, final = 1.00142 5.94667e-12 Force max component initial, final = 0.945373 2.47381e-12 Final line search alpha, max atom move = 1 2.47381e-12 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36342 | 0.36342 | 0.36342 | 0.0 | 80.08 Neigh | 0.035281 | 0.035281 | 0.035281 | 0.0 | 7.77 Comm | 0.014703 | 0.014703 | 0.014703 | 0.0 | 3.24 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00053024 | 0.00053024 | 0.00053024 | 0.0 | 0.12 Other | | 0.03979 | | | 8.77 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: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 Neighbor list builds = 102 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1230338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230338 -330.27758 -330.27758 -262.58093 101.86376 -138.1219 -751.48465 -330.27758 0 1230400 -330.28206 -330.28206 -47.855691 -27.129427 -82.118488 -34.31916 -330.28206 0 1230500 -330.28219 -330.28219 5.1681052 4.4180305 5.7810653 5.3052197 -330.28219 0 1230600 -330.2822 -330.2822 0.058193784 -0.0050893236 0.81290021 -0.63322953 -330.2822 0 1230700 -330.2822 -330.2822 -0.0047511649 -0.0021729795 0.00016875924 -0.012249274 -330.2822 0 1230800 -330.2822 -330.2822 -0.0037922727 -0.0041661821 -0.0052695997 -0.0019410364 -330.2822 0 1230831 -330.2822 -330.2822 0.0012720941 0.0015716704 -0.0015245929 0.0037692048 -330.2822 0 Loop time of 0.362873 on 1 procs for 493 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 = -330.27758245 -330.282195552 -330.282195552 Force two-norm initial, final = 0.989863 6.22513e-06 Force max component initial, final = 0.931299 4.67206e-06 Final line search alpha, max atom move = 1 4.67206e-06 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28536 | 0.28536 | 0.28536 | 0.0 | 78.64 Neigh | 0.03402 | 0.03402 | 0.03402 | 0.0 | 9.38 Comm | 0.012016 | 0.012016 | 0.012016 | 0.0 | 3.31 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.03 Modify | 0.00039101 | 0.00039101 | 0.00039101 | 0.0 | 0.11 Other | | 0.03099 | | | 8.54 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: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 Neighbor list builds = 104 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1230831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230831 -330.32552 -330.32552 -235.19009 95.931478 -133.34232 -668.15944 -330.32552 0 1230900 -330.32939 -330.32939 1.0940067 -0.95035396 6.7060993 -2.4737253 -330.32939 0 1231000 -330.32946 -330.32946 0.012554061 4.1367361 -1.1233379 -2.975736 -330.32946 0 1231100 -330.32946 -330.32946 -0.035261533 0.041346349 -0.10149788 -0.04563307 -330.32946 0 1231200 -330.32946 -330.32946 0.00092033373 0.0020898525 0.011644735 -0.010973586 -330.32946 0 1231300 -330.32946 -330.32946 -0.00044599854 -0.00044978566 -0.00063741041 -0.00025079956 -330.32946 0 1231327 -330.32946 -330.32946 0.0005691372 -0.00053857484 0.0019808591 0.00026512737 -330.32946 0 Loop time of 0.395483 on 1 procs for 496 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 = -330.325516779 -330.329458428 -330.329458428 Force two-norm initial, final = 0.884476 3.14249e-06 Force max component initial, final = 0.827857 2.45406e-06 Final line search alpha, max atom move = 1 2.45406e-06 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31523 | 0.31523 | 0.31523 | 0.0 | 79.71 Neigh | 0.0302 | 0.0302 | 0.0302 | 0.0 | 7.64 Comm | 0.012901 | 0.012901 | 0.012901 | 0.0 | 3.26 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.02 Modify | 0.00046372 | 0.00046372 | 0.00046372 | 0.0 | 0.12 Other | | 0.0366 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 1231327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231327 -330.35791 -330.35791 -173.00235 85.647721 -113.83954 -490.81524 -330.35791 0 1231400 -330.36029 -330.36029 -9.3466756 -0.89715623 -20.600297 -6.542574 -330.36029 0 1231500 -330.36032 -330.36032 3.4042158 5.690111 0.058401661 4.4641347 -330.36032 0 1231600 -330.36032 -330.36032 -1.0048335 -1.4632831 -0.24742029 -1.3037972 -330.36032 0 1231700 -330.36032 -330.36032 -0.14655431 -1.7392526 1.6734215 -0.37383184 -330.36032 0 1231800 -330.36032 -330.36032 0.090328156 0.25993604 0.028229081 -0.017180657 -330.36032 0 1231900 -330.36032 -330.36032 0.026912393 0.03563919 0.014024023 0.031073965 -330.36032 0 1232000 -330.36032 -330.36032 0.00078034707 -0.00044551092 -3.1048427e-05 0.0028176006 -330.36032 0 1232060 -330.36032 -330.36032 -0.00060961192 -0.00055560954 -0.00052711547 -0.00074611074 -330.36032 0 Loop time of 0.538056 on 1 procs for 733 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.357912623 -330.360320345 -330.360320345 Force two-norm initial, final = 0.657739 1.95412e-06 Force max component initial, final = 0.608007 9.24409e-07 Final line search alpha, max atom move = 1 9.24409e-07 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44106 | 0.44106 | 0.44106 | 0.0 | 81.97 Neigh | 0.029714 | 0.029714 | 0.029714 | 0.0 | 5.52 Comm | 0.017013 | 0.017013 | 0.017013 | 0.0 | 3.16 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.03 Modify | 0.00063682 | 0.00063682 | 0.00063682 | 0.0 | 0.12 Other | | 0.04948 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 1232060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1232060 -330.36739 -330.36739 -57.65774 84.653424 -74.495115 -183.13153 -330.36739 0 1232100 -330.36788 -330.36788 -1.2113082 0.10072564 -0.94716499 -2.7874852 -330.36788 0 1232200 -330.36791 -330.36791 -0.6463152 -1.4999804 -0.40854875 -0.030416471 -330.36791 0 1232300 -330.36791 -330.36791 1.587287 0.45533364 2.2584317 2.0480956 -330.36791 0 1232400 -330.36791 -330.36791 0.12826156 0.24723806 0.084147649 0.053398967 -330.36791 0 1232500 -330.36791 -330.36791 -0.0013623185 -0.008154018 0.0012306223 0.0028364402 -330.36791 0 1232522 -330.36791 -330.36791 -0.096985915 -0.13576631 -0.066755578 -0.088435858 -330.36791 0 Loop time of 0.3256 on 1 procs for 462 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 = -330.367388194 -330.367911225 -330.367911225 Force two-norm initial, final = 0.278129 0.000217796 Force max component initial, final = 0.226823 0.000168119 Final line search alpha, max atom move = 1 0.000168119 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26813 | 0.26813 | 0.26813 | 0.0 | 82.35 Neigh | 0.01757 | 0.01757 | 0.01757 | 0.0 | 5.40 Comm | 0.010152 | 0.010152 | 0.010152 | 0.0 | 3.12 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00038815 | 0.00038815 | 0.00038815 | 0.0 | 0.12 Other | | 0.02928 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 1232522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1232522 -330.34841 -330.34841 155.11621 129.98389 -17.65679 353.02152 -330.34841 0 1232600 -330.34963 -330.34963 -7.9908662 -14.935531 3.3286961 -12.365764 -330.34963 0 1232700 -330.34964 -330.34964 -1.5949164 -1.9976457 -1.4413985 -1.345705 -330.34964 0 1232800 -330.34964 -330.34964 0.057388825 0.36345805 0.08580106 -0.27709264 -330.34964 0 1232900 -330.34964 -330.34964 0.0020226853 0.014606413 0.0022985277 -0.010836885 -330.34964 0 1232935 -330.34964 -330.34964 -0.0011361732 0.0036961834 -0.015873827 0.0087691242 -330.34964 0 Loop time of 0.297409 on 1 procs for 413 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.34840714 -330.349643872 -330.349643872 Force two-norm initial, final = 0.486355 2.45023e-05 Force max component initial, final = 0.43722 1.9664e-05 Final line search alpha, max atom move = 1 1.9664e-05 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23936 | 0.23936 | 0.23936 | 0.0 | 80.48 Neigh | 0.022001 | 0.022001 | 0.022001 | 0.0 | 7.40 Comm | 0.0095813 | 0.0095813 | 0.0095813 | 0.0 | 3.22 Output | 5.5313e-05 | 5.5313e-05 | 5.5313e-05 | 0.0 | 0.02 Modify | 0.00034857 | 0.00034857 | 0.00034857 | 0.0 | 0.12 Other | | 0.02606 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 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 : 1232935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1232935 -330.30225 -330.30225 323.78154 132.82246 24.405369 814.1168 -330.30225 0 1233000 -330.30709 -330.30709 6.5822384 28.780202 -29.452487 20.419 -330.30709 0 1233100 -330.30715 -330.30715 -2.488719 0.28049725 -1.6698917 -6.0767625 -330.30715 0 1233200 -330.30715 -330.30715 -0.46971797 -0.60451834 -1.0693735 0.26473797 -330.30715 0 1233300 -330.30715 -330.30715 -0.071158771 0.0077923259 -0.022721169 -0.19854747 -330.30715 0 1233400 -330.30715 -330.30715 0.00093500968 -0.00034449378 -0.0064479457 0.0095974685 -330.30715 0 1233500 -330.30715 -330.30715 5.1151777e-05 -0.00030463445 -0.00013497393 0.00059306372 -330.30715 0 1233570 -330.30715 -330.30715 -1.000437e-05 7.2929629e-05 3.9173711e-06 -0.00010686011 -330.30715 0 Loop time of 0.457771 on 1 procs for 635 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.302251298 -330.30715004 -330.30715004 Force two-norm initial, final = 1.06225 1.62503e-07 Force max component initial, final = 1.00842 1.32342e-07 Final line search alpha, max atom move = 1 1.32342e-07 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37172 | 0.37172 | 0.37172 | 0.0 | 81.20 Neigh | 0.029474 | 0.029474 | 0.029474 | 0.0 | 6.44 Comm | 0.014732 | 0.014732 | 0.014732 | 0.0 | 3.22 Output | 0.00010443 | 0.00010443 | 0.00010443 | 0.0 | 0.02 Modify | 0.00051355 | 0.00051355 | 0.00051355 | 0.0 | 0.11 Other | | 0.04123 | | | 9.01 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: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 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 : 1233570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1233570 -330.23878 -330.23878 383.21073 69.575178 44.028186 1036.0288 -330.23878 0 1233600 -330.24598 -330.24598 -33.254746 -1.1208344 -55.504472 -43.138932 -330.24598 0 1233700 -330.24623 -330.24623 -0.030081515 -0.61210492 1.0499821 -0.52812174 -330.24623 0 1233800 -330.24623 -330.24623 1.1155122 -0.84730429 0.93062482 3.263216 -330.24623 0 1233900 -330.24623 -330.24623 -0.064477944 -0.07329706 -0.035951861 -0.084184912 -330.24623 0 1234000 -330.24623 -330.24623 0.0098889658 0.034083965 -0.0078008705 0.0033838032 -330.24623 0 1234100 -330.24623 -330.24623 0.0028388869 0.0012888265 0.004546483 0.0026813511 -330.24623 0 1234200 -330.24623 -330.24623 3.6161908e-05 -3.2020471e-05 0.00011369528 2.681091e-05 -330.24623 0 1234300 -330.24623 -330.24623 -4.1036509e-05 -4.0079023e-05 -4.1388838e-05 -4.1641666e-05 -330.24623 0 1234400 -330.24623 -330.24623 -9.8416176e-09 7.4917359e-09 -2.1217938e-08 -1.5798651e-08 -330.24623 0 1234465 -330.24623 -330.24623 2.4692976e-09 3.2273724e-09 4.5851954e-09 -4.0467504e-10 -330.24623 0 Loop time of 0.61177 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 = -330.238784122 -330.246233726 -330.246233726 Force two-norm initial, final = 1.33875 8.09079e-12 Force max component initial, final = 1.2836 5.68248e-12 Final line search alpha, max atom move = 1 5.68248e-12 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50456 | 0.50456 | 0.50456 | 0.0 | 82.47 Neigh | 0.032646 | 0.032646 | 0.032646 | 0.0 | 5.34 Comm | 0.019046 | 0.019046 | 0.019046 | 0.0 | 3.11 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00071073 | 0.00071073 | 0.00071073 | 0.0 | 0.12 Other | | 0.05466 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 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 : 1234465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234465 -330.16563 -330.16563 394.2658 0.50134007 51.688679 1130.6074 -330.16563 0 1234500 -330.17393 -330.17393 -3.1316543 -9.4798951 -7.8787206 7.9636527 -330.17393 0 1234600 -330.17416 -330.17416 0.18476279 3.4814252 -3.9820279 1.054891 -330.17416 0 1234700 -330.17416 -330.17416 0.037601017 -0.72237716 0.086303649 0.74887656 -330.17416 0 1234800 -330.17416 -330.17416 0.0042845644 -0.017565376 0.056995864 -0.026576794 -330.17416 0 1234900 -330.17416 -330.17416 0.011496904 0.0076045964 0.0084031437 0.018482971 -330.17416 0 1235000 -330.17416 -330.17416 -0.00024832836 -0.00024747564 -0.00027657514 -0.00022093429 -330.17416 0 1235100 -330.17416 -330.17416 4.7834452e-06 2.9979684e-05 7.7761189e-06 -2.3405468e-05 -330.17416 0 1235200 -330.17416 -330.17416 1.6433971e-05 1.7338093e-05 1.5832973e-05 1.6130846e-05 -330.17416 0 1235249 -330.17416 -330.17416 5.5449044e-09 -2.5974382e-08 8.7873851e-09 3.382171e-08 -330.17416 0 Loop time of 0.533126 on 1 procs for 784 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.165627205 -330.174161027 -330.174161027 Force two-norm initial, final = 1.45785 5.50478e-11 Force max component initial, final = 1.40116 4.19052e-11 Final line search alpha, max atom move = 1 4.19052e-11 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43839 | 0.43839 | 0.43839 | 0.0 | 82.23 Neigh | 0.030201 | 0.030201 | 0.030201 | 0.0 | 5.66 Comm | 0.016617 | 0.016617 | 0.016617 | 0.0 | 3.12 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00065064 | 0.00065064 | 0.00065064 | 0.0 | 0.12 Other | | 0.04715 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14739 Ave neighs/atom = 127.06 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 : 1235249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1235249 -330.08912 -330.08912 385.13156 -47.876346 54.956998 1148.314 -330.08912 0 1235300 -330.09747 -330.09747 99.088625 147.16626 129.50144 20.598167 -330.09747 0 1235400 -330.09763 -330.09763 1.8808225 1.6096052 5.3924155 -1.359553 -330.09763 0 1235500 -330.09763 -330.09763 1.6411561 1.9036698 0.47454525 2.5452532 -330.09763 0 1235600 -330.09763 -330.09763 0.54124399 0.41996181 0.61172043 0.59204973 -330.09763 0 1235700 -330.09763 -330.09763 -0.1781844 -0.20960593 -0.13697101 -0.18797625 -330.09763 0 1235800 -330.09763 -330.09763 -0.06424234 -0.074640883 -0.039591859 -0.078494279 -330.09763 0 1235900 -330.09763 -330.09763 -0.0043713635 0.018577874 0.0018184832 -0.033510447 -330.09763 0 1236000 -330.09763 -330.09763 -0.011682101 -0.012996877 -0.024799216 0.002749791 -330.09763 0 1236100 -330.09763 -330.09763 -0.0045319005 -0.0045560836 -0.0032728131 -0.0057668046 -330.09763 0 1236200 -330.09763 -330.09763 -3.9414797e-05 -3.0959444e-05 -1.5495291e-05 -7.1789656e-05 -330.09763 0 1236300 -330.09763 -330.09763 9.7808509e-07 3.972352e-05 1.3056021e-05 -4.9845286e-05 -330.09763 0 1236400 -330.09763 -330.09763 -5.1334068e-09 -2.1680501e-08 -8.7722917e-09 1.5052572e-08 -330.09763 0 1236428 -330.09763 -330.09763 -1.53215e-09 -7.1082293e-09 -2.5483739e-09 5.060153e-09 -330.09763 0 Loop time of 0.812217 on 1 procs for 1179 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.089116163 -330.097631626 -330.097631626 Force two-norm initial, final = 1.48115 1.4805e-11 Force max component initial, final = 1.4235 8.81639e-12 Final line search alpha, max atom move = 1 8.81639e-12 Iterations, force evaluations = 1179 2358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68266 | 0.68266 | 0.68266 | 0.0 | 84.05 Neigh | 0.029058 | 0.029058 | 0.029058 | 0.0 | 3.58 Comm | 0.024785 | 0.024785 | 0.024785 | 0.0 | 3.05 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.03 Modify | 0.00098419 | 0.00098419 | 0.00098419 | 0.0 | 0.12 Other | | 0.07452 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 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 : 1236428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1236428 -330.01451 -330.01451 368.6801 -66.58666 58.304622 1114.3223 -330.01451 0 1236500 -330.02222 -330.02222 -0.56048303 2.5557319 -4.4819135 0.24473258 -330.02222 0 1236600 -330.02228 -330.02228 2.9094183 5.3638072 2.7170183 0.64742949 -330.02228 0 1236700 -330.02228 -330.02228 0.77905686 0.98998693 1.661655 -0.31447132 -330.02228 0 1236800 -330.02228 -330.02228 0.025952206 0.0059751143 0.047740379 0.024141124 -330.02228 0 1236900 -330.02228 -330.02228 -0.0011830583 -0.0010949021 -0.0013649368 -0.001089336 -330.02228 0 1237000 -330.02228 -330.02228 -6.659165e-05 -0.00011118559 -2.0926719e-05 -6.7662639e-05 -330.02228 0 1237100 -330.02228 -330.02228 -2.2185302e-08 -2.5918199e-07 3.5632871e-08 1.5699321e-07 -330.02228 0 1237200 -330.02228 -330.02228 4.6968364e-08 6.860793e-08 2.9434353e-08 4.2862808e-08 -330.02228 0 1237214 -330.02228 -330.02228 -5.4103973e-09 -5.0525801e-09 -5.6793924e-09 -5.4992195e-09 -330.02228 0 Loop time of 0.5416 on 1 procs for 786 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.014508629 -330.022284053 -330.022284053 Force two-norm initial, final = 1.4376 1.32389e-11 Force max component initial, final = 1.38174 7.04411e-12 Final line search alpha, max atom move = 1 7.04411e-12 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44554 | 0.44554 | 0.44554 | 0.0 | 82.26 Neigh | 0.030512 | 0.030512 | 0.030512 | 0.0 | 5.63 Comm | 0.016994 | 0.016994 | 0.016994 | 0.0 | 3.14 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.02 Modify | 0.00066304 | 0.00066304 | 0.00066304 | 0.0 | 0.12 Other | | 0.04777 | | | 8.82 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: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 88 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1237214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1237214 -330.0575 -330.0575 -165.20082 -49.993802 19.302644 -464.9113 -330.0575 0 1237300 -330.05899 -330.05899 0.25014217 -0.14895578 1.6997523 -0.80036998 -330.05899 0 1237400 -330.05901 -330.05901 1.3981693 0.959241 0.7627512 2.4725157 -330.05901 0 1237500 -330.05901 -330.05901 0.1528204 0.17716528 0.20441558 0.076880354 -330.05901 0 1237600 -330.05901 -330.05901 0.027114959 0.20186308 -0.20521839 0.084700187 -330.05901 0 1237700 -330.05901 -330.05901 0.00039172639 0.0081368547 -0.0028656075 -0.0040960681 -330.05901 0 1237800 -330.05901 -330.05901 2.138464e-05 -0.00033838846 0.00041028059 -7.7382108e-06 -330.05901 0 1237900 -330.05901 -330.05901 3.6968562e-06 1.5759252e-07 -1.8326257e-06 1.2765602e-05 -330.05901 0 1238000 -330.05901 -330.05901 -1.9799082e-09 3.0276057e-08 -2.2758862e-08 -1.3456919e-08 -330.05901 0 1238006 -330.05901 -330.05901 -1.2447966e-09 -6.8189168e-09 -3.0032544e-09 6.0877814e-09 -330.05901 0 Loop time of 0.572055 on 1 procs for 792 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.057498654 -330.05900735 -330.05900735 Force two-norm initial, final = 0.60122 1.89054e-11 Force max component initial, final = 0.576644 8.4565e-12 Final line search alpha, max atom move = 1 8.4565e-12 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47621 | 0.47621 | 0.47621 | 0.0 | 83.25 Neigh | 0.02428 | 0.02428 | 0.02428 | 0.0 | 4.24 Comm | 0.017771 | 0.017771 | 0.017771 | 0.0 | 3.11 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.03 Modify | 0.0007 | 0.0007 | 0.0007 | 0.0 | 0.12 Other | | 0.05295 | | | 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: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 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 : 1238006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1238006 -329.98417 -329.98417 335.66012 -71.945136 71.647205 1007.2783 -329.98417 0 1238100 -329.99044 -329.99044 -32.481583 -37.861974 -29.442586 -30.140188 -329.99044 0 1238200 -329.99046 -329.99046 -5.6632249 -5.2208456 -3.3732513 -8.3955779 -329.99046 0 1238300 -329.99047 -329.99047 -0.5622949 -0.8427522 -1.177498 0.33336545 -329.99047 0 1238400 -329.99047 -329.99047 -0.1085367 -0.099543813 -0.11648377 -0.10958252 -329.99047 0 1238500 -329.99047 -329.99047 0.0010462406 0.0009576664 0.0011545671 0.0010264884 -329.99047 0 1238600 -329.99047 -329.99047 2.0574745e-07 2.0349893e-06 -1.5513046e-06 1.3355766e-07 -329.99047 0 1238700 -329.99047 -329.99047 -4.623271e-08 -9.8753852e-08 -1.1247552e-08 -2.8696725e-08 -329.99047 0 Loop time of 0.487861 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 = -329.984174975 -329.99046563 -329.99046563 Force two-norm initial, final = 1.30132 1.28942e-10 Force max component initial, final = 1.24918 1.22526e-10 Final line search alpha, max atom move = 1 1.22526e-10 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40373 | 0.40373 | 0.40373 | 0.0 | 82.76 Neigh | 0.024342 | 0.024342 | 0.024342 | 0.0 | 4.99 Comm | 0.015213 | 0.015213 | 0.015213 | 0.0 | 3.12 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00055456 | 0.00055456 | 0.00055456 | 0.0 | 0.11 Other | | 0.04393 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 71 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1238700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1238700 -329.92437 -329.92437 308.12736 -57.344845 72.865806 908.8611 -329.92437 0 1238800 -329.92937 -329.92937 -0.79152825 -4.0349739 -2.2903259 3.9507151 -329.92937 0 1238900 -329.92938 -329.92938 0.29805357 0.22113837 0.14957157 0.52345078 -329.92938 0 1239000 -329.92938 -329.92938 0.5286272 1.1877701 0.56777669 -0.16966515 -329.92938 0 1239100 -329.92938 -329.92938 -0.2448112 -0.20675229 -0.24693007 -0.28075122 -329.92938 0 1239200 -329.92938 -329.92938 -0.022521504 -0.047214336 -0.066919337 0.046569161 -329.92938 0 1239300 -329.92938 -329.92938 0.0028157723 -0.0056585475 0.010649986 0.003455879 -329.92938 0 1239400 -329.92938 -329.92938 0.00029667223 0.0047377994 -0.00054777895 -0.0033000037 -329.92938 0 1239418 -329.92938 -329.92938 -0.00038106462 -0.0035462467 -0.0043856488 0.0067887016 -329.92938 0 Loop time of 0.536627 on 1 procs for 718 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 = -329.924371796 -329.929379663 -329.929379663 Force two-norm initial, final = 1.1733 1.12863e-05 Force max component initial, final = 1.12742 8.42016e-06 Final line search alpha, max atom move = 1 8.42016e-06 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43885 | 0.43885 | 0.43885 | 0.0 | 81.78 Neigh | 0.031311 | 0.031311 | 0.031311 | 0.0 | 5.83 Comm | 0.016916 | 0.016916 | 0.016916 | 0.0 | 3.15 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.02 Modify | 0.00060105 | 0.00060105 | 0.00060105 | 0.0 | 0.11 Other | | 0.04882 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3427 ave 3427 max 3427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 1239418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1239418 -329.87393 -329.87393 264.82235 -51.074763 66.604769 778.93704 -329.87393 0 1239500 -329.8775 -329.8775 4.1680145 -14.664771 17.806147 9.3626675 -329.8775 0 1239600 -329.87755 -329.87755 0.4676507 -0.088500955 0.96374455 0.52770852 -329.87755 0 1239700 -329.87755 -329.87755 0.10820238 0.74188828 -0.12307849 -0.29420264 -329.87755 0 1239800 -329.87755 -329.87755 -0.056321499 0.01673486 0.10663843 -0.29233778 -329.87755 0 1239900 -329.87755 -329.87755 0.0094804419 -0.010544935 0.015614414 0.023371847 -329.87755 0 1240000 -329.87755 -329.87755 -0.00068504081 -0.00073516958 -0.0003799413 -0.00094001153 -329.87755 0 1240100 -329.87755 -329.87755 4.6006867e-05 3.5697399e-05 6.0978756e-05 4.1344446e-05 -329.87755 0 1240200 -329.87755 -329.87755 -1.2413958e-07 -1.5023002e-07 -1.6921044e-07 -5.2978298e-08 -329.87755 0 1240206 -329.87755 -329.87755 -5.8989398e-08 -1.1489174e-07 1.7287574e-08 -7.9364028e-08 -329.87755 0 Loop time of 0.584241 on 1 procs for 788 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.873934157 -329.877550399 -329.877550399 Force two-norm initial, final = 1.00535 1.89856e-10 Force max component initial, final = 0.966495 1.42604e-10 Final line search alpha, max atom move = 1 1.42604e-10 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47654 | 0.47654 | 0.47654 | 0.0 | 81.57 Neigh | 0.035117 | 0.035117 | 0.035117 | 0.0 | 6.01 Comm | 0.018528 | 0.018528 | 0.018528 | 0.0 | 3.17 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.02 Modify | 0.00078726 | 0.00078726 | 0.00078726 | 0.0 | 0.13 Other | | 0.05313 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 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 : 1240206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1240206 -329.83323 -329.83323 212.06174 -47.212202 54.452992 628.94443 -329.83323 0 1240300 -329.83556 -329.83556 5.6048421 7.5703667 7.8493398 1.3948196 -329.83556 0 1240400 -329.83556 -329.83556 -0.70040128 -0.40222476 -1.1826064 -0.51637269 -329.83556 0 1240500 -329.83556 -329.83556 -0.2947865 -0.24603348 -0.31633362 -0.32199241 -329.83556 0 1240600 -329.83556 -329.83556 0.020126982 -0.39126659 0.41757158 0.034075947 -329.83556 0 1240700 -329.83556 -329.83556 0.0029315241 0.0016372765 0.0021922381 0.0049650576 -329.83556 0 1240784 -329.83556 -329.83556 0.00093786095 0.0020267451 0.00016751508 0.00061932267 -329.83556 0 Loop time of 0.421315 on 1 procs for 578 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.833230265 -329.835561586 -329.835561586 Force two-norm initial, final = 0.811792 2.64378e-06 Force max component initial, final = 0.780558 2.516e-06 Final line search alpha, max atom move = 1 2.516e-06 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34865 | 0.34865 | 0.34865 | 0.0 | 82.75 Neigh | 0.020871 | 0.020871 | 0.020871 | 0.0 | 4.95 Comm | 0.01301 | 0.01301 | 0.01301 | 0.0 | 3.09 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00049901 | 0.00049901 | 0.00049901 | 0.0 | 0.12 Other | | 0.0382 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 Neighbor list builds = 53 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 : 1240784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1240784 -329.80239 -329.80239 161.22687 -28.460227 40.544885 471.59596 -329.80239 0 1240800 -329.80354 -329.80354 -39.799891 -43.462041 -7.7492885 -68.188345 -329.80354 0 1240900 -329.8037 -329.8037 2.9590361 0.11899964 -0.71324548 9.4713541 -329.8037 0 1241000 -329.8037 -329.8037 0.6303849 1.3473029 1.2992412 -0.75538945 -329.8037 0 1241100 -329.8037 -329.8037 0.10572212 0.17640654 0.15914742 -0.018387613 -329.8037 0 1241200 -329.8037 -329.8037 -0.0031046246 -0.00036692487 -0.0017604619 -0.0071864871 -329.8037 0 1241288 -329.8037 -329.8037 -0.0011261105 -0.0015984171 -0.00054085975 -0.0012390545 -329.8037 0 Loop time of 0.3943 on 1 procs for 504 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.802392283 -329.803697149 -329.803697149 Force two-norm initial, final = 0.607799 2.61469e-06 Force max component initial, final = 0.585384 1.98448e-06 Final line search alpha, max atom move = 1 1.98448e-06 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3123 | 0.3123 | 0.3123 | 0.0 | 79.20 Neigh | 0.033238 | 0.033238 | 0.033238 | 0.0 | 8.43 Comm | 0.012884 | 0.012884 | 0.012884 | 0.0 | 3.27 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.02 Modify | 0.0004549 | 0.0004549 | 0.0004549 | 0.0 | 0.12 Other | | 0.03534 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 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 : 1241288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241288 -329.78199 -329.78199 112.61297 0.37646621 26.679277 310.78317 -329.78199 0 1241300 -329.78248 -329.78248 16.038922 35.780216 -7.2042263 19.540776 -329.78248 0 1241400 -329.78255 -329.78255 -3.7841065 -3.4138717 -6.0771377 -1.86131 -329.78255 0 1241500 -329.78256 -329.78256 0.10316717 -0.50365005 -0.44390464 1.2570562 -329.78256 0 1241600 -329.78256 -329.78256 0.14691493 -0.24206432 -0.047549751 0.73035885 -329.78256 0 1241700 -329.78256 -329.78256 0.11749675 0.15237971 0.016782736 0.18332781 -329.78256 0 1241800 -329.78256 -329.78256 0.016474812 0.012384466 0.035123404 0.0019165647 -329.78256 0 1241900 -329.78256 -329.78256 -0.0014977577 0.0066529009 0.0034431851 -0.014589359 -329.78256 0 1242000 -329.78256 -329.78256 -5.46525e-06 2.4389587e-05 -3.250576e-05 -8.2795764e-06 -329.78256 0 1242100 -329.78256 -329.78256 -3.478758e-08 8.0638981e-07 2.3034171e-07 -1.1410943e-06 -329.78256 0 1242200 -329.78256 -329.78256 3.6742643e-08 2.3142313e-08 1.9791915e-08 6.72937e-08 -329.78256 0 1242213 -329.78256 -329.78256 -1.1425305e-08 -2.4839122e-09 -6.182552e-09 -2.5609451e-08 -329.78256 0 Loop time of 0.670687 on 1 procs for 925 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.781986215 -329.782556556 -329.782556556 Force two-norm initial, final = 0.399752 3.30037e-11 Force max component initial, final = 0.385824 3.17923e-11 Final line search alpha, max atom move = 1 3.17923e-11 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56288 | 0.56288 | 0.56288 | 0.0 | 83.93 Neigh | 0.023663 | 0.023663 | 0.023663 | 0.0 | 3.53 Comm | 0.020543 | 0.020543 | 0.020543 | 0.0 | 3.06 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.03 Modify | 0.00081921 | 0.00081921 | 0.00081921 | 0.0 | 0.12 Other | | 0.0626 | | | 9.33 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: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 59 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1242213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1242213 -329.77275 -329.77275 55.821157 11.777287 12.723547 142.96264 -329.77275 0 1242300 -329.77288 -329.77288 0.61380575 0.44711299 1.216065 0.1782393 -329.77288 0 1242400 -329.77288 -329.77288 0.37061865 0.52848344 0.23247426 0.35089824 -329.77288 0 1242500 -329.77288 -329.77288 0.80597248 0.45193376 1.7119447 0.25403898 -329.77288 0 1242600 -329.77288 -329.77288 -0.063468339 -0.093129209 -0.12082775 0.023551942 -329.77288 0 1242700 -329.77288 -329.77288 0.042658978 0.0074931126 0.02395086 0.096532961 -329.77288 0 1242800 -329.77288 -329.77288 0.013234147 0.066278003 0.013129227 -0.039704789 -329.77288 0 1242900 -329.77288 -329.77288 0.0022651506 0.0030116089 0.0020910546 0.0016927884 -329.77288 0 1243000 -329.77288 -329.77288 1.0547851e-07 -1.2553154e-07 -3.4636708e-06 3.9056379e-06 -329.77288 0 1243100 -329.77288 -329.77288 -1.0566614e-08 3.062655e-08 -4.1354327e-08 -2.0972065e-08 -329.77288 0 1243146 -329.77288 -329.77288 -1.5128664e-09 -1.5843607e-09 2.6480097e-09 -5.6022482e-09 -329.77288 0 Loop time of 0.695246 on 1 procs for 933 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.772752257 -329.772881312 -329.772881312 Force two-norm initial, final = 0.184741 1.63139e-11 Force max component initial, final = 0.1775 6.95562e-12 Final line search alpha, max atom move = 1 6.95562e-12 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59233 | 0.59233 | 0.59233 | 0.0 | 85.20 Neigh | 0.014115 | 0.014115 | 0.014115 | 0.0 | 2.03 Comm | 0.020733 | 0.020733 | 0.020733 | 0.0 | 2.98 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.02 Modify | 0.00089407 | 0.00089407 | 0.00089407 | 0.0 | 0.13 Other | | 0.067 | | | 9.64 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: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 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 : 1243146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243146 -329.77502 -329.77502 -11.299682 -2.5136202 -1.5765668 -29.80886 -329.77502 0 1243200 -329.77504 -329.77504 -0.26960914 -2.5019112 0.095037068 1.5980467 -329.77504 0 1243300 -329.77504 -329.77504 0.84021818 0.52156534 0.12954163 1.8695476 -329.77504 0 1243400 -329.77504 -329.77504 0.18725202 0.27097845 0.097641797 0.19313581 -329.77504 0 1243500 -329.77504 -329.77504 -0.15181352 -0.15817156 -0.15337039 -0.14389861 -329.77504 0 1243600 -329.77504 -329.77504 0.0010526888 0.0067314431 -0.0022641511 -0.0013092258 -329.77504 0 1243700 -329.77504 -329.77504 -1.3113162e-05 -0.00029223668 -0.00013165793 0.00038455513 -329.77504 0 1243800 -329.77504 -329.77504 -3.3569665e-08 -1.1519645e-07 2.6285917e-07 -2.4837172e-07 -329.77504 0 1243900 -329.77504 -329.77504 8.0444477e-07 5.6763192e-07 1.0202926e-06 8.2540974e-07 -329.77504 0 1243926 -329.77504 -329.77504 2.2992006e-09 7.6601291e-09 7.7125663e-09 -8.4750937e-09 -329.77504 0 Loop time of 0.551615 on 1 procs for 780 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 = -329.77501512 -329.775036872 -329.775036872 Force two-norm initial, final = 0.0420805 2.09347e-11 Force max component initial, final = 0.037012 1.0523e-11 Final line search alpha, max atom move = 1 1.0523e-11 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4781 | 0.4781 | 0.4781 | 0.0 | 86.67 Neigh | 0.0041485 | 0.0041485 | 0.0041485 | 0.0 | 0.75 Comm | 0.016 | 0.016 | 0.016 | 0.0 | 2.90 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.03 Modify | 0.00065351 | 0.00065351 | 0.00065351 | 0.0 | 0.12 Other | | 0.05254 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1243926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243926 -329.78857 -329.78857 -73.02302 -9.0184558 -15.346606 -194.704 -329.78857 0 1244000 -329.78883 -329.78883 0.97076358 0.93980628 0.98300603 0.98947842 -329.78883 0 1244100 -329.78883 -329.78883 -0.030023487 -0.035220475 0.31373473 -0.36858472 -329.78883 0 1244200 -329.78883 -329.78883 -0.030534993 0.00086795903 -0.17602779 0.083554854 -329.78883 0 1244300 -329.78883 -329.78883 -0.062227742 -0.063169195 -0.068507339 -0.055006691 -329.78883 0 1244400 -329.78883 -329.78883 -0.00098004168 -0.0012939911 -0.00073262665 -0.0009135073 -329.78883 0 1244500 -329.78883 -329.78883 -2.6174148e-05 -1.3778228e-05 -6.8468248e-05 3.7240318e-06 -329.78883 0 1244600 -329.78883 -329.78883 -1.7323737e-08 2.3651366e-08 2.3991292e-07 -3.1553549e-07 -329.78883 0 1244645 -329.78883 -329.78883 -2.2925358e-09 -2.211154e-09 -2.746051e-09 -1.9204025e-09 -329.78883 0 Loop time of 0.509374 on 1 procs for 719 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.788567514 -329.788827616 -329.788827616 Force two-norm initial, final = 0.251805 1.66593e-11 Force max component initial, final = 0.24175 4.32194e-12 Final line search alpha, max atom move = 1 4.32194e-12 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43298 | 0.43298 | 0.43298 | 0.0 | 85.00 Neigh | 0.012664 | 0.012664 | 0.012664 | 0.0 | 2.49 Comm | 0.015208 | 0.015208 | 0.015208 | 0.0 | 2.99 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00060296 | 0.00060296 | 0.00060296 | 0.0 | 0.12 Other | | 0.0478 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1244645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244645 -329.81278 -329.81278 -121.06752 10.420323 -28.24455 -345.37832 -329.81278 0 1244700 -329.81355 -329.81355 -2.603447 15.342683 -17.783569 -5.3694551 -329.81355 0 1244800 -329.81356 -329.81356 0.18168423 -2.0299303 0.6491458 1.9258372 -329.81356 0 1244900 -329.81356 -329.81356 0.14736408 -0.1416902 0.45071713 0.13306532 -329.81356 0 1245000 -329.81356 -329.81356 -0.085166592 -0.084877825 -0.084025852 -0.0865961 -329.81356 0 1245100 -329.81356 -329.81356 -0.00041200723 0.0023942566 -0.0018782081 -0.0017520702 -329.81356 0 1245200 -329.81356 -329.81356 -0.0012799104 5.6751764e-05 0.00035486045 -0.0042513434 -329.81356 0 1245300 -329.81356 -329.81356 -0.00066146392 -0.00087687968 -0.00081106053 -0.00029645155 -329.81356 0 1245400 -329.81356 -329.81356 -1.9687444e-05 -2.1747752e-05 -2.1572924e-05 -1.5741656e-05 -329.81356 0 1245500 -329.81356 -329.81356 3.487847e-09 1.0225582e-08 2.3490649e-08 -2.325269e-08 -329.81356 0 1245561 -329.81356 -329.81356 -6.8698399e-09 -1.1755112e-08 -5.0710372e-09 -3.7833709e-09 -329.81356 0 Loop time of 0.667628 on 1 procs for 916 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.812777762 -329.813564191 -329.813564191 Force two-norm initial, final = 0.44548 1.76106e-11 Force max component initial, final = 0.428804 1.45925e-11 Final line search alpha, max atom move = 1 1.45925e-11 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56557 | 0.56557 | 0.56557 | 0.0 | 84.71 Neigh | 0.018418 | 0.018418 | 0.018418 | 0.0 | 2.76 Comm | 0.020052 | 0.020052 | 0.020052 | 0.0 | 3.00 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.02 Modify | 0.00082707 | 0.00082707 | 0.00082707 | 0.0 | 0.12 Other | | 0.0626 | | | 9.38 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: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 1245561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245561 -329.84692 -329.84692 -165.47076 32.888933 -40.875904 -488.42529 -329.84692 0 1245600 -329.84843 -329.84843 -5.6417288 -5.2263973 -5.9031705 -5.7956187 -329.84843 0 1245700 -329.8485 -329.8485 4.5672714 3.4436146 7.940314 2.3178857 -329.8485 0 1245800 -329.8485 -329.8485 0.07057605 0.22387442 0.85572231 -0.86786858 -329.8485 0 1245900 -329.8485 -329.8485 -0.0037405394 -0.010547439 0.012471147 -0.013145326 -329.8485 0 1246000 -329.8485 -329.8485 4.4305349e-05 -0.00011158748 0.00016220531 8.2298214e-05 -329.8485 0 1246100 -329.8485 -329.8485 1.1622932e-06 -1.9961183e-05 2.737662e-05 -3.9285576e-06 -329.8485 0 1246176 -329.8485 -329.8485 1.0738479e-06 1.9296766e-05 9.4761615e-06 -2.5551384e-05 -329.8485 0 Loop time of 0.456837 on 1 procs for 615 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.846918328 -329.848496503 -329.848496503 Force two-norm initial, final = 0.630599 4.16669e-08 Force max component initial, final = 0.606338 3.17217e-08 Final line search alpha, max atom move = 1 3.17217e-08 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38065 | 0.38065 | 0.38065 | 0.0 | 83.32 Neigh | 0.01918 | 0.01918 | 0.01918 | 0.0 | 4.20 Comm | 0.013968 | 0.013968 | 0.013968 | 0.0 | 3.06 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.02 Modify | 0.00055003 | 0.00055003 | 0.00055003 | 0.0 | 0.12 Other | | 0.04238 | | | 9.28 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: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 58 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1246176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1246176 -329.89071 -329.89071 -214.72193 37.911331 -52.927247 -629.14987 -329.89071 0 1246200 -329.89316 -329.89316 -46.731566 -91.577156 -18.879027 -29.738516 -329.89316 0 1246300 -329.89336 -329.89336 21.22306 23.25404 17.193892 23.22125 -329.89336 0 1246400 -329.89336 -329.89336 0.62332613 1.217222 0.0035637492 0.64919263 -329.89336 0 1246500 -329.89336 -329.89336 0.26307285 0.22235445 0.55542635 0.011437744 -329.89336 0 1246600 -329.89336 -329.89336 -0.047925248 -0.059332538 0.11511509 -0.1995583 -329.89336 0 1246700 -329.89336 -329.89336 0.39556983 0.42741707 0.12238908 0.63690336 -329.89336 0 1246800 -329.89336 -329.89336 -0.030008992 -0.081691788 -0.13457581 0.12624063 -329.89336 0 1246900 -329.89336 -329.89336 0.14589543 0.19550505 0.12187298 0.12030824 -329.89336 0 1247000 -329.89336 -329.89336 0.00023173893 0.00048815305 -0.00076074155 0.00096780529 -329.89336 0 1247100 -329.89336 -329.89336 -6.9685297e-09 -7.6947425e-06 4.1938755e-06 3.4799614e-06 -329.89336 0 1247200 -329.89336 -329.89336 -2.4635466e-08 -2.2458922e-08 -6.0154176e-08 8.7067001e-09 -329.89336 0 1247264 -329.89336 -329.89336 2.7032978e-09 3.2443823e-09 -1.0263852e-09 5.8918962e-09 -329.89336 0 Loop time of 0.807398 on 1 procs for 1088 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 = -329.890710191 -329.893364187 -329.893364187 Force two-norm initial, final = 0.811466 1.11362e-11 Force max component initial, final = 0.780919 7.3138e-12 Final line search alpha, max atom move = 1 7.3138e-12 Iterations, force evaluations = 1088 2176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67496 | 0.67496 | 0.67496 | 0.0 | 83.60 Neigh | 0.031962 | 0.031962 | 0.031962 | 0.0 | 3.96 Comm | 0.024736 | 0.024736 | 0.024736 | 0.0 | 3.06 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.03 Modify | 0.00097775 | 0.00097775 | 0.00097775 | 0.0 | 0.12 Other | | 0.07454 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 87 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 : 1247264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1247264 -329.9443 -329.9443 -263.34131 33.407407 -61.874361 -761.55699 -329.9443 0 1247300 -329.94807 -329.94807 3.2882436 15.219736 10.301389 -15.656395 -329.94807 0 1247400 -329.94825 -329.94825 -7.7523016 11.31802 -27.890492 -6.6844331 -329.94825 0 1247500 -329.94826 -329.94826 -2.2936598 -4.1255271 0.23377892 -2.9892311 -329.94826 0 1247600 -329.94827 -329.94827 -1.2575454 -0.31420734 -2.3504771 -1.1079517 -329.94827 0 1247700 -329.94827 -329.94827 0.16009704 -0.12287229 0.73112498 -0.12796157 -329.94827 0 1247800 -329.94827 -329.94827 0.0010678311 0.010991264 -0.0017187643 -0.0060690061 -329.94827 0 1247900 -329.94827 -329.94827 -0.00010746415 0.00082444253 -0.0023207734 0.0011739385 -329.94827 0 1248000 -329.94827 -329.94827 1.2086954e-08 4.5417862e-07 -9.6135742e-06 9.1956565e-06 -329.94827 0 1248100 -329.94827 -329.94827 1.0349674e-08 -1.2545713e-09 1.5723505e-08 1.6580089e-08 -329.94827 0 1248154 -329.94827 -329.94827 -2.1777697e-09 -2.1589566e-09 -2.3030041e-09 -2.0713485e-09 -329.94827 0 Loop time of 0.686634 on 1 procs for 890 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.944304363 -329.948266444 -329.948266444 Force two-norm initial, final = 0.980789 5.04445e-12 Force max component initial, final = 0.945083 2.85733e-12 Final line search alpha, max atom move = 1 2.85733e-12 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56223 | 0.56223 | 0.56223 | 0.0 | 81.88 Neigh | 0.039864 | 0.039864 | 0.039864 | 0.0 | 5.81 Comm | 0.021362 | 0.021362 | 0.021362 | 0.0 | 3.11 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00080204 | 0.00080204 | 0.00080204 | 0.0 | 0.12 Other | | 0.06222 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 118 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1248154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1248154 -330.00742 -330.00742 -297.86696 39.279259 -64.11321 -868.76694 -330.00742 0 1248200 -330.01252 -330.01252 51.886331 -8.3939986 108.41352 55.639472 -330.01252 0 1248300 -330.01271 -330.01271 0.73430585 3.8311714 8.9640815 -10.592335 -330.01271 0 1248400 -330.01272 -330.01272 1.3561427 0.17896511 0.80341948 3.0860436 -330.01272 0 1248500 -330.01272 -330.01272 0.072579852 -0.0094109998 0.027147818 0.20000274 -330.01272 0 1248600 -330.01272 -330.01272 0.033841285 0.034515517 0.037615769 0.029392569 -330.01272 0 1248686 -330.01272 -330.01272 0.014299257 0.01203851 0.013135264 0.017723995 -330.01272 0 Loop time of 0.418809 on 1 procs for 532 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 = -330.007423122 -330.012717276 -330.012717276 Force two-norm initial, final = 1.11824 3.68477e-05 Force max component initial, final = 1.07787 2.19932e-05 Final line search alpha, max atom move = 1 2.19932e-05 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32889 | 0.32889 | 0.32889 | 0.0 | 78.53 Neigh | 0.039849 | 0.039849 | 0.039849 | 0.0 | 9.51 Comm | 0.013534 | 0.013534 | 0.013534 | 0.0 | 3.23 Output | 8.75e-05 | 8.75e-05 | 8.75e-05 | 0.0 | 0.02 Modify | 0.00046468 | 0.00046468 | 0.00046468 | 0.0 | 0.11 Other | | 0.03598 | | | 8.59 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: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 1248686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1248686 -330.07823 -330.07823 -312.72068 55.307521 -60.38667 -933.0829 -330.07823 0 1248700 -330.08389 -330.08389 -10.377404 47.17746 -18.834392 -59.47528 -330.08389 0 1248800 -330.08457 -330.08457 -0.85969275 0.23721692 -2.4408294 -0.37546577 -330.08457 0 1248900 -330.0846 -330.0846 -0.013835097 0.015666786 -0.025307018 -0.03186506 -330.0846 0 1249000 -330.0846 -330.0846 0.29157874 0.15177137 0.3363159 0.38664893 -330.0846 0 1249100 -330.0846 -330.0846 0.00013119143 0.00014712506 -0.00011450898 0.0003609582 -330.0846 0 1249200 -330.0846 -330.0846 5.096948e-06 7.5300316e-06 -7.4768406e-06 1.5237653e-05 -330.0846 0 1249300 -330.0846 -330.0846 1.1520194e-08 7.0754996e-09 6.7465038e-09 2.0738578e-08 -330.0846 0 1249354 -330.0846 -330.0846 4.1514177e-10 -1.3981188e-10 -7.4952822e-10 2.1347654e-09 -330.0846 0 Loop time of 0.521872 on 1 procs for 668 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.07823408 -330.08459569 -330.08459569 Force two-norm initial, final = 1.20195 3.97382e-12 Force max component initial, final = 1.15735 2.64838e-12 Final line search alpha, max atom move = 1 2.64838e-12 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42695 | 0.42695 | 0.42695 | 0.0 | 81.81 Neigh | 0.030119 | 0.030119 | 0.030119 | 0.0 | 5.77 Comm | 0.01645 | 0.01645 | 0.01645 | 0.0 | 3.15 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.03 Modify | 0.00061059 | 0.00061059 | 0.00061059 | 0.0 | 0.12 Other | | 0.0476 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14721 ave 14721 max 14721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14721 Ave neighs/atom = 126.905 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 : 1249354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249354 -330.1529 -330.1529 -312.6357 62.947856 -55.360151 -945.49481 -330.1529 0 1249400 -330.15953 -330.15953 6.7489863 14.762895 -16.695632 22.179696 -330.15953 0 1249500 -330.15983 -330.15983 2.7346207 6.7888404 -7.3298277 8.7448494 -330.15983 0 1249600 -330.15983 -330.15983 -0.40201195 -1.4815164 -0.27354689 0.54902747 -330.15983 0 1249700 -330.15983 -330.15983 -0.21462304 -0.064622025 0.18008214 -0.75932923 -330.15983 0 1249800 -330.15983 -330.15983 -0.00026205071 -0.0041682456 -0.001130396 0.0045124894 -330.15983 0 1249900 -330.15983 -330.15983 -0.00020235079 -0.00077316904 0.0010235821 -0.00085746548 -330.15983 0 1249927 -330.15983 -330.15983 2.5739014e-05 2.5780999e-05 -0.00015388028 0.00020531633 -330.15983 0 Loop time of 0.471184 on 1 procs for 573 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.152901144 -330.159834496 -330.159834496 Force two-norm initial, final = 1.21982 1.27702e-06 Force max component initial, final = 1.17242 3.14877e-07 Final line search alpha, max atom move = 1 3.14877e-07 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37152 | 0.37152 | 0.37152 | 0.0 | 78.85 Neigh | 0.041896 | 0.041896 | 0.041896 | 0.0 | 8.89 Comm | 0.015399 | 0.015399 | 0.015399 | 0.0 | 3.27 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.03 Modify | 0.00056148 | 0.00056148 | 0.00056148 | 0.0 | 0.12 Other | | 0.04169 | | | 8.85 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: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 Neighbor list builds = 117 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 : 1249927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249927 -330.22586 -330.22586 -301.6352 49.829385 -51.404656 -903.33033 -330.22586 0 1250000 -330.23263 -330.23263 5.2837666 2.8976642 2.8708527 10.082783 -330.23263 0 1250100 -330.23268 -330.23268 -0.24393686 -0.69307727 -2.0387514 2.000018 -330.23268 0 1250200 -330.23268 -330.23268 0.97869485 0.35543433 1.5115118 1.0691385 -330.23268 0 1250300 -330.23269 -330.23269 0.071862432 0.036544114 0.12167059 0.057372593 -330.23269 0 1250400 -330.23269 -330.23269 -0.032219965 -0.038242446 -0.02705149 -0.031365959 -330.23269 0 1250428 -330.23269 -330.23269 -0.0016376852 -0.0017797636 -0.00083671974 -0.0022965724 -330.23269 0 Loop time of 0.414515 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 = -330.225855111 -330.232685433 -330.232685433 Force two-norm initial, final = 1.16674 4.66042e-06 Force max component initial, final = 1.11984 2.8477e-06 Final line search alpha, max atom move = 1 2.8477e-06 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32649 | 0.32649 | 0.32649 | 0.0 | 78.76 Neigh | 0.03639 | 0.03639 | 0.03639 | 0.0 | 8.78 Comm | 0.01364 | 0.01364 | 0.01364 | 0.0 | 3.29 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.03 Modify | 0.00049353 | 0.00049353 | 0.00049353 | 0.0 | 0.12 Other | | 0.03738 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 99 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1250428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1250428 -330.29027 -330.29027 -276.27503 16.460768 -47.31938 -797.96648 -330.29027 0 1250500 -330.29604 -330.29604 13.591815 13.890936 14.193468 12.69104 -330.29604 0 1250600 -330.29611 -330.29611 -0.94285663 -1.5405229 -2.9480363 1.6599893 -330.29611 0 1250700 -330.29611 -330.29611 0.72771513 1.0805051 0.2848135 0.81782676 -330.29611 0 1250800 -330.29612 -330.29612 0.60228975 0.34733814 0.547216 0.9123151 -330.29612 0 1250900 -330.29612 -330.29612 0.0011018378 -0.00063291072 0.00017731644 0.0037611076 -330.29612 0 1251000 -330.29612 -330.29612 2.2201544e-05 6.0369722e-05 6.5734952e-05 -5.9500043e-05 -330.29612 0 1251100 -330.29612 -330.29612 6.2493155e-07 1.3437635e-06 8.5209369e-07 -3.2106249e-07 -330.29612 0 1251200 -330.29612 -330.29612 -4.3129365e-08 -2.9977332e-08 -5.2783437e-08 -4.6627328e-08 -330.29612 0 1251280 -330.29612 -330.29612 -1.8352797e-09 -3.4575892e-09 -1.3898902e-09 -6.5835961e-10 -330.29612 0 Loop time of 0.644901 on 1 procs for 852 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.290266391 -330.296115088 -330.296115088 Force two-norm initial, final = 1.03138 6.64984e-12 Force max component initial, final = 0.988969 4.28312e-12 Final line search alpha, max atom move = 1 4.28312e-12 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53196 | 0.53196 | 0.53196 | 0.0 | 82.49 Neigh | 0.033659 | 0.033659 | 0.033659 | 0.0 | 5.22 Comm | 0.019984 | 0.019984 | 0.019984 | 0.0 | 3.10 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.03 Modify | 0.0007875 | 0.0007875 | 0.0007875 | 0.0 | 0.12 Other | | 0.05834 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14753 ave 14753 max 14753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14753 Ave neighs/atom = 127.181 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 : 1251280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251280 -330.33866 -330.33866 -222.00608 -24.11902 -38.272703 -603.62653 -330.33866 0 1251300 -330.34209 -330.34209 138.65382 173.17536 73.260281 169.52583 -330.34209 0 1251400 -330.34245 -330.34245 -10.305956 -21.97543 7.9513728 -16.893812 -330.34245 0 1251500 -330.34247 -330.34247 3.6715236 2.9704668 4.9614566 3.0826475 -330.34247 0 1251600 -330.34247 -330.34247 -0.13802748 -0.13251205 0.27421531 -0.55578571 -330.34247 0 1251700 -330.34247 -330.34247 -0.10379604 -0.32707802 0.023928965 -0.0082390609 -330.34247 0 1251800 -330.34247 -330.34247 -0.015697579 0.17318065 -0.11009691 -0.11017648 -330.34247 0 1251900 -330.34247 -330.34247 -0.0091429682 0.0075535453 0.011689034 -0.046671484 -330.34247 0 1252000 -330.34247 -330.34247 -0.21961936 -0.24258063 -0.20815948 -0.20811796 -330.34247 0 1252100 -330.34247 -330.34247 -0.00069143816 -0.00077138254 -0.0006897656 -0.00061316633 -330.34247 0 1252200 -330.34247 -330.34247 -1.0322782e-08 2.7108578e-07 6.7873408e-08 -3.6992753e-07 -330.34247 0 1252300 -330.34247 -330.34247 1.0006477e-07 1.6276762e-07 5.1597494e-08 8.5829215e-08 -330.34247 0 1252392 -330.34247 -330.34247 -3.7539787e-09 -2.0590789e-09 -3.5392212e-09 -5.6636361e-09 -330.34247 0 Loop time of 0.832352 on 1 procs for 1112 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.338657727 -330.342467851 -330.342467851 Force two-norm initial, final = 0.782289 9.7957e-12 Force max component initial, final = 0.747932 7.01883e-12 Final line search alpha, max atom move = 1 7.01883e-12 Iterations, force evaluations = 1112 2224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68464 | 0.68464 | 0.68464 | 0.0 | 82.25 Neigh | 0.045305 | 0.045305 | 0.045305 | 0.0 | 5.44 Comm | 0.026243 | 0.026243 | 0.026243 | 0.0 | 3.15 Output | 0.00020647 | 0.00020647 | 0.00020647 | 0.0 | 0.02 Modify | 0.0009656 | 0.0009656 | 0.0009656 | 0.0 | 0.12 Other | | 0.07499 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14775 ave 14775 max 14775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14775 Ave neighs/atom = 127.371 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 : 1252392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252392 -330.36431 -330.36431 -117.59922 -47.049621 -16.65307 -289.09497 -330.36431 0 1252400 -330.36512 -330.36512 8.9418983 8.686296 30.967115 -12.827716 -330.36512 0 1252500 -330.36542 -330.36542 -0.91796806 -0.026686611 -0.73862474 -1.9885928 -330.36542 0 1252600 -330.36543 -330.36543 0.57573073 1.6796503 0.95750199 -0.90996011 -330.36543 0 1252700 -330.36543 -330.36543 1.1474519 1.5270909 0.041109264 1.8741554 -330.36543 0 1252800 -330.36543 -330.36543 1.1219914 1.0957409 1.0297076 1.2405258 -330.36543 0 1252900 -330.36543 -330.36543 -0.00011915258 -0.00011966943 -9.5186103e-05 -0.0001426022 -330.36543 0 1253000 -330.36543 -330.36543 9.1205239e-08 -1.1390235e-06 1.0976522e-06 3.1498699e-07 -330.36543 0 1253076 -330.36543 -330.36543 4.6090505e-09 7.8980018e-09 3.7833147e-09 2.1458349e-09 -330.36543 0 Loop time of 0.531913 on 1 procs for 684 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 = -330.364309053 -330.365430245 -330.365430245 Force two-norm initial, final = 0.381526 1.54961e-11 Force max component initial, final = 0.358133 9.78237e-12 Final line search alpha, max atom move = 1 9.78237e-12 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44503 | 0.44503 | 0.44503 | 0.0 | 83.67 Neigh | 0.019774 | 0.019774 | 0.019774 | 0.0 | 3.72 Comm | 0.016318 | 0.016318 | 0.016318 | 0.0 | 3.07 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.03 Modify | 0.00064564 | 0.00064564 | 0.00064564 | 0.0 | 0.12 Other | | 0.05001 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14782 ave 14782 max 14782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14782 Ave neighs/atom = 127.431 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 : 1253076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1253076 -330.36255 -330.36255 60.352932 -31.282138 31.46706 180.87387 -330.36255 0 1253100 -330.36296 -330.36296 3.6960577 3.2369459 2.5559598 5.2952676 -330.36296 0 1253200 -330.363 -330.363 3.4273843 2.9325949 3.1210685 4.2284896 -330.363 0 1253300 -330.363 -330.363 -0.84476159 -4.3113819 -1.6684204 3.4455175 -330.363 0 1253400 -330.363 -330.363 0.16207909 0.2106732 0.24157189 0.033992191 -330.363 0 1253500 -330.363 -330.363 0.049172292 -0.039446798 0.043195167 0.14376851 -330.363 0 1253600 -330.363 -330.363 -0.094448349 -0.069857129 -0.10397137 -0.10951655 -330.363 0 1253700 -330.363 -330.363 0.0050127553 -0.01015981 0.014640557 0.010557519 -330.363 0 1253734 -330.363 -330.363 0.0096124019 0.011369687 0.029798487 -0.012330968 -330.363 0 Loop time of 0.483423 on 1 procs for 658 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.362547318 -330.363000811 -330.363000811 Force two-norm initial, final = 0.245051 4.3351e-05 Force max component initial, final = 0.22404 3.69107e-05 Final line search alpha, max atom move = 1 3.69107e-05 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40661 | 0.40661 | 0.40661 | 0.0 | 84.11 Neigh | 0.01676 | 0.01676 | 0.01676 | 0.0 | 3.47 Comm | 0.014599 | 0.014599 | 0.014599 | 0.0 | 3.02 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00062037 | 0.00062037 | 0.00062037 | 0.0 | 0.13 Other | | 0.04472 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 1253734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1253734 -330.33397 -330.33397 210.45976 -35.810036 82.950515 584.23879 -330.33397 0 1253800 -330.33657 -330.33657 14.209379 32.042505 -8.3048584 18.890491 -330.33657 0 1253900 -330.33662 -330.33662 1.6300947 -7.1823199 8.8977263 3.1748778 -330.33662 0 1254000 -330.33662 -330.33662 1.0647983 1.1150572 1.3022747 0.77706295 -330.33662 0 1254100 -330.33662 -330.33662 -0.58303385 -0.9171585 -0.51883963 -0.31310342 -330.33662 0 1254200 -330.33662 -330.33662 0.0024190853 -0.00066066088 0.027531685 -0.019613768 -330.33662 0 1254300 -330.33662 -330.33662 -0.00050399082 -0.00050253752 -0.00049267124 -0.0005167637 -330.33662 0 1254400 -330.33662 -330.33662 1.1151101e-07 -5.7931648e-07 -1.0524449e-06 1.9662944e-06 -330.33662 0 1254432 -330.33662 -330.33662 -1.9759222e-07 -6.7332183e-07 8.7843698e-07 -7.9789181e-07 -330.33662 0 Loop time of 0.541619 on 1 procs for 698 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.333965785 -330.336624205 -330.336624205 Force two-norm initial, final = 0.761978 1.69305e-09 Force max component initial, final = 0.723704 1.08824e-09 Final line search alpha, max atom move = 1 1.08824e-09 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4341 | 0.4341 | 0.4341 | 0.0 | 80.15 Neigh | 0.041881 | 0.041881 | 0.041881 | 0.0 | 7.73 Comm | 0.017338 | 0.017338 | 0.017338 | 0.0 | 3.20 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.03 Modify | 0.00064993 | 0.00064993 | 0.00064993 | 0.0 | 0.12 Other | | 0.0475 | | | 8.77 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: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 1254432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254432 -330.28731 -330.28731 276.40411 -68.934509 112.34896 785.79787 -330.28731 0 1254500 -330.29177 -330.29177 -3.1420294 -13.624911 -21.954671 26.153494 -330.29177 0 1254600 -330.29182 -330.29182 -0.11407982 -0.37691329 0.11941878 -0.08474496 -330.29182 0 1254700 -330.29182 -330.29182 -0.031623007 -0.35969756 0.37276036 -0.10793182 -330.29182 0 1254800 -330.29182 -330.29182 -0.043283745 -0.01977252 -0.066283224 -0.043795492 -330.29182 0 1254900 -330.29182 -330.29182 -3.5861051e-06 -0.00073674564 0.0008882666 -0.00016227928 -330.29182 0 1255000 -330.29182 -330.29182 -5.0633326e-06 -1.214435e-05 -3.3376699e-07 -2.7118807e-06 -330.29182 0 1255040 -330.29182 -330.29182 -4.5294136e-07 -4.5669824e-07 -4.5862082e-07 -4.4350502e-07 -330.29182 0 Loop time of 0.470752 on 1 procs for 608 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.287312394 -330.291816126 -330.291816126 Force two-norm initial, final = 1.02679 1.06064e-09 Force max component initial, final = 0.973524 5.68254e-10 Final line search alpha, max atom move = 1 5.68254e-10 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38093 | 0.38093 | 0.38093 | 0.0 | 80.92 Neigh | 0.032067 | 0.032067 | 0.032067 | 0.0 | 6.81 Comm | 0.01491 | 0.01491 | 0.01491 | 0.0 | 3.17 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00054955 | 0.00054955 | 0.00054955 | 0.0 | 0.12 Other | | 0.04218 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3432 ave 3432 max 3432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 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 : 1255040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1255040 -330.23037 -330.23037 299.94766 -97.844737 125.82884 871.85889 -330.23037 0 1255100 -330.23555 -330.23555 -4.4428875 -4.3659714 2.681544 -11.644235 -330.23555 0 1255200 -330.23568 -330.23568 -4.7027496 -1.0671116 -5.6063938 -7.4347435 -330.23568 0 1255300 -330.23569 -330.23569 -0.82115611 -1.3859037 -2.0626149 0.98505022 -330.23569 0 1255400 -330.23569 -330.23569 1.7582853 1.7095178 1.5473478 2.0179902 -330.23569 0 1255500 -330.23569 -330.23569 0.017717395 0.028664804 0.021247427 0.003239954 -330.23569 0 1255600 -330.23569 -330.23569 0.00093105695 6.0173266e-05 -0.006526051 0.0092590485 -330.23569 0 1255646 -330.23569 -330.23569 0.00015326954 0.00015342811 0.00014047679 0.00016590373 -330.23569 0 Loop time of 0.509633 on 1 procs for 606 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.230366328 -330.235694387 -330.235694387 Force two-norm initial, final = 1.14176 3.59029e-07 Force max component initial, final = 1.08035 2.05535e-07 Final line search alpha, max atom move = 1 2.05535e-07 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40726 | 0.40726 | 0.40726 | 0.0 | 79.91 Neigh | 0.03791 | 0.03791 | 0.03791 | 0.0 | 7.44 Comm | 0.016643 | 0.016643 | 0.016643 | 0.0 | 3.27 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00061417 | 0.00061417 | 0.00061417 | 0.0 | 0.12 Other | | 0.0471 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 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 : 1255646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1255646 -330.16949 -330.16949 299.96862 -110.93529 128.00764 882.83352 -330.16949 0 1255700 -330.17469 -330.17469 -4.1103858 -7.2236096 -6.3649219 1.2573742 -330.17469 0 1255800 -330.17478 -330.17478 -2.7440028 -3.5896353 -5.3940389 0.75166586 -330.17478 0 1255900 -330.17478 -330.17478 -2.0479398 -3.4522919 -2.5739193 -0.11760815 -330.17478 0 1256000 -330.17478 -330.17478 -0.76395967 -0.38979607 -0.98108812 -0.92099482 -330.17478 0 1256100 -330.17478 -330.17478 0.0054918004 -0.0096656639 0.010325726 0.015815339 -330.17478 0 1256200 -330.17478 -330.17478 6.2187098e-05 0.0035644501 0.0031427555 -0.0065206443 -330.17478 0 1256300 -330.17478 -330.17478 -0.0054445567 -0.0061630861 -0.0052296074 -0.0049409766 -330.17478 0 1256400 -330.17478 -330.17478 0.00085836808 0.00057728873 0.0012443122 0.00075350332 -330.17478 0 1256500 -330.17478 -330.17478 6.1480505e-09 -4.8502992e-09 -1.3373874e-08 3.6668325e-08 -330.17478 0 1256568 -330.17478 -330.17478 -7.6807473e-09 -6.7855031e-09 -9.115862e-09 -7.1408767e-09 -330.17478 0 Loop time of 0.665798 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 = -330.169493007 -330.174783646 -330.174783646 Force two-norm initial, final = 1.15728 1.78088e-11 Force max component initial, final = 1.09417 1.12997e-11 Final line search alpha, max atom move = 1 1.12997e-11 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55802 | 0.55802 | 0.55802 | 0.0 | 83.81 Neigh | 0.026504 | 0.026504 | 0.026504 | 0.0 | 3.98 Comm | 0.02012 | 0.02012 | 0.02012 | 0.0 | 3.02 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.02 Modify | 0.00081229 | 0.00081229 | 0.00081229 | 0.0 | 0.12 Other | | 0.06019 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 Neighbor list builds = 78 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1256568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1256568 -330.10979 -330.10979 286.92378 -103.53887 123.18078 841.12942 -330.10979 0 1256600 -330.11429 -330.11429 -84.065492 -90.739871 -50.505153 -110.95145 -330.11429 0 1256700 -330.11447 -330.11447 1.9723701 0.87760399 1.0589151 3.9805913 -330.11447 0 1256800 -330.11447 -330.11447 1.0561272 1.2683005 -0.13538695 2.035468 -330.11447 0 1256900 -330.11447 -330.11447 0.15937671 0.25047208 0.098776523 0.12888152 -330.11447 0 1257000 -330.11447 -330.11447 0.035243306 0.065030089 0.05508317 -0.014383341 -330.11447 0 1257100 -330.11447 -330.11447 0.014372804 0.059343778 -0.018896964 0.0026715966 -330.11447 0 1257174 -330.11447 -330.11447 0.0049390284 -0.0050504603 0.019660057 0.00020748806 -330.11447 0 Loop time of 0.469419 on 1 procs for 606 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.109793187 -330.11447103 -330.11447103 Force two-norm initial, final = 1.10177 2.62764e-05 Force max component initial, final = 1.0427 2.43752e-05 Final line search alpha, max atom move = 1 2.43752e-05 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38149 | 0.38149 | 0.38149 | 0.0 | 81.27 Neigh | 0.029285 | 0.029285 | 0.029285 | 0.0 | 6.24 Comm | 0.014952 | 0.014952 | 0.014952 | 0.0 | 3.19 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.03 Modify | 0.00058556 | 0.00058556 | 0.00058556 | 0.0 | 0.12 Other | | 0.04295 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 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 : 1257174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257174 -330.05522 -330.05522 264.59289 -79.969348 113.44995 760.29806 -330.05522 0 1257200 -330.05876 -330.05876 12.790453 8.4371219 16.87885 13.055387 -330.05876 0 1257300 -330.05896 -330.05896 -0.83546081 -3.5499171 2.1666402 -1.1231056 -330.05896 0 1257400 -330.05897 -330.05897 -0.16115946 -0.20212436 -0.24808995 -0.033264056 -330.05897 0 1257500 -330.05897 -330.05897 -0.26759688 0.22926047 -0.30516479 -0.72688631 -330.05897 0 1257600 -330.05897 -330.05897 0.052662938 0.049121844 0.059724275 0.049142696 -330.05897 0 1257700 -330.05897 -330.05897 0.0079681712 0.038129768 -0.022735379 0.0085101248 -330.05897 0 1257800 -330.05897 -330.05897 0.00037400756 0.0005921148 -0.0031895038 0.0037194117 -330.05897 0 1257900 -330.05897 -330.05897 2.9384865e-06 1.1215571e-06 5.8106003e-06 1.8833021e-06 -330.05897 0 1258000 -330.05897 -330.05897 -2.299717e-09 -9.191678e-09 -1.1526572e-08 1.3819099e-08 -330.05897 0 1258018 -330.05897 -330.05897 3.2488015e-08 3.7536237e-08 4.2061752e-08 1.7866055e-08 -330.05897 0 Loop time of 0.611031 on 1 procs for 844 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.055224734 -330.05897091 -330.05897091 Force two-norm initial, final = 0.993744 7.7956e-11 Force max component initial, final = 0.942695 5.21609e-11 Final line search alpha, max atom move = 1 5.21609e-11 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5138 | 0.5138 | 0.5138 | 0.0 | 84.09 Neigh | 0.021411 | 0.021411 | 0.021411 | 0.0 | 3.50 Comm | 0.018622 | 0.018622 | 0.018622 | 0.0 | 3.05 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.02 Modify | 0.00073791 | 0.00073791 | 0.00073791 | 0.0 | 0.12 Other | | 0.05632 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14729 ave 14729 max 14729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14729 Ave neighs/atom = 126.974 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 : 1258018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1258018 -330.00853 -330.00853 230.3358 -55.579321 97.765345 648.82139 -330.00853 0 1258100 -330.0112 -330.0112 -16.311958 -18.342604 -14.863512 -15.729756 -330.0112 0 1258200 -330.01122 -330.01122 2.1614789 2.9535472 -0.043029434 3.5739189 -330.01122 0 1258300 -330.01122 -330.01122 -0.081490924 0.049927675 -0.20318549 -0.091214956 -330.01122 0 1258400 -330.01122 -330.01122 0.0034328895 0.025913587 0.027736814 -0.043351732 -330.01122 0 1258500 -330.01122 -330.01122 0.00013043239 0.0021697937 -0.0034507304 0.0016722339 -330.01122 0 1258600 -330.01122 -330.01122 -8.825536e-06 1.7707587e-05 -6.495933e-06 -3.7688263e-05 -330.01122 0 1258700 -330.01122 -330.01122 4.2340189e-06 1.1711886e-05 6.0888147e-06 -5.0986435e-06 -330.01122 0 1258737 -330.01122 -330.01122 -2.183564e-07 -8.5595397e-08 -3.7163721e-07 -1.9783659e-07 -330.01122 0 Loop time of 0.52989 on 1 procs for 719 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.008531001 -330.011219572 -330.011219572 Force two-norm initial, final = 0.846182 6.16295e-10 Force max component initial, final = 0.804637 4.60959e-10 Final line search alpha, max atom move = 1 4.60959e-10 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44672 | 0.44672 | 0.44672 | 0.0 | 84.30 Neigh | 0.016549 | 0.016549 | 0.016549 | 0.0 | 3.12 Comm | 0.015996 | 0.015996 | 0.015996 | 0.0 | 3.02 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.03 Modify | 0.00066376 | 0.00066376 | 0.00066376 | 0.0 | 0.13 Other | | 0.04982 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 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 : 1258737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1258737 -329.97118 -329.97118 185.1663 -36.755666 76.32099 515.93358 -329.97118 0 1258800 -329.97284 -329.97284 -0.47593111 0.055550161 -1.7284226 0.24507911 -329.97284 0 1258900 -329.97286 -329.97286 0.62082282 0.53517165 -0.065603982 1.3929008 -329.97286 0 1259000 -329.97286 -329.97286 -0.23801452 -0.066870127 -0.11080345 -0.53636997 -329.97286 0 1259100 -329.97286 -329.97286 0.59362023 0.6149767 0.62029137 0.54559263 -329.97286 0 1259200 -329.97286 -329.97286 0.10705337 0.15272744 0.11540373 0.053028948 -329.97286 0 1259300 -329.97286 -329.97286 0.00094004323 0.0053925614 -0.0068663338 0.004293902 -329.97286 0 1259400 -329.97286 -329.97286 0.0059976941 0.0058686278 0.0066830396 0.0054414148 -329.97286 0 1259500 -329.97286 -329.97286 -0.00033725723 0.00031085293 -0.0009337966 -0.00038882803 -329.97286 0 1259586 -329.97286 -329.97286 -6.5904276e-09 4.1900653e-08 1.5579113e-09 -6.3229847e-08 -329.97286 0 Loop time of 0.606666 on 1 procs for 849 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.971183904 -329.972864891 -329.972864891 Force two-norm initial, final = 0.671386 1.01641e-10 Force max component initial, final = 0.639952 7.8424e-11 Final line search alpha, max atom move = 1 7.8424e-11 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50884 | 0.50884 | 0.50884 | 0.0 | 83.87 Neigh | 0.022987 | 0.022987 | 0.022987 | 0.0 | 3.79 Comm | 0.018429 | 0.018429 | 0.018429 | 0.0 | 3.04 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.02 Modify | 0.00072455 | 0.00072455 | 0.00072455 | 0.0 | 0.12 Other | | 0.05556 | | | 9.16 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: 14711 ave 14711 max 14711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14711 Ave neighs/atom = 126.819 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 : 1259586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1259586 -329.94399 -329.94399 137.10955 -14.215525 52.886943 372.65723 -329.94399 0 1259600 -329.94475 -329.94475 20.028344 29.632256 -6.1580076 36.610783 -329.94475 0 1259700 -329.94486 -329.94486 0.35907761 -0.59503077 -1.0349906 2.7072542 -329.94486 0 1259800 -329.94486 -329.94486 -0.15840876 0.20895165 -0.42548262 -0.25869531 -329.94486 0 1259900 -329.94486 -329.94486 -0.11928033 -0.072968523 -0.25349174 -0.031380737 -329.94486 0 1260000 -329.94486 -329.94486 -0.0020623852 -0.0011021048 -0.0021186111 -0.0029664397 -329.94486 0 1260100 -329.94486 -329.94486 8.4411835e-07 5.7649098e-05 1.6604574e-05 -7.1721317e-05 -329.94486 0 1260200 -329.94486 -329.94486 1.9586155e-08 -1.5592715e-08 7.0001543e-08 4.3496357e-09 -329.94486 0 1260201 -329.94486 -329.94486 -2.3298441e-07 -2.862157e-07 -1.7186589e-07 -2.4087165e-07 -329.94486 0 Loop time of 0.471197 on 1 procs for 615 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.943992542 -329.944860233 -329.944860233 Force two-norm initial, final = 0.483255 5.23403e-10 Force max component initial, final = 0.462306 3.55123e-10 Final line search alpha, max atom move = 1 3.55123e-10 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.394 | 0.394 | 0.394 | 0.0 | 83.62 Neigh | 0.017455 | 0.017455 | 0.017455 | 0.0 | 3.70 Comm | 0.014483 | 0.014483 | 0.014483 | 0.0 | 3.07 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.03 Modify | 0.00053787 | 0.00053787 | 0.00053787 | 0.0 | 0.11 Other | | 0.04459 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 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 : 1260201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260201 -329.92778 -329.92778 86.075236 5.6077575 30.216121 222.40183 -329.92778 0 1260300 -329.92808 -329.92808 -3.7178722 0.21347954 -6.5023288 -4.8647672 -329.92808 0 1260400 -329.92808 -329.92808 0.048947724 0.29566601 0.050119071 -0.1989419 -329.92808 0 1260500 -329.92808 -329.92808 0.031145956 -0.1729172 -0.062610124 0.32896519 -329.92808 0 1260600 -329.92808 -329.92808 0.0042354542 0.040778306 -0.04821162 0.020139676 -329.92808 0 1260700 -329.92808 -329.92808 0.0024220833 -0.0072518271 0.022163996 -0.0076459187 -329.92808 0 1260800 -329.92808 -329.92808 0.0041128475 0.003215444 0.0046497946 0.004473304 -329.92808 0 1260900 -329.92808 -329.92808 7.9635884e-05 0.00015090227 -0.00013135183 0.00021935722 -329.92808 0 1261000 -329.92808 -329.92808 1.7641201e-06 4.1066292e-07 6.6548495e-07 4.2162124e-06 -329.92808 0 1261100 -329.92808 -329.92808 5.2141082e-08 3.79515e-08 6.6246565e-08 5.222518e-08 -329.92808 0 1261146 -329.92808 -329.92808 5.1156653e-08 1.9056771e-08 7.9658844e-08 5.4754344e-08 -329.92808 0 Loop time of 0.673317 on 1 procs for 945 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.92777712 -329.928083141 -329.928083141 Force two-norm initial, final = 0.287658 1.22989e-10 Force max component initial, final = 0.275936 9.88417e-11 Final line search alpha, max atom move = 1 9.88417e-11 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5755 | 0.5755 | 0.5755 | 0.0 | 85.47 Neigh | 0.012549 | 0.012549 | 0.012549 | 0.0 | 1.86 Comm | 0.020083 | 0.020083 | 0.020083 | 0.0 | 2.98 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.00085139 | 0.00085139 | 0.00085139 | 0.0 | 0.13 Other | | 0.06417 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 1261146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1261146 -329.92317 -329.92317 25.41065 4.1105404 8.2769067 63.844503 -329.92317 0 1261200 -329.9232 -329.9232 -3.4286515 -4.0727772 -2.1359524 -4.077225 -329.9232 0 1261300 -329.9232 -329.9232 0.23309714 -0.24163186 0.67593494 0.26498833 -329.9232 0 1261400 -329.9232 -329.9232 0.083704854 0.17183459 0.067480361 0.011799606 -329.9232 0 1261500 -329.9232 -329.9232 -0.043825349 -0.044207587 -0.043843022 -0.043425439 -329.9232 0 1261600 -329.9232 -329.9232 -4.273755e-05 0.0027917607 -0.0018369358 -0.0010830375 -329.9232 0 1261625 -329.9232 -329.9232 4.7049028e-05 5.6080617e-05 4.5760704e-05 3.9305763e-05 -329.9232 0 Loop time of 0.325294 on 1 procs for 479 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.923167265 -329.92319947 -329.92319947 Force two-norm initial, final = 0.0830709 1.1336e-07 Force max component initial, final = 0.0792184 6.95866e-08 Final line search alpha, max atom move = 1 6.95866e-08 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27773 | 0.27773 | 0.27773 | 0.0 | 85.38 Neigh | 0.0076137 | 0.0076137 | 0.0076137 | 0.0 | 2.34 Comm | 0.0096383 | 0.0096383 | 0.0096383 | 0.0 | 2.96 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.03 Modify | 0.00042391 | 0.00042391 | 0.00042391 | 0.0 | 0.13 Other | | 0.0298 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 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 : 1261625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1261625 -329.93023 -329.93023 -38.734948 -6.6392822 -13.444542 -96.12102 -329.93023 0 1261700 -329.93032 -329.93032 0.52192177 1.8262902 -1.3473194 1.0867945 -329.93032 0 1261800 -329.93032 -329.93032 -0.69605921 0.19678698 0.089447586 -2.3744122 -329.93032 0 1261900 -329.93032 -329.93032 -0.0084665792 -0.014458112 0.0038974042 -0.014839029 -329.93032 0 1262000 -329.93032 -329.93032 -0.02040448 -0.018493221 -0.019854329 -0.022865891 -329.93032 0 1262100 -329.93032 -329.93032 -0.00017387029 -0.00017741939 -0.000150807 -0.00019338448 -329.93032 0 1262200 -329.93032 -329.93032 -4.1804681e-06 -3.4277722e-06 -4.412614e-06 -4.7010181e-06 -329.93032 0 1262201 -329.93032 -329.93032 -2.1922284e-07 -1.1505756e-06 -3.0408654e-06 3.5337725e-06 -329.93032 0 Loop time of 0.421882 on 1 procs for 576 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.930231293 -329.930321552 -329.930321552 Force two-norm initial, final = 0.127424 6.45843e-09 Force max component initial, final = 0.11927 4.38481e-09 Final line search alpha, max atom move = 1 4.38481e-09 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36231 | 0.36231 | 0.36231 | 0.0 | 85.88 Neigh | 0.0058112 | 0.0058112 | 0.0058112 | 0.0 | 1.38 Comm | 0.012671 | 0.012671 | 0.012671 | 0.0 | 3.00 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.03 Modify | 0.00052428 | 0.00052428 | 0.00052428 | 0.0 | 0.12 Other | | 0.04045 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1262201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1262201 -329.94851 -329.94851 -94.427942 -0.12141141 -35.353146 -247.80927 -329.94851 0 1262300 -329.94897 -329.94897 -1.555803 -4.495389 -0.49731311 0.32529306 -329.94897 0 1262400 -329.94897 -329.94897 -0.32902599 -1.5827148 0.11886665 0.47677016 -329.94897 0 1262500 -329.94897 -329.94897 -0.021474557 -0.018224329 -0.017647392 -0.028551951 -329.94897 0 1262600 -329.94897 -329.94897 -0.00034073789 0.0035175313 0.001711327 -0.006251072 -329.94897 0 1262644 -329.94897 -329.94897 0.00035069007 -0.00035911641 -0.0009624299 0.0023736165 -329.94897 0 Loop time of 0.341051 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 = -329.948508976 -329.948971564 -329.948971564 Force two-norm initial, final = 0.323261 3.22861e-06 Force max component initial, final = 0.307479 2.9452e-06 Final line search alpha, max atom move = 1 2.9452e-06 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27825 | 0.27825 | 0.27825 | 0.0 | 81.59 Neigh | 0.02019 | 0.02019 | 0.02019 | 0.0 | 5.92 Comm | 0.010799 | 0.010799 | 0.010799 | 0.0 | 3.17 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.03 Modify | 0.0004313 | 0.0004313 | 0.0004313 | 0.0 | 0.13 Other | | 0.03129 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1262644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1262644 -329.97726 -329.97726 -143.46954 18.549924 -57.847662 -391.11087 -329.97726 0 1262700 -329.97834 -329.97834 1.0404609 5.6860573 5.0245065 -7.5891811 -329.97834 0 1262800 -329.97837 -329.97837 -0.31619398 0.15727482 -0.47052224 -0.63533452 -329.97837 0 1262900 -329.97837 -329.97837 -0.0099290341 0.010802305 -0.093065575 0.052476168 -329.97837 0 1262951 -329.97837 -329.97837 -0.00094379051 -0.0064775117 -0.014649515 0.018295655 -329.97837 0 Loop time of 0.252037 on 1 procs for 307 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.977259967 -329.978366957 -329.978366957 Force two-norm initial, final = 0.509567 3.63625e-05 Force max component initial, final = 0.485245 2.27e-05 Final line search alpha, max atom move = 1 2.27e-05 Iterations, force evaluations = 307 614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19286 | 0.19286 | 0.19286 | 0.0 | 76.52 Neigh | 0.027822 | 0.027822 | 0.027822 | 0.0 | 11.04 Comm | 0.0086083 | 0.0086083 | 0.0086083 | 0.0 | 3.42 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.03 Modify | 0.00030637 | 0.00030637 | 0.00030637 | 0.0 | 0.12 Other | | 0.02236 | | | 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: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 78 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1262951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1262951 -330.01584 -330.01584 -192.27996 31.581142 -79.862015 -528.559 -330.01584 0 1263000 -330.0178 -330.0178 -3.9629844 -4.7864835 -23.622035 16.519566 -330.0178 0 1263100 -330.01784 -330.01784 -0.32001194 -1.0668897 -0.056851064 0.16370489 -330.01784 0 1263200 -330.01784 -330.01784 -0.032636482 0.19534989 -0.45083414 0.1575748 -330.01784 0 1263300 -330.01784 -330.01784 0.01786938 0.60225058 -0.12594648 -0.42269596 -330.01784 0 1263400 -330.01785 -330.01785 -0.058863954 -0.088177811 -0.0054073587 -0.083006691 -330.01785 0 1263500 -330.01785 -330.01785 -0.09956504 -0.18771809 0.074543389 -0.18552042 -330.01785 0 1263586 -330.01785 -330.01785 -0.0042997115 -0.0029694196 0.00019365434 -0.010123369 -330.01785 0 Loop time of 0.49451 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 = -330.015842111 -330.017845062 -330.017845062 Force two-norm initial, final = 0.688249 1.74432e-05 Force max component initial, final = 0.655692 1.25592e-05 Final line search alpha, max atom move = 1 1.25592e-05 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40136 | 0.40136 | 0.40136 | 0.0 | 81.16 Neigh | 0.030656 | 0.030656 | 0.030656 | 0.0 | 6.20 Comm | 0.015736 | 0.015736 | 0.015736 | 0.0 | 3.18 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.02 Modify | 0.0006032 | 0.0006032 | 0.0006032 | 0.0 | 0.12 Other | | 0.04604 | | | 9.31 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: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 1263586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1263586 -330.06359 -330.06359 -235.55021 43.920109 -97.581374 -652.98936 -330.06359 0 1263600 -330.06632 -330.06632 19.119528 18.236105 16.015858 23.106621 -330.06632 0 1263700 -330.06665 -330.06665 12.434284 24.651594 12.533815 0.1174444 -330.06665 0 1263800 -330.06666 -330.06666 -0.534343 -0.76170308 0.12933877 -0.9706647 -330.06666 0 1263900 -330.06666 -330.06666 -0.036156137 -0.036116695 0.051707665 -0.12405938 -330.06666 0 1264000 -330.06666 -330.06666 -0.12395873 -0.2436989 -0.16716989 0.038992606 -330.06666 0 1264100 -330.06666 -330.06666 -0.018859742 -0.024679841 -0.019918411 -0.011980974 -330.06666 0 1264200 -330.06666 -330.06666 5.7303786e-05 4.7010139e-05 6.5529879e-05 5.937134e-05 -330.06666 0 1264279 -330.06666 -330.06666 1.112465e-06 1.7663918e-06 5.3726831e-07 1.033735e-06 -330.06666 0 Loop time of 0.517623 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 = -330.063590858 -330.066657287 -330.066657287 Force two-norm initial, final = 0.849524 6.38376e-09 Force max component initial, final = 0.809914 2.19017e-09 Final line search alpha, max atom move = 1 2.19017e-09 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42427 | 0.42427 | 0.42427 | 0.0 | 81.96 Neigh | 0.028403 | 0.028403 | 0.028403 | 0.0 | 5.49 Comm | 0.016345 | 0.016345 | 0.016345 | 0.0 | 3.16 Output | 0.00012851 | 0.00012851 | 0.00012851 | 0.0 | 0.02 Modify | 0.00060248 | 0.00060248 | 0.00060248 | 0.0 | 0.12 Other | | 0.04788 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 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 : 1264279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1264279 -330.11902 -330.11902 -264.50702 64.600947 -108.50404 -749.61796 -330.11902 0 1264300 -330.12278 -330.12278 -2.2760668 46.351271 -48.161515 -5.0179564 -330.12278 0 1264400 -330.12312 -330.12312 -5.5206107 -3.3961898 -6.6240436 -6.5415988 -330.12312 0 1264500 -330.12313 -330.12313 0.098624303 -1.0555108 -0.4062476 1.7576313 -330.12313 0 1264600 -330.12313 -330.12313 0.1397266 0.17471092 -0.57942516 0.82389405 -330.12313 0 1264700 -330.12313 -330.12313 -1.5842446 -1.2839566 -2.4042503 -1.0645269 -330.12313 0 1264800 -330.12313 -330.12313 0.01089636 -0.075589381 0.042315639 0.065962822 -330.12313 0 1264900 -330.12313 -330.12313 0.00055676706 0.00021543574 0.00094181618 0.00051304925 -330.12313 0 1265000 -330.12313 -330.12313 -0.0012684326 -0.0012755253 -0.0012659214 -0.0012638511 -330.12313 0 1265100 -330.12313 -330.12313 -6.7025568e-08 -7.3134483e-08 -6.6471052e-08 -6.1471167e-08 -330.12313 0 1265177 -330.12313 -330.12313 1.3426642e-09 3.3997569e-09 2.4605223e-09 -1.8322866e-09 -330.12313 0 Loop time of 0.723177 on 1 procs for 898 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 = -330.119019304 -330.12312601 -330.12312601 Force two-norm initial, final = 0.975389 9.76327e-12 Force max component initial, final = 0.929573 4.21421e-12 Final line search alpha, max atom move = 1 4.21421e-12 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60921 | 0.60921 | 0.60921 | 0.0 | 84.24 Neigh | 0.026478 | 0.026478 | 0.026478 | 0.0 | 3.66 Comm | 0.021292 | 0.021292 | 0.021292 | 0.0 | 2.94 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.00085545 | 0.00085545 | 0.00085545 | 0.0 | 0.12 Other | | 0.06519 | | | 9.01 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: 14726 ave 14726 max 14726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14726 Ave neighs/atom = 126.948 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 : 1265177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265177 -330.17922 -330.17922 -278.0101 84.00469 -113.91659 -804.11841 -330.17922 0 1265200 -330.18376 -330.18376 -2.4316013 19.311431 -16.278992 -10.327243 -330.18376 0 1265300 -330.18409 -330.18409 -5.7693626 -9.3212519 -2.5088078 -5.4780282 -330.18409 0 1265400 -330.18411 -330.18411 0.097081111 -0.18832672 -0.051720584 0.53129064 -330.18411 0 1265500 -330.18411 -330.18411 0.12044181 0.36688335 -0.29959786 0.29403995 -330.18411 0 1265600 -330.18411 -330.18411 -0.1017372 -0.068074274 -0.078804853 -0.15833248 -330.18411 0 1265700 -330.18411 -330.18411 -0.13537824 -0.12222299 -0.45622092 0.17230918 -330.18411 0 1265800 -330.18411 -330.18411 -0.18055549 -0.34010774 -0.20011637 -0.0014423459 -330.18411 0 1265900 -330.18411 -330.18411 0.0012104428 -0.0082758333 0.012110974 -0.0002038121 -330.18411 0 1265936 -330.18411 -330.18411 0.00082773745 0.0011927819 0.00087875142 0.00041167907 -330.18411 0 Loop time of 0.584471 on 1 procs for 759 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.179220854 -330.184107147 -330.184107147 Force two-norm initial, final = 1.04777 3.86167e-06 Force max component initial, final = 0.996929 1.4781e-06 Final line search alpha, max atom move = 1 1.4781e-06 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4773 | 0.4773 | 0.4773 | 0.0 | 81.66 Neigh | 0.033826 | 0.033826 | 0.033826 | 0.0 | 5.79 Comm | 0.018524 | 0.018524 | 0.018524 | 0.0 | 3.17 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.03 Modify | 0.00069237 | 0.00069237 | 0.00069237 | 0.0 | 0.12 Other | | 0.05398 | | | 9.24 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: 14737 ave 14737 max 14737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14737 Ave neighs/atom = 127.043 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 : 1265936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265936 -330.23972 -330.23972 -275.4676 91.652587 -114.51965 -803.53574 -330.23972 0 1266000 -330.2448 -330.2448 -24.659829 -44.078005 -1.2265492 -28.674932 -330.2448 0 1266100 -330.24487 -330.24487 0.78097725 0.21790698 0.95082908 1.1741957 -330.24487 0 1266200 -330.24487 -330.24487 0.61205463 1.3555478 0.20638754 0.27422855 -330.24487 0 1266300 -330.24487 -330.24487 0.0089032841 0.071273064 0.03934972 -0.083912932 -330.24487 0 1266400 -330.24487 -330.24487 0.12050047 0.24206289 -0.023234593 0.14267312 -330.24487 0 1266500 -330.24487 -330.24487 0.0037134392 -0.0039584006 0.005804051 0.0092946671 -330.24487 0 1266600 -330.24487 -330.24487 0.0066886735 0.008868226 0.0049131088 0.0062846856 -330.24487 0 1266650 -330.24487 -330.24487 -0.00036456067 -0.00035692972 -0.00036687275 -0.00036987955 -330.24487 0 Loop time of 0.532462 on 1 procs for 714 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.239724945 -330.244873379 -330.244873379 Force two-norm initial, final = 1.04914 9.38664e-07 Force max component initial, final = 0.995973 4.58559e-07 Final line search alpha, max atom move = 1 4.58559e-07 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43274 | 0.43274 | 0.43274 | 0.0 | 81.27 Neigh | 0.033583 | 0.033583 | 0.033583 | 0.0 | 6.31 Comm | 0.016994 | 0.016994 | 0.016994 | 0.0 | 3.19 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.03 Modify | 0.00063252 | 0.00063252 | 0.00063252 | 0.0 | 0.12 Other | | 0.04836 | | | 9.08 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: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 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 : 1266650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1266650 -330.29445 -330.29445 -252.56858 86.735655 -108.17419 -736.26721 -330.29445 0 1266700 -330.29896 -330.29896 0.0079028786 -46.047606 34.377731 11.693583 -330.29896 0 1266800 -330.29911 -330.29911 0.92584371 -6.197945 1.6195679 7.3559082 -330.29911 0 1266900 -330.29911 -330.29911 0.92093164 0.56790788 1.597409 0.59747799 -330.29911 0 1267000 -330.29911 -330.29911 -0.075399962 -0.1879788 0.39123193 -0.42945301 -330.29911 0 1267100 -330.29911 -330.29911 -0.11923066 -0.15107365 -0.042749508 -0.16386883 -330.29911 0 1267200 -330.29911 -330.29911 -0.075132224 -0.068565411 -0.074707291 -0.08212397 -330.29911 0 1267300 -330.29911 -330.29911 -0.039425722 -0.050873954 -0.013437048 -0.053966163 -330.29911 0 1267400 -330.29911 -330.29911 -1.2985197e-05 0.00021700259 -0.00047446702 0.00021850883 -330.29911 0 1267500 -330.29911 -330.29911 7.562273e-09 -4.0161755e-06 3.1232052e-06 9.1565715e-07 -330.29911 0 1267600 -330.29911 -330.29911 5.689495e-09 -5.3248852e-08 1.032763e-07 -3.2958963e-08 -330.29911 0 1267648 -330.29911 -330.29911 -1.3734101e-10 2.4350506e-10 3.4155004e-10 -9.9707812e-10 -330.29911 0 Loop time of 0.74355 on 1 procs for 998 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.294451705 -330.299110722 -330.299110722 Force two-norm initial, final = 0.963613 6.08968e-12 Force max component initial, final = 0.912386 2.09949e-12 Final line search alpha, max atom move = 1 2.09949e-12 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62631 | 0.62631 | 0.62631 | 0.0 | 84.23 Neigh | 0.021876 | 0.021876 | 0.021876 | 0.0 | 2.94 Comm | 0.022665 | 0.022665 | 0.022665 | 0.0 | 3.05 Output | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.02 Modify | 0.0009203 | 0.0009203 | 0.0009203 | 0.0 | 0.12 Other | | 0.0716 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 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 : 1267648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1267648 -330.33599 -330.33599 -200.93772 73.844862 -91.333586 -585.32445 -330.33599 0 1267700 -330.33917 -330.33917 7.1712613 6.2805855 5.8550416 9.3781568 -330.33917 0 1267800 -330.33926 -330.33926 1.5009777 4.3451482 -3.0736348 3.2314196 -330.33926 0 1267900 -330.33926 -330.33926 -0.47609294 1.4520684 -1.104472 -1.7758753 -330.33926 0 1268000 -330.33926 -330.33926 0.39056353 1.0134929 0.13685389 0.021343833 -330.33926 0 1268100 -330.33926 -330.33926 -0.099259261 0.047660402 -0.17565767 -0.16978051 -330.33926 0 1268200 -330.33926 -330.33926 -0.00018136437 -0.0030714162 -0.0020443549 0.004571678 -330.33926 0 1268248 -330.33926 -330.33926 -2.1913846e-05 0.0005694923 -0.0011094781 0.00047424426 -330.33926 0 Loop time of 0.451198 on 1 procs for 600 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.335987781 -330.339263429 -330.339263429 Force two-norm initial, final = 0.769022 1.65628e-06 Force max component initial, final = 0.725184 1.37444e-06 Final line search alpha, max atom move = 1 1.37444e-06 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36687 | 0.36687 | 0.36687 | 0.0 | 81.31 Neigh | 0.02817 | 0.02817 | 0.02817 | 0.0 | 6.24 Comm | 0.01447 | 0.01447 | 0.01447 | 0.0 | 3.21 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00057125 | 0.00057125 | 0.00057125 | 0.0 | 0.13 Other | | 0.04101 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 78 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1268248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1268248 -330.35672 -330.35672 -106.29126 62.609981 -60.983253 -320.50051 -330.35672 0 1268300 -330.35788 -330.35788 -46.09546 -12.302107 -61.807135 -64.177138 -330.35788 0 1268400 -330.35794 -330.35794 15.536587 20.035243 13.624051 12.950465 -330.35794 0 1268500 -330.35794 -330.35794 -0.55469474 -0.780112 0.57836184 -1.4623341 -330.35794 0 1268600 -330.35794 -330.35794 0.004631989 -0.0020821622 -0.059491149 0.075469279 -330.35794 0 1268700 -330.35794 -330.35794 -0.0001112582 -0.00031340606 -0.00014236964 0.0001220011 -330.35794 0 1268790 -330.35794 -330.35794 -3.221361e-06 -2.0769772e-05 -5.7751827e-06 1.6880871e-05 -330.35794 0 Loop time of 0.415255 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 = -330.356719962 -330.357938085 -330.357938085 Force two-norm initial, final = 0.429464 3.41838e-08 Force max component initial, final = 0.397013 2.57206e-08 Final line search alpha, max atom move = 1 2.57206e-08 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33177 | 0.33177 | 0.33177 | 0.0 | 79.90 Neigh | 0.032034 | 0.032034 | 0.032034 | 0.0 | 7.71 Comm | 0.013576 | 0.013576 | 0.013576 | 0.0 | 3.27 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00046325 | 0.00046325 | 0.00046325 | 0.0 | 0.11 Other | | 0.03732 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 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 : 1268790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1268790 -330.35081 -330.35081 68.792507 83.975365 -15.178574 137.58073 -330.35081 0 1268800 -330.35113 -330.35113 107.04614 38.716326 124.2131 158.20898 -330.35113 0 1268900 -330.35121 -330.35121 -0.19045389 -1.5836945 -0.26165098 1.2739838 -330.35121 0 1269000 -330.35121 -330.35121 1.3112867 1.1076785 0.30615806 2.5200236 -330.35121 0 1269100 -330.35121 -330.35121 0.6166281 0.98833705 0.60806003 0.25348722 -330.35121 0 1269200 -330.35121 -330.35121 1.0811568 -0.79060716 1.4846747 2.5494029 -330.35121 0 1269300 -330.35122 -330.35122 0.65646021 -0.14501001 0.43477975 1.6796109 -330.35122 0 1269400 -330.35122 -330.35122 0.50629381 -0.12221408 0.4464315 1.194664 -330.35122 0 1269500 -330.35122 -330.35122 -0.71995097 -0.044716754 -1.0889562 -1.0261799 -330.35122 0 1269600 -330.35122 -330.35122 -0.079080773 0.16272922 -0.14148935 -0.25848219 -330.35122 0 1269700 -330.35122 -330.35122 -0.1062612 -0.23411275 -0.0019260135 -0.082744829 -330.35122 0 1269800 -330.35122 -330.35122 -0.021112948 -0.0022180179 -0.04011135 -0.021009475 -330.35122 0 1269900 -330.35122 -330.35122 -4.8044133e-05 3.3694586e-06 4.2006875e-06 -0.00015170255 -330.35122 0 1269988 -330.35122 -330.35122 -4.0749422e-09 -1.0184565e-07 7.4546241e-08 1.5074579e-08 -330.35122 0 Loop time of 0.911375 on 1 procs for 1198 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.35081071 -330.351215714 -330.351215714 Force two-norm initial, final = 0.214577 1.9756e-10 Force max component initial, final = 0.170407 1.26147e-10 Final line search alpha, max atom move = 1 1.26147e-10 Iterations, force evaluations = 1198 2396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77567 | 0.77567 | 0.77567 | 0.0 | 85.11 Neigh | 0.017181 | 0.017181 | 0.017181 | 0.0 | 1.89 Comm | 0.02769 | 0.02769 | 0.02769 | 0.0 | 3.04 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.02 Modify | 0.0011494 | 0.0011494 | 0.0011494 | 0.0 | 0.13 Other | | 0.08948 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 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 : 1269988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1269988 -330.31621 -330.31621 261.39192 101.21434 27.545116 655.41629 -330.31621 0 1270000 -330.3191 -330.3191 22.291777 18.024682 18.752542 30.098107 -330.3191 0 1270100 -330.31951 -330.31951 -0.18414488 3.2174272 -4.4132452 0.64338331 -330.31951 0 1270200 -330.31952 -330.31952 0.88120657 0.73630375 0.12702117 1.7802948 -330.31952 0 1270300 -330.31952 -330.31952 0.65266014 0.8892678 1.3740194 -0.30530681 -330.31952 0 1270400 -330.31952 -330.31952 -0.39034013 -0.59450113 -0.47347683 -0.10304243 -330.31952 0 1270500 -330.31952 -330.31952 -0.05989206 -0.017838799 -0.11583351 -0.046003874 -330.31952 0 1270600 -330.31952 -330.31952 -0.048107536 -0.060701616 -0.047494491 -0.0361265 -330.31952 0 1270700 -330.31952 -330.31952 0.0020775588 -0.0041280445 -0.0025029942 0.012863715 -330.31952 0 1270741 -330.31952 -330.31952 -2.5682129e-05 -3.1241535e-05 -4.0005673e-05 -5.7991793e-06 -330.31952 0 Loop time of 0.553227 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 = -330.316207614 -330.319524432 -330.319524432 Force two-norm initial, final = 0.854822 2.64631e-07 Force max component initial, final = 0.811843 7.13335e-08 Final line search alpha, max atom move = 1 7.13335e-08 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45831 | 0.45831 | 0.45831 | 0.0 | 82.84 Neigh | 0.024974 | 0.024974 | 0.024974 | 0.0 | 4.51 Comm | 0.017365 | 0.017365 | 0.017365 | 0.0 | 3.14 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.03 Modify | 0.00069499 | 0.00069499 | 0.00069499 | 0.0 | 0.13 Other | | 0.05174 | | | 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: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 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 : 1270741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1270741 -330.26125 -330.26125 340.26075 48.29454 47.442587 925.04511 -330.26125 0 1270800 -330.26722 -330.26722 -3.3892227 -4.0549342 -1.5751049 -4.537629 -330.26722 0 1270900 -330.26733 -330.26733 2.3631982 4.4022999 0.83668244 1.8506121 -330.26733 0 1271000 -330.26734 -330.26734 1.0009127 2.2840944 -1.9314356 2.6500792 -330.26734 0 1271100 -330.26734 -330.26734 -0.49520626 -0.81242554 -0.62935977 -0.043833482 -330.26734 0 1271200 -330.26734 -330.26734 -0.0043282631 -0.056099582 0.0096616506 0.033453142 -330.26734 0 1271285 -330.26734 -330.26734 -0.0063807523 -0.0072819554 -0.0075475677 -0.0043127336 -330.26734 0 Loop time of 0.437883 on 1 procs for 544 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.26125438 -330.267338631 -330.267338631 Force two-norm initial, final = 1.19507 1.80296e-05 Force max component initial, final = 1.14605 9.35309e-06 Final line search alpha, max atom move = 1 9.35309e-06 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3547 | 0.3547 | 0.3547 | 0.0 | 81.00 Neigh | 0.027553 | 0.027553 | 0.027553 | 0.0 | 6.29 Comm | 0.013939 | 0.013939 | 0.013939 | 0.0 | 3.18 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00053382 | 0.00053382 | 0.00053382 | 0.0 | 0.12 Other | | 0.04107 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 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 : 1271285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1271285 -330.19424 -330.19424 363.54855 -15.062003 56.566885 1049.1408 -330.19424 0 1271300 -330.20103 -330.20103 -62.700778 177.51968 -241.13898 -124.48303 -330.20103 0 1271400 -330.20173 -330.20173 -10.50816 -12.884715 -4.4830905 -14.156676 -330.20173 0 1271500 -330.20174 -330.20174 -0.017734128 0.6428386 0.28225209 -0.97829308 -330.20174 0 1271600 -330.20174 -330.20174 -0.076330098 0.035218755 -0.10063404 -0.16357501 -330.20174 0 1271700 -330.20174 -330.20174 0.1926431 0.48947937 -0.38051266 0.4689626 -330.20174 0 1271787 -330.20174 -330.20174 -0.038886908 -0.070696373 -0.033199385 -0.012764966 -330.20174 0 Loop time of 0.4576 on 1 procs for 502 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 = -330.194243023 -330.201736979 -330.201736979 Force two-norm initial, final = 1.35389 0.000116256 Force max component initial, final = 1.30011 8.7652e-05 Final line search alpha, max atom move = 1 8.7652e-05 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36534 | 0.36534 | 0.36534 | 0.0 | 79.84 Neigh | 0.035814 | 0.035814 | 0.035814 | 0.0 | 7.83 Comm | 0.014143 | 0.014143 | 0.014143 | 0.0 | 3.09 Output | 9.8467e-05 | 9.8467e-05 | 9.8467e-05 | 0.0 | 0.02 Modify | 0.00054145 | 0.00054145 | 0.00054145 | 0.0 | 0.12 Other | | 0.04166 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 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 : 1271787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1271787 -330.12191 -330.12191 362.84852 -60.270724 61.919757 1086.8965 -330.12191 0 1271800 -330.12882 -330.12882 14.697704 7.4834625 -6.0920571 42.701705 -330.12882 0 1271900 -330.12967 -330.12967 4.7911445 8.164129 -0.72530155 6.9346062 -330.12967 0 1272000 -330.12968 -330.12968 -0.42599688 -0.70983594 -0.29251471 -0.27563999 -330.12968 0 1272100 -330.12968 -330.12968 -0.46944629 -0.27158414 -0.60141923 -0.53533549 -330.12968 0 1272200 -330.12968 -330.12968 -0.90477033 -1.472636 -0.95501595 -0.28665898 -330.12968 0 1272300 -330.12968 -330.12968 0.013693321 0.068412658 0.04842008 -0.075752776 -330.12968 0 1272400 -330.12968 -330.12968 0.16744928 0.24532857 0.30398641 -0.046967135 -330.12968 0 1272500 -330.12968 -330.12968 0.0060441488 0.022167956 0.050645742 -0.054681252 -330.12968 0 1272600 -330.12968 -330.12968 -0.00082191192 -0.00042369264 -0.00025561714 -0.001786426 -330.12968 0 1272700 -330.12968 -330.12968 -4.9902226e-05 -3.6525494e-05 -0.00016884705 5.5665865e-05 -330.12968 0 1272800 -330.12968 -330.12968 -4.9126528e-07 -5.3199293e-07 -5.7928077e-07 -3.6252214e-07 -330.12968 0 1272871 -330.12968 -330.12968 -9.0972547e-09 2.5696182e-10 -7.3629518e-09 -2.0185774e-08 -330.12968 0 Loop time of 0.924045 on 1 procs for 1084 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.121907042 -330.129677911 -330.129677911 Force two-norm initial, final = 1.40403 1.96575e-10 Force max component initial, final = 1.34723 4.60534e-11 Final line search alpha, max atom move = 1 4.60534e-11 Iterations, force evaluations = 1084 2168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77135 | 0.77135 | 0.77135 | 0.0 | 83.48 Neigh | 0.029955 | 0.029955 | 0.029955 | 0.0 | 3.24 Comm | 0.029236 | 0.029236 | 0.029236 | 0.0 | 3.16 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.02 Modify | 0.001143 | 0.001143 | 0.001143 | 0.0 | 0.12 Other | | 0.09216 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 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 : 1272871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272871 -330.04984 -330.04984 352.20628 -77.945294 66.998562 1067.5656 -330.04984 0 1272900 -330.05674 -330.05674 32.779931 49.252796 7.609208 41.477788 -330.05674 0 1273000 -330.0571 -330.0571 0.32984471 -0.30672867 1.8307959 -0.53453304 -330.0571 0 1273100 -330.0571 -330.0571 0.27069888 0.27249526 0.77293861 -0.23333722 -330.0571 0 1273200 -330.0571 -330.0571 0.22525769 0.16012896 0.070566275 0.44507784 -330.0571 0 1273300 -330.0571 -330.0571 -3.3262211e-05 0.0015564851 -0.0017757293 0.00011945759 -330.0571 0 1273400 -330.0571 -330.0571 -9.3713601e-05 -0.00026696253 5.5268936e-05 -6.9447209e-05 -330.0571 0 1273500 -330.0571 -330.0571 5.5018812e-08 -1.3395487e-07 -1.1148399e-07 4.104953e-07 -330.0571 0 1273544 -330.0571 -330.0571 -1.2718108e-08 -1.1996344e-08 -1.4286293e-08 -1.1871687e-08 -330.0571 0 Loop time of 0.543078 on 1 procs for 673 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.049842391 -330.057101921 -330.057101921 Force two-norm initial, final = 1.37984 2.97166e-11 Force max component initial, final = 1.32361 1.77168e-11 Final line search alpha, max atom move = 1 1.77168e-11 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44191 | 0.44191 | 0.44191 | 0.0 | 81.37 Neigh | 0.032192 | 0.032192 | 0.032192 | 0.0 | 5.93 Comm | 0.017173 | 0.017173 | 0.017173 | 0.0 | 3.16 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00062871 | 0.00062871 | 0.00062871 | 0.0 | 0.12 Other | | 0.05105 | | | 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: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 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 : 1273544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1273544 -330.09526 -330.09526 -177.02784 -49.23812 11.829278 -493.67467 -330.09526 0 1273600 -330.09696 -330.09696 -2.9376229 -1.3795136 4.4248489 -11.858204 -330.09696 0 1273700 -330.09701 -330.09701 -0.16804215 0.41616275 -0.71015983 -0.21012938 -330.09701 0 1273800 -330.09701 -330.09701 -0.25906449 -0.054275218 0.17381564 -0.8967339 -330.09701 0 1273900 -330.09701 -330.09701 0.56434631 0.58108236 0.50403638 0.60792018 -330.09701 0 1274000 -330.09701 -330.09701 0.00053446273 0.00091802038 0.0002578834 0.0004274844 -330.09701 0 1274100 -330.09701 -330.09701 -4.2938005e-05 -0.00034940784 0.00022598005 -5.3862265e-06 -330.09701 0 1274133 -330.09701 -330.09701 1.2182149e-06 6.7195529e-05 -5.2099787e-05 -1.1441098e-05 -330.09701 0 Loop time of 0.513695 on 1 procs for 589 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.09526286 -330.097010593 -330.097010593 Force two-norm initial, final = 0.638211 1.16893e-07 Force max component initial, final = 0.612238 8.33205e-08 Final line search alpha, max atom move = 1 8.33205e-08 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41301 | 0.41301 | 0.41301 | 0.0 | 80.40 Neigh | 0.033095 | 0.033095 | 0.033095 | 0.0 | 6.44 Comm | 0.016614 | 0.016614 | 0.016614 | 0.0 | 3.23 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.00059652 | 0.00059652 | 0.00059652 | 0.0 | 0.12 Other | | 0.05025 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 76 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1274133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1274133 -330.02425 -330.02425 324.01004 -81.835124 84.591976 969.27325 -330.02425 0 1274200 -330.03014 -330.03014 10.54712 11.415988 11.357966 8.8674059 -330.03014 0 1274300 -330.03019 -330.03019 -1.6150084 -0.58452709 -5.2753755 1.0148775 -330.03019 0 1274400 -330.03019 -330.03019 0.090132814 -0.15203871 -0.063390559 0.48582771 -330.03019 0 1274500 -330.03019 -330.03019 -1.487242 -2.5929264 -1.1781243 -0.69067533 -330.03019 0 1274600 -330.03019 -330.03019 -0.36904565 -0.31298477 -0.9074496 0.11329742 -330.03019 0 1274700 -330.03019 -330.03019 -0.10323255 -0.28171593 0.012210339 -0.040192047 -330.03019 0 1274800 -330.03019 -330.03019 -0.033571471 0.015046248 -0.047426931 -0.068333731 -330.03019 0 1274900 -330.03019 -330.03019 0.0014180496 -0.0083938345 0.013787645 -0.0011396615 -330.03019 0 1275000 -330.03019 -330.03019 1.4863519e-06 -1.0402759e-05 1.4591618e-05 2.7019643e-07 -330.03019 0 1275100 -330.03019 -330.03019 2.7343234e-09 1.1151346e-07 1.6965584e-07 -2.7296633e-07 -330.03019 0 1275155 -330.03019 -330.03019 7.6304974e-09 6.3362406e-09 8.5504333e-09 8.0048182e-09 -330.03019 0 Loop time of 0.791104 on 1 procs for 1022 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.024252081 -330.030187929 -330.030187929 Force two-norm initial, final = 1.25558 1.93902e-11 Force max component initial, final = 1.20188 1.06046e-11 Final line search alpha, max atom move = 1 1.06046e-11 Iterations, force evaluations = 1022 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66335 | 0.66335 | 0.66335 | 0.0 | 83.85 Neigh | 0.024196 | 0.024196 | 0.024196 | 0.0 | 3.06 Comm | 0.024698 | 0.024698 | 0.024698 | 0.0 | 3.12 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.0009582 | 0.0009582 | 0.0009582 | 0.0 | 0.12 Other | | 0.07774 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 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 : 1275155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1275155 -329.9649 -329.9649 300.84372 -63.804406 85.09917 881.23639 -329.9649 0 1275200 -329.96962 -329.96962 -0.38982719 0.7000795 6.1672088 -8.0367699 -329.96962 0 1275300 -329.9697 -329.9697 0.13748427 1.0400095 0.39456544 -1.0221221 -329.9697 0 1275400 -329.9697 -329.9697 -0.52564125 -0.56172756 0.53874223 -1.5539384 -329.9697 0 1275500 -329.9697 -329.9697 -0.23312155 0.19310171 -0.80714152 -0.085324829 -329.9697 0 1275600 -329.9697 -329.9697 -0.0025479985 0.020101987 0.072658421 -0.1004044 -329.9697 0 1275685 -329.9697 -329.9697 0.001200068 0.0014027071 0.00069243216 0.0015050648 -329.9697 0 Loop time of 0.4426 on 1 procs for 530 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.964900192 -329.969696847 -329.969696847 Force two-norm initial, final = 1.14048 3.33337e-06 Force max component initial, final = 1.09299 1.86647e-06 Final line search alpha, max atom move = 1 1.86647e-06 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35249 | 0.35249 | 0.35249 | 0.0 | 79.64 Neigh | 0.032112 | 0.032112 | 0.032112 | 0.0 | 7.26 Comm | 0.014905 | 0.014905 | 0.014905 | 0.0 | 3.37 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.02 Modify | 0.00053072 | 0.00053072 | 0.00053072 | 0.0 | 0.12 Other | | 0.04247 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 79 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1275685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1275685 -329.91436 -329.91436 262.51315 -51.287972 78.121412 760.706 -329.91436 0 1275700 -329.91746 -329.91746 -8.6277475 -26.155759 71.72487 -71.452354 -329.91746 0 1275800 -329.91786 -329.91786 -5.791685 -8.3997479 5.2950355 -14.270343 -329.91786 0 1275900 -329.91787 -329.91787 -0.19240834 0.94275964 0.71024824 -2.2302329 -329.91787 0 1276000 -329.91787 -329.91787 -0.044883796 -0.1235554 0.0057098578 -0.016805844 -329.91787 0 1276100 -329.91787 -329.91787 -0.0011059649 -0.0077169987 -0.014602793 0.019001897 -329.91787 0 1276200 -329.91787 -329.91787 0.0033491183 0.0048583585 0.0054898938 -0.00030089738 -329.91787 0 1276300 -329.91787 -329.91787 0.0001507698 0.00044776598 0.00031456514 -0.00031002173 -329.91787 0 1276400 -329.91787 -329.91787 -1.2056935e-06 -8.54676e-06 1.7335297e-06 3.1961498e-06 -329.91787 0 1276500 -329.91787 -329.91787 -2.2836191e-08 1.1735954e-08 5.8234866e-09 -8.6068014e-08 -329.91787 0 1276527 -329.91787 -329.91787 -1.0413645e-08 -2.134856e-08 -3.9390315e-09 -5.9533425e-09 -329.91787 0 Loop time of 0.657919 on 1 procs for 842 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.9143556 -329.917867985 -329.917867985 Force two-norm initial, final = 0.983916 3.43523e-11 Force max component initial, final = 0.943718 2.64935e-11 Final line search alpha, max atom move = 1 2.64935e-11 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54645 | 0.54645 | 0.54645 | 0.0 | 83.06 Neigh | 0.025995 | 0.025995 | 0.025995 | 0.0 | 3.95 Comm | 0.020602 | 0.020602 | 0.020602 | 0.0 | 3.13 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.03 Modify | 0.000808 | 0.000808 | 0.000808 | 0.0 | 0.12 Other | | 0.0639 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 Neighbor list builds = 72 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1276527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1276527 -329.87342 -329.87342 212.28347 -44.770526 64.04776 617.57318 -329.87342 0 1276600 -329.87568 -329.87568 33.738185 25.364258 39.277221 36.573076 -329.87568 0 1276700 -329.8757 -329.8757 0.15726622 0.1911296 0.10984539 0.17082367 -329.8757 0 1276800 -329.8757 -329.8757 -0.0024868742 -0.11970974 0.090926152 0.021322961 -329.8757 0 1276900 -329.8757 -329.8757 -0.00013251246 0.00095638047 -0.00014913824 -0.0012047796 -329.8757 0 1277000 -329.8757 -329.8757 0.00025429578 -0.0031803773 3.372894e-06 0.0039398918 -329.8757 0 1277100 -329.8757 -329.8757 4.2272796e-05 0.00010479941 1.2944027e-05 9.0749498e-06 -329.8757 0 1277143 -329.8757 -329.8757 -6.7051215e-07 -1.3240389e-06 4.4768406e-07 -1.1351816e-06 -329.8757 0 Loop time of 0.485246 on 1 procs for 616 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.873416605 -329.875702122 -329.875702122 Force two-norm initial, final = 0.79849 3.51038e-09 Force max component initial, final = 0.766315 1.64338e-09 Final line search alpha, max atom move = 1 1.64338e-09 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39425 | 0.39425 | 0.39425 | 0.0 | 81.25 Neigh | 0.028503 | 0.028503 | 0.028503 | 0.0 | 5.87 Comm | 0.015663 | 0.015663 | 0.015663 | 0.0 | 3.23 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.03 Modify | 0.00057411 | 0.00057411 | 0.00057411 | 0.0 | 0.12 Other | | 0.04613 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 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 : 1277143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277143 -329.84238 -329.84238 161.6377 -27.192374 47.344137 464.76134 -329.84238 0 1277200 -329.84364 -329.84364 -0.28340874 1.108846 -0.33278113 -1.6262911 -329.84364 0 1277300 -329.84367 -329.84367 -0.56941134 2.5956339 -0.58892313 -3.7149447 -329.84367 0 1277400 -329.84367 -329.84367 -0.0066027716 0.014186829 -0.02324309 -0.010752054 -329.84367 0 1277500 -329.84367 -329.84367 -0.00037927275 0.0024128206 0.0015070873 -0.0050577261 -329.84367 0 1277600 -329.84367 -329.84367 1.8191876e-07 2.0953469e-07 1.4364445e-07 1.9257715e-07 -329.84367 0 1277665 -329.84367 -329.84367 8.4799947e-09 1.7686258e-08 1.4353854e-08 -6.6001278e-09 -329.84367 0 Loop time of 0.395516 on 1 procs for 522 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.842384079 -329.843667936 -329.843667936 Force two-norm initial, final = 0.599855 3.04765e-11 Force max component initial, final = 0.576801 2.19542e-11 Final line search alpha, max atom move = 1 2.19542e-11 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32342 | 0.32342 | 0.32342 | 0.0 | 81.77 Neigh | 0.021251 | 0.021251 | 0.021251 | 0.0 | 5.37 Comm | 0.01282 | 0.01282 | 0.01282 | 0.0 | 3.24 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00044084 | 0.00044084 | 0.00044084 | 0.0 | 0.11 Other | | 0.0375 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 1277665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277665 -329.82186 -329.82186 112.67637 -0.082294886 30.856404 307.25501 -329.82186 0 1277700 -329.8224 -329.8224 20.898619 24.394144 20.661724 17.63999 -329.8224 0 1277800 -329.82242 -329.82242 0.78594355 -0.86006097 2.4307001 0.78719155 -329.82242 0 1277900 -329.82242 -329.82242 0.98762704 0.89770987 1.8721166 0.1930546 -329.82242 0 1278000 -329.82242 -329.82242 0.29723486 0.92926647 -0.456956 0.4193941 -329.82242 0 1278100 -329.82242 -329.82242 -0.001898703 -0.014890536 0.0062072057 0.0029872216 -329.82242 0 1278196 -329.82242 -329.82242 -0.0016482752 -0.0052741163 0.0013835488 -0.0010542581 -329.82242 0 Loop time of 0.412993 on 1 procs for 531 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 = -329.821861638 -329.822422149 -329.822422149 Force two-norm initial, final = 0.395619 6.92565e-06 Force max component initial, final = 0.381378 6.54722e-06 Final line search alpha, max atom move = 1 6.54722e-06 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33413 | 0.33413 | 0.33413 | 0.0 | 80.90 Neigh | 0.025914 | 0.025914 | 0.025914 | 0.0 | 6.27 Comm | 0.013505 | 0.013505 | 0.013505 | 0.0 | 3.27 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.03 Modify | 0.00049949 | 0.00049949 | 0.00049949 | 0.0 | 0.12 Other | | 0.03884 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 65 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 : 1278196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1278196 -329.8126 -329.8126 55.807857 10.753387 14.657931 142.01225 -329.8126 0 1278200 -329.81263 -329.81263 -34.784991 -91.084019 -91.488057 78.217102 -329.81263 0 1278300 -329.81272 -329.81272 4.2824406 2.346643 3.2149888 7.2856901 -329.81272 0 1278400 -329.81272 -329.81272 0.18599306 0.49659515 0.052033212 0.0093508192 -329.81272 0 1278500 -329.81272 -329.81272 0.40357131 0.77846441 0.29421693 0.13803258 -329.81272 0 1278600 -329.81272 -329.81272 0.0002462265 0.0012619799 0.00087566028 -0.0013989607 -329.81272 0 1278654 -329.81272 -329.81272 0.0042323565 -5.1899557e-05 0.0089187452 0.0038302238 -329.81272 0 Loop time of 0.350861 on 1 procs for 458 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.812598875 -329.812724415 -329.812724415 Force two-norm initial, final = 0.183433 1.21429e-05 Force max component initial, final = 0.176289 1.10721e-05 Final line search alpha, max atom move = 1 1.10721e-05 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29293 | 0.29293 | 0.29293 | 0.0 | 83.49 Neigh | 0.012097 | 0.012097 | 0.012097 | 0.0 | 3.45 Comm | 0.011147 | 0.011147 | 0.011147 | 0.0 | 3.18 Output | 8.2493e-05 | 8.2493e-05 | 8.2493e-05 | 0.0 | 0.02 Modify | 0.00045347 | 0.00045347 | 0.00045347 | 0.0 | 0.13 Other | | 0.03415 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 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 : 1278654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1278654 -329.81492 -329.81492 -10.949451 -2.4634193 -1.7263381 -28.658594 -329.81492 0 1278700 -329.81494 -329.81494 -0.31866704 -0.27648871 0.019399474 -0.69891189 -329.81494 0 1278800 -329.81494 -329.81494 -0.061658166 -0.090161565 -0.020085711 -0.07472722 -329.81494 0 1278900 -329.81494 -329.81494 -0.00054604536 0.0019209484 0.006031766 -0.0095908505 -329.81494 0 1279000 -329.81494 -329.81494 0.00021884537 0.00065178785 0.0003174275 -0.00031267923 -329.81494 0 1279100 -329.81494 -329.81494 -1.0368244e-07 -1.520282e-08 6.6941321e-08 -3.6278583e-07 -329.81494 0 1279182 -329.81494 -329.81494 -3.4482062e-09 -3.3113279e-10 -3.9373848e-09 -6.0761012e-09 -329.81494 0 Loop time of 0.394004 on 1 procs for 528 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.814918648 -329.814941211 -329.814941211 Force two-norm initial, final = 0.041107 1.00041e-11 Force max component initial, final = 0.0355776 7.54304e-12 Final line search alpha, max atom move = 1 7.54304e-12 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33801 | 0.33801 | 0.33801 | 0.0 | 85.79 Neigh | 0.0044186 | 0.0044186 | 0.0044186 | 0.0 | 1.12 Comm | 0.011828 | 0.011828 | 0.011828 | 0.0 | 3.00 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00052357 | 0.00052357 | 0.00052357 | 0.0 | 0.13 Other | | 0.03914 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1279182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1279182 -329.82858 -329.82858 -72.468301 -7.4870538 -17.760546 -192.1573 -329.82858 0 1279200 -329.82883 -329.82883 8.8036223 -2.9925523 34.290589 -4.88717 -329.82883 0 1279300 -329.82884 -329.82884 0.32448486 0.23924362 0.32344026 0.41077069 -329.82884 0 1279400 -329.82884 -329.82884 -0.0012917855 -0.0019420591 -0.0024591056 0.00052580822 -329.82884 0 1279423 -329.82884 -329.82884 0.00059540699 0.00044402477 0.00077362854 0.00056856765 -329.82884 0 Loop time of 0.187586 on 1 procs for 241 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.828580173 -329.828843889 -329.828843889 Force two-norm initial, final = 0.2491 1.19698e-05 Force max component initial, final = 0.238547 2.54808e-06 Final line search alpha, max atom move = 1 2.54808e-06 Iterations, force evaluations = 241 482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15179 | 0.15179 | 0.15179 | 0.0 | 80.92 Neigh | 0.011639 | 0.011639 | 0.011639 | 0.0 | 6.20 Comm | 0.0060627 | 0.0060627 | 0.0060627 | 0.0 | 3.23 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.03 Modify | 0.00021148 | 0.00021148 | 0.00021148 | 0.0 | 0.11 Other | | 0.01782 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1279423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1279423 -329.85292 -329.85292 -121.63787 11.15588 -33.427668 -342.64183 -329.85292 0 1279500 -329.85371 -329.85371 -2.2097943 -2.6251195 -1.7899579 -2.2143055 -329.85371 0 1279600 -329.85371 -329.85371 0.22692654 1.0066212 -0.66947582 0.34363428 -329.85371 0 1279700 -329.85371 -329.85371 0.15536515 -0.051048584 0.20649838 0.31064565 -329.85371 0 1279800 -329.85371 -329.85371 0.15065291 0.10800865 0.15849561 0.18545447 -329.85371 0 1279835 -329.85371 -329.85371 -0.10012292 -0.11219728 -0.12369709 -0.064474401 -329.85371 0 Loop time of 0.333215 on 1 procs for 412 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.852915133 -329.853709718 -329.853709718 Force two-norm initial, final = 0.44292 0.000228058 Force max component initial, final = 0.425334 0.000153533 Final line search alpha, max atom move = 1 0.000153533 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27252 | 0.27252 | 0.27252 | 0.0 | 81.78 Neigh | 0.01791 | 0.01791 | 0.01791 | 0.0 | 5.38 Comm | 0.010622 | 0.010622 | 0.010622 | 0.0 | 3.19 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00039363 | 0.00039363 | 0.00039363 | 0.0 | 0.12 Other | | 0.0317 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 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 : 1279835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1279835 -329.88719 -329.88719 -168.36839 30.553802 -49.421307 -486.23767 -329.88719 0 1279900 -329.88877 -329.88877 2.7520349 5.9503722 0.77907042 1.5266622 -329.88877 0 1280000 -329.88879 -329.88879 -0.23469722 -0.30160191 -0.16206574 -0.24042402 -329.88879 0 1280100 -329.88879 -329.88879 0.61656658 0.4891003 0.94741435 0.41318509 -329.88879 0 1280200 -329.88879 -329.88879 0.22479687 0.25383377 0.19034209 0.23021476 -329.88879 0 1280300 -329.88879 -329.88879 -0.0072244452 0.0015709397 -0.040542057 0.017297781 -329.88879 0 1280400 -329.88879 -329.88879 -0.018342942 -0.024610027 -0.0054032874 -0.025015512 -329.88879 0 1280471 -329.88879 -329.88879 0.0011398358 0.0075500865 -0.0017862193 -0.0023443597 -329.88879 0 Loop time of 0.518644 on 1 procs for 636 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.887194921 -329.888790353 -329.888790353 Force two-norm initial, final = 0.628874 1.60199e-05 Force max component initial, final = 0.603519 9.36914e-06 Final line search alpha, max atom move = 1 9.36914e-06 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42364 | 0.42364 | 0.42364 | 0.0 | 81.68 Neigh | 0.027811 | 0.027811 | 0.027811 | 0.0 | 5.36 Comm | 0.016574 | 0.016574 | 0.016574 | 0.0 | 3.20 Output | 0.00010037 | 0.00010037 | 0.00010037 | 0.0 | 0.02 Modify | 0.00060558 | 0.00060558 | 0.00060558 | 0.0 | 0.12 Other | | 0.04991 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 67 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 : 1280471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1280471 -329.93112 -329.93112 -218.73062 34.29273 -64.283017 -626.20156 -329.93112 0 1280500 -329.93364 -329.93364 -8.1834578 7.2695651 -15.967456 -15.852482 -329.93364 0 1280600 -329.93379 -329.93379 -9.3499635 -19.52803 -6.8525345 -1.6693261 -329.93379 0 1280700 -329.93379 -329.93379 -0.31289045 -0.043874575 -0.53667008 -0.3581267 -329.93379 0 1280800 -329.93379 -329.93379 -0.3319123 -0.074259917 -0.85499693 -0.066480063 -329.93379 0 1280900 -329.93379 -329.93379 -0.0034455299 -0.063543858 -0.073437705 0.12664497 -329.93379 0 1281000 -329.93379 -329.93379 -0.027617815 -0.082074522 -0.044474114 0.04369519 -329.93379 0 1281015 -329.93379 -329.93379 -0.046138069 -0.031896499 0.018532744 -0.12505045 -329.93379 0 Loop time of 0.443101 on 1 procs for 544 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.931120841 -329.933790218 -329.933790218 Force two-norm initial, final = 0.808976 0.000170448 Force max component initial, final = 0.777125 0.000155202 Final line search alpha, max atom move = 1 0.000155202 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3538 | 0.3538 | 0.3538 | 0.0 | 79.85 Neigh | 0.033504 | 0.033504 | 0.033504 | 0.0 | 7.56 Comm | 0.01443 | 0.01443 | 0.01443 | 0.0 | 3.26 Output | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.02 Modify | 0.00051904 | 0.00051904 | 0.00051904 | 0.0 | 0.12 Other | | 0.04074 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 1281015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1281015 -329.98462 -329.98462 -264.72258 34.271621 -74.406426 -754.03292 -329.98462 0 1281100 -329.98852 -329.98852 26.596146 59.763315 -2.1016859 22.126808 -329.98852 0 1281200 -329.98855 -329.98855 0.43495127 -1.0507469 3.0057027 -0.65010201 -329.98855 0 1281300 -329.98855 -329.98855 -0.019137794 0.022309708 -0.05385937 -0.025863721 -329.98855 0 1281400 -329.98855 -329.98855 0.0064788662 -0.0080308928 -0.11455423 0.14202172 -329.98855 0 1281500 -329.98855 -329.98855 5.1880389e-05 -6.6448185e-05 5.9879475e-05 0.00016220988 -329.98855 0 1281600 -329.98855 -329.98855 1.1500956e-07 1.6584091e-06 -5.0271829e-06 3.7138025e-06 -329.98855 0 1281633 -329.98855 -329.98855 -3.2474435e-05 -4.2924101e-05 -1.1786151e-05 -4.2713054e-05 -329.98855 0 Loop time of 0.494415 on 1 procs for 618 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.984622403 -329.988553846 -329.988553846 Force two-norm initial, final = 0.972789 7.99584e-08 Force max component initial, final = 0.935581 5.32398e-08 Final line search alpha, max atom move = 1 5.32398e-08 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40198 | 0.40198 | 0.40198 | 0.0 | 81.30 Neigh | 0.028617 | 0.028617 | 0.028617 | 0.0 | 5.79 Comm | 0.015958 | 0.015958 | 0.015958 | 0.0 | 3.23 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00059891 | 0.00059891 | 0.00059891 | 0.0 | 0.12 Other | | 0.04717 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 78 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1281633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1281633 -330.0469 -330.0469 -293.68146 47.167372 -76.488965 -851.72279 -330.0469 0 1281700 -330.05193 -330.05193 -15.195008 -1.3305545 -20.165634 -24.088834 -330.05193 0 1281800 -330.05204 -330.05204 -3.9478086 -2.1570582 -3.7038827 -5.9824848 -330.05204 0 1281900 -330.05204 -330.05204 0.19577705 0.025570904 0.17064473 0.39111551 -330.05204 0 1282000 -330.05204 -330.05204 -0.0018076662 -0.0062065371 -0.001373319 0.0021568575 -330.05204 0 1282100 -330.05204 -330.05204 0.0013992676 -0.04876747 0.012134969 0.040830304 -330.05204 0 1282200 -330.05204 -330.05204 1.8391364e-06 0.000136927 -3.340228e-06 -0.00012806936 -330.05204 0 1282300 -330.05204 -330.05204 -2.3248967e-07 -2.3825954e-06 -2.3988215e-06 4.0839478e-06 -330.05204 0 1282400 -330.05204 -330.05204 -1.2600141e-06 -1.5307702e-06 -1.640017e-06 -6.0925501e-07 -330.05204 0 1282500 -330.05204 -330.05204 -3.9158658e-09 -2.0666772e-08 -1.011289e-09 9.9304641e-09 -330.05204 0 1282531 -330.05204 -330.05204 1.4265747e-09 9.8499155e-10 1.3858098e-09 1.9089226e-09 -330.05204 0 Loop time of 0.713877 on 1 procs for 898 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.046895101 -330.052044747 -330.052044747 Force two-norm initial, final = 1.09842 4.13698e-12 Force max component initial, final = 1.05654 2.36834e-12 Final line search alpha, max atom move = 1 2.36834e-12 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58288 | 0.58288 | 0.58288 | 0.0 | 81.65 Neigh | 0.039868 | 0.039868 | 0.039868 | 0.0 | 5.58 Comm | 0.022749 | 0.022749 | 0.022749 | 0.0 | 3.19 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.02 Modify | 0.00082803 | 0.00082803 | 0.00082803 | 0.0 | 0.12 Other | | 0.06737 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 108 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1282531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282531 -330.11548 -330.11548 -303.6373 65.456743 -72.518094 -903.85055 -330.11548 0 1282600 -330.12146 -330.12146 -8.3322001 -11.341249 -13.412344 -0.24300791 -330.12146 0 1282700 -330.12153 -330.12153 -1.146402 -1.088963 -2.8266209 0.47637784 -330.12153 0 1282800 -330.12153 -330.12153 -1.1983482 -0.94462141 -1.4585734 -1.19185 -330.12153 0 1282900 -330.12153 -330.12153 -0.072928935 -0.18364018 -0.035890998 0.00074436863 -330.12153 0 1283000 -330.12153 -330.12153 -0.0028443208 0.017532227 -0.00028090178 -0.025784287 -330.12153 0 1283100 -330.12153 -330.12153 0.00093750834 -0.00014845681 0.0016217689 0.0013392129 -330.12153 0 1283200 -330.12153 -330.12153 -2.2243938e-06 -1.3336099e-06 -7.1144356e-06 1.774864e-06 -330.12153 0 1283300 -330.12153 -330.12153 -1.5182904e-07 2.318221e-07 -2.301922e-07 -4.5711701e-07 -330.12153 0 1283340 -330.12153 -330.12153 1.5442254e-08 1.8909699e-08 1.9045088e-08 8.3719752e-09 -330.12153 0 Loop time of 0.648988 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 = -330.115482428 -330.121534577 -330.121534577 Force two-norm initial, final = 1.16678 4.15144e-11 Force max component initial, final = 1.12091 2.3613e-11 Final line search alpha, max atom move = 1 2.3613e-11 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53415 | 0.53415 | 0.53415 | 0.0 | 82.31 Neigh | 0.030247 | 0.030247 | 0.030247 | 0.0 | 4.66 Comm | 0.020706 | 0.020706 | 0.020706 | 0.0 | 3.19 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.03 Modify | 0.00080442 | 0.00080442 | 0.00080442 | 0.0 | 0.12 Other | | 0.0629 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 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 : 1283340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1283340 -330.18608 -330.18608 -298.79929 72.133872 -66.54108 -901.99067 -330.18608 0 1283400 -330.19238 -330.19238 -27.249611 6.7809936 5.5399955 -94.069824 -330.19238 0 1283500 -330.19249 -330.19249 -0.67839298 -1.4946967 -7.3274271 6.7869448 -330.19249 0 1283600 -330.19249 -330.19249 -0.10696971 -0.13873473 -0.23398637 0.05181197 -330.19249 0 1283700 -330.19249 -330.19249 -0.15729554 -0.34686513 -0.053838692 -0.071182792 -330.19249 0 1283800 -330.19249 -330.19249 0.0042266827 0.005646288 0.0021088021 0.0049249578 -330.19249 0 1283810 -330.19249 -330.19249 0.00016642558 0.0002211716 0.00065265462 -0.00037454948 -330.19249 0 Loop time of 0.376005 on 1 procs for 470 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.186080809 -330.192494758 -330.192494758 Force two-norm initial, final = 1.16619 1.78599e-06 Force max component initial, final = 1.11831 8.08995e-07 Final line search alpha, max atom move = 1 8.08995e-07 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3006 | 0.3006 | 0.3006 | 0.0 | 79.94 Neigh | 0.028455 | 0.028455 | 0.028455 | 0.0 | 7.57 Comm | 0.012252 | 0.012252 | 0.012252 | 0.0 | 3.26 Output | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.02 Modify | 0.00042176 | 0.00042176 | 0.00042176 | 0.0 | 0.11 Other | | 0.0342 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 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 : 1283810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1283810 -330.25276 -330.25276 -280.40083 60.004583 -59.809103 -841.39798 -330.25276 0 1283900 -330.25877 -330.25877 6.0431846 41.045566 -25.306547 2.3905348 -330.25877 0 1284000 -330.2588 -330.2588 0.47840493 0.40698222 1.4624918 -0.43425918 -330.2588 0 1284100 -330.2588 -330.2588 0.67298935 0.66868724 0.9868184 0.3634624 -330.2588 0 1284200 -330.2588 -330.2588 0.091458465 0.20016088 0.077443826 -0.0032293113 -330.2588 0 1284300 -330.2588 -330.2588 0.0029000344 -0.048327101 0.0099865191 0.047040685 -330.2588 0 1284389 -330.2588 -330.2588 0.012364502 0.025272959 0.023399725 -0.011579178 -330.2588 0 Loop time of 0.490863 on 1 procs for 579 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.2527577 -330.258801365 -330.258801365 Force two-norm initial, final = 1.08895 6.23873e-05 Force max component initial, final = 1.04292 3.13101e-05 Final line search alpha, max atom move = 1 3.13101e-05 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39015 | 0.39015 | 0.39015 | 0.0 | 79.48 Neigh | 0.038485 | 0.038485 | 0.038485 | 0.0 | 7.84 Comm | 0.01607 | 0.01607 | 0.01607 | 0.0 | 3.27 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.0005455 | 0.0005455 | 0.0005455 | 0.0 | 0.11 Other | | 0.04552 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14753 ave 14753 max 14753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14753 Ave neighs/atom = 127.181 Neighbor list builds = 89 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1284389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1284389 -330.30835 -330.30835 -243.27386 31.263006 -51.461376 -709.6232 -330.30835 0 1284400 -330.31223 -330.31223 -128.00704 -344.62017 96.524381 -135.92532 -330.31223 0 1284500 -330.31307 -330.31307 17.264886 -3.5586818 20.617271 34.736068 -330.31307 0 1284600 -330.3131 -330.3131 0.56109465 0.075776688 -0.43514438 2.0426517 -330.3131 0 1284700 -330.3131 -330.3131 0.45699446 -0.60967165 1.347715 0.63294003 -330.3131 0 1284800 -330.3131 -330.3131 0.0052410947 0.065072599 0.10298959 -0.1523389 -330.3131 0 1284900 -330.3131 -330.3131 -0.00016307571 0.0022491757 0.0005931774 -0.0033315802 -330.3131 0 1285000 -330.3131 -330.3131 -0.0005209286 0.00025708253 -0.00072763699 -0.0010922313 -330.3131 0 1285100 -330.3131 -330.3131 -7.4642993e-06 1.3449713e-05 1.2125195e-05 -4.7967805e-05 -330.3131 0 1285200 -330.3131 -330.3131 6.267395e-09 -8.0199182e-10 8.6716399e-09 1.0932537e-08 -330.3131 0 1285214 -330.3131 -330.3131 -7.5523459e-09 -9.0539997e-09 -4.6019277e-09 -9.0011103e-09 -330.3131 0 Loop time of 0.659875 on 1 procs for 825 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.308345862 -330.313102246 -330.313102246 Force two-norm initial, final = 0.918783 2.0764e-11 Force max component initial, final = 0.879376 1.12147e-11 Final line search alpha, max atom move = 1 1.12147e-11 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53305 | 0.53305 | 0.53305 | 0.0 | 80.78 Neigh | 0.043452 | 0.043452 | 0.043452 | 0.0 | 6.58 Comm | 0.021379 | 0.021379 | 0.021379 | 0.0 | 3.24 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.0008111 | 0.0008111 | 0.0008111 | 0.0 | 0.12 Other | | 0.06103 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 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 : 1285214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1285214 -330.3453 -330.3453 -172.04607 -1.2219964 -37.805727 -477.11048 -330.3453 0 1285300 -330.34778 -330.34778 35.43164 60.098224 33.084751 13.111945 -330.34778 0 1285400 -330.34782 -330.34782 -1.6952083 -1.1825166 -1.7793396 -2.1237688 -330.34782 0 1285500 -330.34782 -330.34782 0.96610448 2.1660552 0.34508754 0.38717068 -330.34782 0 1285600 -330.34782 -330.34782 -0.14732509 -0.14677525 -0.17086829 -0.12433172 -330.34782 0 1285700 -330.34782 -330.34782 -0.12428861 -0.37142316 -0.060699324 0.059256651 -330.34782 0 1285800 -330.34782 -330.34782 -0.026765323 -0.059979041 0.017315297 -0.037632225 -330.34782 0 1285900 -330.34782 -330.34782 -0.035512199 -0.027562224 -0.064955869 -0.014018505 -330.34782 0 1286000 -330.34782 -330.34782 -0.00023309089 0.00053099674 0.00052863133 -0.0017589007 -330.34782 0 1286018 -330.34782 -330.34782 -0.003441846 -0.0037368547 -0.0033072789 -0.0032814044 -330.34782 0 Loop time of 0.63973 on 1 procs for 804 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.345301541 -330.347817312 -330.347817312 Force two-norm initial, final = 0.619103 7.41262e-06 Force max component initial, final = 0.591117 4.62825e-06 Final line search alpha, max atom move = 1 4.62825e-06 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52692 | 0.52692 | 0.52692 | 0.0 | 82.37 Neigh | 0.030419 | 0.030419 | 0.030419 | 0.0 | 4.75 Comm | 0.020164 | 0.020164 | 0.020164 | 0.0 | 3.15 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.02 Modify | 0.00076866 | 0.00076866 | 0.00076866 | 0.0 | 0.12 Other | | 0.06131 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14763 ave 14763 max 14763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14763 Ave neighs/atom = 127.267 Neighbor list builds = 81 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1286018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1286018 -330.35757 -330.35757 -44.88251 -12.765052 -11.617534 -110.26494 -330.35757 0 1286100 -330.35791 -330.35791 0.64386601 -5.6956251 1.4619883 6.1652349 -330.35791 0 1286200 -330.35792 -330.35792 -1.0862926 -2.2277412 2.2282829 -3.2594196 -330.35792 0 1286300 -330.35792 -330.35792 0.06997779 0.0925478 0.031783201 0.085602368 -330.35792 0 1286400 -330.35792 -330.35792 0.0024572258 -0.22234768 0.10491633 0.12480303 -330.35792 0 1286500 -330.35792 -330.35792 -0.016258731 -0.019826418 -0.013458646 -0.015491129 -330.35792 0 1286600 -330.35792 -330.35792 0.00027158706 0.00040860188 0.00027049759 0.0001356617 -330.35792 0 1286621 -330.35792 -330.35792 -7.2000533e-06 -7.2492458e-05 -1.8490607e-05 6.9382905e-05 -330.35792 0 Loop time of 0.451156 on 1 procs for 603 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.357567251 -330.357917736 -330.357917736 Force two-norm initial, final = 0.152826 1.43285e-07 Force max component initial, final = 0.13659 8.97927e-08 Final line search alpha, max atom move = 1 8.97927e-08 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37982 | 0.37982 | 0.37982 | 0.0 | 84.19 Neigh | 0.013906 | 0.013906 | 0.013906 | 0.0 | 3.08 Comm | 0.013738 | 0.013738 | 0.013738 | 0.0 | 3.05 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.00054812 | 0.00054812 | 0.00054812 | 0.0 | 0.12 Other | | 0.04305 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14775 ave 14775 max 14775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14775 Ave neighs/atom = 127.371 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 : 1286621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1286621 -330.34135 -330.34135 148.37082 5.7519797 35.624856 403.73563 -330.34135 0 1286700 -330.34274 -330.34274 -1.8678371 0.95330479 -1.8234693 -4.733347 -330.34274 0 1286800 -330.34275 -330.34275 -0.21652575 -0.98018383 0.29256261 0.038043959 -330.34275 0 1286900 -330.34275 -330.34275 -0.93861389 0.60924663 -3.0697436 -0.35534474 -330.34275 0 1287000 -330.34275 -330.34275 0.14045814 0.16742506 0.15454051 0.099408848 -330.34275 0 1287100 -330.34275 -330.34275 -0.02088502 -0.028583842 -0.051244231 0.017173013 -330.34275 0 1287200 -330.34275 -330.34275 0.0013479683 0.0012025219 0.00086591284 0.0019754702 -330.34275 0 1287300 -330.34275 -330.34275 -1.9035904e-05 -2.0360505e-05 -1.8223777e-05 -1.852343e-05 -330.34275 0 1287361 -330.34275 -330.34275 3.2610023e-08 8.096185e-08 3.0309366e-08 -1.3441148e-08 -330.34275 0 Loop time of 0.594808 on 1 procs for 740 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.341350469 -330.342751168 -330.342751168 Force two-norm initial, final = 0.523601 7.98347e-10 Force max component initial, final = 0.500101 1.80008e-10 Final line search alpha, max atom move = 1 1.80008e-10 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49372 | 0.49372 | 0.49372 | 0.0 | 83.00 Neigh | 0.023669 | 0.023669 | 0.023669 | 0.0 | 3.98 Comm | 0.018616 | 0.018616 | 0.018616 | 0.0 | 3.13 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.02 Modify | 0.00073314 | 0.00073314 | 0.00073314 | 0.0 | 0.12 Other | | 0.05794 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14782 ave 14782 max 14782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14782 Ave neighs/atom = 127.431 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 : 1287361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1287361 -330.30138 -330.30138 257.82141 -22.317763 70.436461 725.34554 -330.30138 0 1287400 -330.30521 -330.30521 -35.744559 -78.358958 -64.909809 36.035089 -330.30521 0 1287500 -330.30529 -330.30529 -0.48207843 -0.42718856 -0.53869612 -0.48035061 -330.30529 0 1287600 -330.3053 -330.3053 0.012625117 0.05547888 0.023148343 -0.040751872 -330.3053 0 1287700 -330.3053 -330.3053 0.020224446 0.026472875 0.039122483 -0.0049220203 -330.3053 0 1287800 -330.3053 -330.3053 7.1397624e-06 -0.00025217632 -0.00010564937 0.00037924498 -330.3053 0 1287900 -330.3053 -330.3053 7.7827265e-08 -1.326754e-08 6.4972323e-08 1.8177701e-07 -330.3053 0 1287978 -330.3053 -330.3053 5.8165097e-09 1.151855e-09 1.6363484e-09 1.4661326e-08 -330.3053 0 Loop time of 0.495432 on 1 procs for 617 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.301377065 -330.305295541 -330.305295541 Force two-norm initial, final = 0.93984 2.97172e-11 Force max component initial, final = 0.898577 1.81594e-11 Final line search alpha, max atom move = 1 1.81594e-11 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4003 | 0.4003 | 0.4003 | 0.0 | 80.80 Neigh | 0.032268 | 0.032268 | 0.032268 | 0.0 | 6.51 Comm | 0.016043 | 0.016043 | 0.016043 | 0.0 | 3.24 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.0005579 | 0.0005579 | 0.0005579 | 0.0 | 0.11 Other | | 0.04617 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 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 : 1287978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1287978 -330.24658 -330.24658 303.46448 -62.748606 91.649722 881.49233 -330.24658 0 1288000 -330.25173 -330.25173 -12.684276 -120.27655 113.1571 -30.933382 -330.25173 0 1288100 -330.25206 -330.25206 -0.30590237 1.2460118 0.6038793 -2.7675982 -330.25206 0 1288200 -330.25208 -330.25208 0.3023851 0.87671001 0.27494229 -0.24449701 -330.25208 0 1288300 -330.25208 -330.25208 0.016231391 -0.020901809 0.088640698 -0.019044716 -330.25208 0 1288400 -330.25208 -330.25208 0.032864673 0.040651639 0.051887675 0.0060547045 -330.25208 0 1288442 -330.25208 -330.25208 0.017485668 0.053512838 -0.027914936 0.026859103 -330.25208 0 Loop time of 0.365324 on 1 procs for 464 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.246583318 -330.25208259 -330.25208259 Force two-norm initial, final = 1.14506 0.000102577 Force max component initial, final = 1.09221 6.63363e-05 Final line search alpha, max atom move = 1 6.63363e-05 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28689 | 0.28689 | 0.28689 | 0.0 | 78.53 Neigh | 0.033226 | 0.033226 | 0.033226 | 0.0 | 9.09 Comm | 0.012089 | 0.012089 | 0.012089 | 0.0 | 3.31 Output | 8.5354e-05 | 8.5354e-05 | 8.5354e-05 | 0.0 | 0.02 Modify | 0.00042844 | 0.00042844 | 0.00042844 | 0.0 | 0.12 Other | | 0.03261 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 Neighbor list builds = 89 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1288442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1288442 -330.18414 -330.18414 317.2308 -91.400938 103.13028 939.96306 -330.18414 0 1288500 -330.19007 -330.19007 -5.5656924 -20.388499 6.3883912 -2.6969691 -330.19007 0 1288600 -330.19017 -330.19017 -0.78755951 -0.76784303 0.028571953 -1.6234074 -330.19017 0 1288700 -330.19017 -330.19017 0.24244227 0.28101823 0.22444458 0.221864 -330.19017 0 1288800 -330.19017 -330.19017 -0.019607764 -0.009561802 -0.023524713 -0.025736776 -330.19017 0 1288864 -330.19017 -330.19017 -0.00016777526 0.002629822 -0.0011608961 -0.0019722517 -330.19017 0 Loop time of 0.334167 on 1 procs for 422 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 = -330.184142794 -330.190170444 -330.190170444 Force two-norm initial, final = 1.22372 4.46229e-06 Force max component initial, final = 1.1649 3.26074e-06 Final line search alpha, max atom move = 1 3.26074e-06 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26652 | 0.26652 | 0.26652 | 0.0 | 79.76 Neigh | 0.025254 | 0.025254 | 0.025254 | 0.0 | 7.56 Comm | 0.011072 | 0.011072 | 0.011072 | 0.0 | 3.31 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.02 Modify | 0.00039411 | 0.00039411 | 0.00039411 | 0.0 | 0.12 Other | | 0.03086 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 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 : 1288864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1288864 -330.11994 -330.11994 313.07269 -100.8508 107.14721 932.92167 -330.11994 0 1288900 -330.12545 -330.12545 -19.238028 -83.083955 14.560074 10.809798 -330.12545 0 1289000 -330.12568 -330.12568 -18.748599 -18.033425 -23.574295 -14.638077 -330.12568 0 1289100 -330.1257 -330.1257 0.35910534 0.32473515 0.9507973 -0.19821643 -330.1257 0 1289200 -330.1257 -330.1257 0.0056210231 -0.0092016821 0.11019528 -0.084130532 -330.1257 0 1289300 -330.1257 -330.1257 -2.0105161e-05 6.288393e-05 -0.0003914433 0.00026824389 -330.1257 0 1289400 -330.1257 -330.1257 -2.1069047e-07 -2.1509582e-06 3.5155618e-06 -1.996675e-06 -330.1257 0 1289467 -330.1257 -330.1257 6.7603095e-09 -3.6630167e-07 -1.1433897e-07 5.0092157e-07 -330.1257 0 Loop time of 0.474887 on 1 procs for 603 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.119941428 -330.125696387 -330.125696387 Force two-norm initial, final = 1.21564 9.60188e-10 Force max component initial, final = 1.15643 6.20812e-10 Final line search alpha, max atom move = 1 6.20812e-10 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38328 | 0.38328 | 0.38328 | 0.0 | 80.71 Neigh | 0.031551 | 0.031551 | 0.031551 | 0.0 | 6.64 Comm | 0.01526 | 0.01526 | 0.01526 | 0.0 | 3.21 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.03 Modify | 0.00059557 | 0.00059557 | 0.00059557 | 0.0 | 0.13 Other | | 0.04408 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14729 ave 14729 max 14729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14729 Ave neighs/atom = 126.974 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 : 1289467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1289467 -330.05865 -330.05865 298.3593 -89.554482 106.07707 878.55531 -330.05865 0 1289500 -330.06339 -330.06339 17.070545 28.952745 -4.094644 26.353534 -330.06339 0 1289600 -330.06361 -330.06361 2.1540802 -3.4810446 10.325525 -0.3822395 -330.06361 0 1289700 -330.06362 -330.06362 1.5764949 1.8546274 4.0599888 -1.1851315 -330.06362 0 1289800 -330.06362 -330.06362 0.2160586 0.019662515 0.40853022 0.21998307 -330.06362 0 1289900 -330.06362 -330.06362 0.29228183 0.40796464 0.2627647 0.20611615 -330.06362 0 1290000 -330.06362 -330.06362 0.0037900867 0.0043521037 -0.0066257937 0.01364395 -330.06362 0 1290100 -330.06362 -330.06362 0.0024141992 -0.009907886 -0.0071059755 0.024256459 -330.06362 0 1290200 -330.06362 -330.06362 -0.0010805506 -0.00028121215 -0.00058182288 -0.0023786168 -330.06362 0 1290300 -330.06362 -330.06362 -7.9555653e-06 -3.3980397e-06 -1.1448823e-05 -9.0198327e-06 -330.06362 0 1290400 -330.06362 -330.06362 1.2514695e-08 -1.0503696e-07 3.1225342e-08 1.113557e-07 -330.06362 0 1290453 -330.06362 -330.06362 -3.6547157e-09 -1.9172169e-09 2.3425825e-09 -1.1389513e-08 -330.06362 0 Loop time of 0.771634 on 1 procs for 986 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.058647934 -330.063621717 -330.063621717 Force two-norm initial, final = 1.14397 1.49136e-11 Force max component initial, final = 1.08928 1.41191e-11 Final line search alpha, max atom move = 1 1.41191e-11 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63937 | 0.63937 | 0.63937 | 0.0 | 82.86 Neigh | 0.032988 | 0.032988 | 0.032988 | 0.0 | 4.28 Comm | 0.024112 | 0.024112 | 0.024112 | 0.0 | 3.12 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.02 Modify | 0.00090742 | 0.00090742 | 0.00090742 | 0.0 | 0.12 Other | | 0.07408 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14713 ave 14713 max 14713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14713 Ave neighs/atom = 126.836 Neighbor list builds = 82 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1290453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1290453 -330.00379 -330.00379 273.25492 -67.240322 99.787369 787.21771 -330.00379 0 1290500 -330.00761 -330.00761 18.522768 15.530852 20.230363 19.80709 -330.00761 0 1290600 -330.0077 -330.0077 -0.060468175 0.26934056 0.03922357 -0.48996866 -330.0077 0 1290700 -330.0077 -330.0077 2.3603092 2.0454111 3.0734953 1.9620213 -330.0077 0 1290800 -330.0077 -330.0077 -0.075218895 -0.046999411 -0.10894398 -0.069713289 -330.0077 0 1290889 -330.0077 -330.0077 -4.4825588e-05 -4.6218184e-05 -6.0072808e-05 -2.8185771e-05 -330.0077 0 Loop time of 0.390768 on 1 procs for 436 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.003785072 -330.007699888 -330.007699888 Force two-norm initial, final = 1.0235 4.02157e-07 Force max component initial, final = 0.976252 7.81798e-08 Final line search alpha, max atom move = 1 7.81798e-08 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30774 | 0.30774 | 0.30774 | 0.0 | 78.75 Neigh | 0.032198 | 0.032198 | 0.032198 | 0.0 | 8.24 Comm | 0.012993 | 0.012993 | 0.012993 | 0.0 | 3.33 Output | 7.3671e-05 | 7.3671e-05 | 7.3671e-05 | 0.0 | 0.02 Modify | 0.00045228 | 0.00045228 | 0.00045228 | 0.0 | 0.12 Other | | 0.03731 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14713 ave 14713 max 14713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14713 Ave neighs/atom = 126.836 Neighbor list builds = 78 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1290889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1290889 -329.95755 -329.95755 234.07635 -50.144648 86.222843 666.15087 -329.95755 0 1290900 -329.95998 -329.95998 -17.936557 -14.131173 8.4551955 -48.133693 -329.95998 0 1291000 -329.9603 -329.9603 -3.4500299 -7.8985514 -2.230483 -0.22105515 -329.9603 0 1291100 -329.96031 -329.96031 0.44705314 1.3455882 0.2101181 -0.21454687 -329.96031 0 1291200 -329.96031 -329.96031 0.7699186 0.34042324 0.21443581 1.7548968 -329.96031 0 1291300 -329.96031 -329.96031 -0.051492208 -0.040838219 -0.056994962 -0.056643444 -329.96031 0 1291400 -329.96031 -329.96031 0.00042281195 0.0017647793 0.0001018413 -0.00059818475 -329.96031 0 1291500 -329.96031 -329.96031 0.00032135306 0.00014208384 0.00040996573 0.00041200963 -329.96031 0 1291533 -329.96031 -329.96031 -4.2212623e-05 -4.7489767e-05 -0.00018360123 0.00010445313 -329.96031 0 Loop time of 0.548765 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 = -329.957546846 -329.960307918 -329.960307918 Force two-norm initial, final = 0.865029 2.77577e-07 Force max component initial, final = 0.82629 2.27776e-07 Final line search alpha, max atom move = 1 2.27776e-07 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44373 | 0.44373 | 0.44373 | 0.0 | 80.86 Neigh | 0.033668 | 0.033668 | 0.033668 | 0.0 | 6.14 Comm | 0.01788 | 0.01788 | 0.01788 | 0.0 | 3.26 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00067043 | 0.00067043 | 0.00067043 | 0.0 | 0.12 Other | | 0.05269 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 Neighbor list builds = 77 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 : 1291533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1291533 -329.92091 -329.92091 185.51838 -36.40482 66.949238 526.01072 -329.92091 0 1291600 -329.92258 -329.92258 -6.0426603 -15.886747 -4.1897423 1.9485084 -329.92258 0 1291700 -329.92261 -329.92261 -0.29059306 0.025787636 -0.10660901 -0.79095779 -329.92261 0 1291800 -329.92261 -329.92261 0.70033294 0.7858791 0.64515948 0.66996024 -329.92261 0 1291900 -329.92261 -329.92261 0.21495436 0.11384817 0.37221534 0.15879957 -329.92261 0 1292000 -329.92261 -329.92261 -0.014693748 -0.0018926114 0.039127517 -0.081316149 -329.92261 0 1292100 -329.92261 -329.92261 -0.0022298492 -0.021472072 0.00029437098 0.014488154 -329.92261 0 1292200 -329.92261 -329.92261 0.042006125 0.035217078 0.034091429 0.056709867 -329.92261 0 1292300 -329.92261 -329.92261 -0.0010217913 0.016703641 -0.0055161206 -0.014252894 -329.92261 0 1292312 -329.92261 -329.92261 -0.0051090018 -0.0092471184 0.0098156388 -0.015895526 -329.92261 0 Loop time of 0.609212 on 1 procs for 779 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.920909257 -329.92261017 -329.92261017 Force two-norm initial, final = 0.682004 2.65088e-05 Force max component initial, final = 0.652585 1.97192e-05 Final line search alpha, max atom move = 1 1.97192e-05 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50151 | 0.50151 | 0.50151 | 0.0 | 82.32 Neigh | 0.029206 | 0.029206 | 0.029206 | 0.0 | 4.79 Comm | 0.0192 | 0.0192 | 0.0192 | 0.0 | 3.15 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00072503 | 0.00072503 | 0.00072503 | 0.0 | 0.12 Other | | 0.05843 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 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 : 1292312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1292312 -329.89447 -329.89447 136.8275 -13.650898 46.435338 377.69805 -329.89447 0 1292400 -329.89533 -329.89533 2.1967679 10.229582 -11.388201 7.7489232 -329.89533 0 1292500 -329.89534 -329.89534 -0.20175319 -0.2407048 -0.20599106 -0.15856371 -329.89534 0 1292600 -329.89534 -329.89534 0.079916047 0.20268858 0.19791972 -0.16086015 -329.89534 0 1292700 -329.89534 -329.89534 0.092964981 -0.090073848 0.14219564 0.22677315 -329.89534 0 1292800 -329.89534 -329.89534 0.0011444464 0.001617356 -0.0015680824 0.0033840655 -329.89534 0 1292900 -329.89534 -329.89534 0.00015454122 5.2724706e-05 0.00013268329 0.00027821567 -329.89534 0 1293000 -329.89534 -329.89534 4.8594701e-05 1.3272286e-06 8.4042472e-05 6.0414401e-05 -329.89534 0 1293100 -329.89534 -329.89534 -1.2168397e-08 -5.0115793e-08 -9.1546848e-08 1.0515745e-07 -329.89534 0 1293145 -329.89534 -329.89534 2.3020078e-08 2.1581468e-08 1.9223466e-08 2.82553e-08 -329.89534 0 Loop time of 0.646614 on 1 procs for 833 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.894472364 -329.895340167 -329.895340167 Force two-norm initial, final = 0.488183 5.85737e-11 Force max component initial, final = 0.468656 3.50585e-11 Final line search alpha, max atom move = 1 3.50585e-11 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53531 | 0.53531 | 0.53531 | 0.0 | 82.79 Neigh | 0.027766 | 0.027766 | 0.027766 | 0.0 | 4.29 Comm | 0.020424 | 0.020424 | 0.020424 | 0.0 | 3.16 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.02 Modify | 0.00080109 | 0.00080109 | 0.00080109 | 0.0 | 0.12 Other | | 0.06216 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 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 : 1293145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1293145 -329.87902 -329.87902 85.510962 7.0564006 26.71775 222.75874 -329.87902 0 1293200 -329.87931 -329.87931 -1.0073533 0.31135671 -2.1791225 -1.154294 -329.87931 0 1293300 -329.87932 -329.87932 -0.64612826 -0.41220371 -0.23596163 -1.2902194 -329.87932 0 1293400 -329.87932 -329.87932 -0.67515719 -1.4951498 -0.68119814 0.15087634 -329.87932 0 1293500 -329.87932 -329.87932 -0.027037434 0.03311134 0.01923447 -0.13345811 -329.87932 0 1293600 -329.87932 -329.87932 -0.005251994 -0.0067638733 -0.0039915394 -0.0050005693 -329.87932 0 1293700 -329.87932 -329.87932 3.2160092e-06 0.00013135428 2.6776959e-05 -0.00014848321 -329.87932 0 1293800 -329.87932 -329.87932 -8.3506489e-08 -4.6498338e-07 9.6495694e-07 -7.5049303e-07 -329.87932 0 1293900 -329.87932 -329.87932 1.3405811e-07 1.4179116e-07 1.16281e-07 1.4410216e-07 -329.87932 0 1294000 -329.87932 -329.87932 -1.0794484e-09 4.0464394e-10 -4.601165e-09 9.5817581e-10 -329.87932 0 1294040 -329.87932 -329.87932 5.6741548e-09 3.0151685e-09 6.5805785e-09 7.4267173e-09 -329.87932 0 Loop time of 0.690032 on 1 procs for 895 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.879021649 -329.879321797 -329.879321797 Force two-norm initial, final = 0.287423 1.80602e-11 Force max component initial, final = 0.276437 9.2162e-12 Final line search alpha, max atom move = 1 9.2162e-12 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58313 | 0.58313 | 0.58313 | 0.0 | 84.51 Neigh | 0.016302 | 0.016302 | 0.016302 | 0.0 | 2.36 Comm | 0.021321 | 0.021321 | 0.021321 | 0.0 | 3.09 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00083995 | 0.00083995 | 0.00083995 | 0.0 | 0.12 Other | | 0.0683 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 1294040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1294040 -329.87516 -329.87516 23.789291 4.6870638 7.4305394 59.250269 -329.87516 0 1294100 -329.87519 -329.87519 -1.6476747 -1.2004593 -1.8686218 -1.873943 -329.87519 0 1294200 -329.87519 -329.87519 0.31392843 1.0519026 0.76929234 -0.8794096 -329.87519 0 1294300 -329.87519 -329.87519 0.6746342 0.90440044 0.14285771 0.97664446 -329.87519 0 1294400 -329.87519 -329.87519 0.28536104 0.33205181 0.26093997 0.26309136 -329.87519 0 1294500 -329.87519 -329.87519 0.020364295 -0.010307506 0.022420168 0.048980223 -329.87519 0 1294600 -329.87519 -329.87519 6.8050384e-05 0.001152927 0.00084897102 -0.0017977469 -329.87519 0 1294700 -329.87519 -329.87519 -9.3469153e-05 -0.00013178841 -0.00013973373 -8.8853194e-06 -329.87519 0 1294705 -329.87519 -329.87519 2.6807546e-06 1.1295312e-05 1.878255e-05 -2.2035598e-05 -329.87519 0 Loop time of 0.456381 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 = -329.87516378 -329.875193445 -329.875193445 Force two-norm initial, final = 0.0773294 4.5971e-08 Force max component initial, final = 0.0735333 2.73474e-08 Final line search alpha, max atom move = 1 2.73474e-08 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39184 | 0.39184 | 0.39184 | 0.0 | 85.86 Neigh | 0.0064685 | 0.0064685 | 0.0064685 | 0.0 | 1.42 Comm | 0.013817 | 0.013817 | 0.013817 | 0.0 | 3.03 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00053 | 0.00053 | 0.00053 | 0.0 | 0.12 Other | | 0.04362 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 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 : 1294705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1294705 -329.88293 -329.88293 -41.206259 -6.8892346 -11.795374 -104.93417 -329.88293 0 1294800 -329.88303 -329.88303 -1.6269991 -2.3841717 -2.7813652 0.2845397 -329.88303 0 1294900 -329.88303 -329.88303 -1.0054273 -0.88217931 -0.3254576 -1.8086451 -329.88303 0 1295000 -329.88303 -329.88303 -0.47757001 0.098919204 -0.69391505 -0.83771418 -329.88303 0 1295100 -329.88303 -329.88303 0.027492457 0.089450985 -0.41506365 0.40809003 -329.88303 0 1295200 -329.88303 -329.88303 0.13689373 0.18887415 0.11721414 0.10459291 -329.88303 0 1295300 -329.88303 -329.88303 -0.0006279553 0.0016295551 0.0029971504 -0.0065105714 -329.88303 0 1295400 -329.88303 -329.88303 -0.0045485148 -0.0016992197 -0.0051903535 -0.0067559712 -329.88303 0 1295447 -329.88303 -329.88303 -5.8980577e-07 -1.7848144e-05 1.5464241e-05 6.1448523e-07 -329.88303 0 Loop time of 0.518312 on 1 procs for 742 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.882932553 -329.88303234 -329.88303234 Force two-norm initial, final = 0.138067 3.87177e-07 Force max component initial, final = 0.130233 8.03751e-08 Final line search alpha, max atom move = 1 8.03751e-08 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44312 | 0.44312 | 0.44312 | 0.0 | 85.49 Neigh | 0.0082862 | 0.0082862 | 0.0082862 | 0.0 | 1.60 Comm | 0.015761 | 0.015761 | 0.015761 | 0.0 | 3.04 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.03 Modify | 0.00064039 | 0.00064039 | 0.00064039 | 0.0 | 0.12 Other | | 0.05033 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1295447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295447 -329.90183 -329.90183 -96.483143 0.85548557 -31.016611 -259.2883 -329.90183 0 1295500 -329.90231 -329.90231 -1.3207285 1.8117243 -1.3411173 -4.4327923 -329.90231 0 1295600 -329.90232 -329.90232 1.0832449 0.11866182 1.0618373 2.0692355 -329.90232 0 1295700 -329.90232 -329.90232 1.1731683 0.88680792 1.7538006 0.87889647 -329.90232 0 1295800 -329.90232 -329.90232 1.3303727 -0.74547058 5.7260133 -0.98942461 -329.90232 0 1295900 -329.90232 -329.90232 0.0085543741 -0.0019055126 -0.010587794 0.038156429 -329.90232 0 1295973 -329.90232 -329.90232 -0.014432355 -0.029015257 0.058696804 -0.072978613 -329.90232 0 Loop time of 0.393723 on 1 procs for 526 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.901831892 -329.902318987 -329.902318987 Force two-norm initial, final = 0.336778 0.000128294 Force max component initial, final = 0.321788 9.05711e-05 Final line search alpha, max atom move = 1 9.05711e-05 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32652 | 0.32652 | 0.32652 | 0.0 | 82.93 Neigh | 0.017138 | 0.017138 | 0.017138 | 0.0 | 4.35 Comm | 0.012256 | 0.012256 | 0.012256 | 0.0 | 3.11 Output | 9.0361e-05 | 9.0361e-05 | 9.0361e-05 | 0.0 | 0.02 Modify | 0.00046849 | 0.00046849 | 0.00046849 | 0.0 | 0.12 Other | | 0.03725 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1295973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295973 -329.9311 -329.9311 -144.85299 20.73308 -50.697977 -404.59408 -329.9311 0 1296000 -329.93218 -329.93218 53.276496 56.035825 36.283312 67.51035 -329.93218 0 1296100 -329.93225 -329.93225 -0.042164526 -0.10809886 -0.28881094 0.27041622 -329.93225 0 1296200 -329.93225 -329.93225 -0.093072726 0.034949444 -0.18485665 -0.12931098 -329.93225 0 1296300 -329.93225 -329.93225 -0.023898496 -0.010686242 -0.051608634 -0.0094006129 -329.93225 0 1296400 -329.93225 -329.93225 0.00016702776 3.357849e-05 0.00056657081 -9.9066012e-05 -329.93225 0 1296500 -329.93225 -329.93225 4.4209778e-05 -0.00094018492 -0.00033724306 0.0014100573 -329.93225 0 1296600 -329.93225 -329.93225 5.224783e-07 4.3212768e-07 8.242851e-07 3.1102213e-07 -329.93225 0 1296700 -329.93225 -329.93225 -3.5077519e-08 -1.2857146e-07 7.9923778e-08 -5.6584878e-08 -329.93225 0 1296800 -329.93225 -329.93225 -1.060595e-08 -1.1875189e-08 -1.1575063e-08 -8.3675987e-09 -329.93225 0 1296839 -329.93225 -329.93225 -1.1848431e-08 6.7874817e-09 -2.1151333e-08 -2.1181443e-08 -329.93225 0 Loop time of 0.635596 on 1 procs for 866 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.93109883 -329.932247073 -329.932247073 Force two-norm initial, final = 0.52517 3.93765e-11 Force max component initial, final = 0.502076 2.6286e-11 Final line search alpha, max atom move = 1 2.6286e-11 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53848 | 0.53848 | 0.53848 | 0.0 | 84.72 Neigh | 0.014463 | 0.014463 | 0.014463 | 0.0 | 2.28 Comm | 0.019439 | 0.019439 | 0.019439 | 0.0 | 3.06 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00076008 | 0.00076008 | 0.00076008 | 0.0 | 0.12 Other | | 0.0623 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 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 : 1296839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1296839 -329.97016 -329.97016 -194.60088 31.551029 -70.400579 -544.95308 -329.97016 0 1296900 -329.97221 -329.97221 6.9261919 -25.256078 -8.3298618 54.364515 -329.97221 0 1297000 -329.97223 -329.97223 -0.16690023 -0.089128199 0.09265323 -0.50422573 -329.97223 0 1297100 -329.97223 -329.97223 0.16206153 0.34548993 -0.14759361 0.28828826 -329.97223 0 1297200 -329.97223 -329.97223 -0.48734654 -0.51705449 -0.38555987 -0.55942527 -329.97223 0 1297300 -329.97223 -329.97223 -0.0018304007 -0.0043372733 -0.0019980202 0.00084409142 -329.97223 0 1297400 -329.97223 -329.97223 -0.00017368361 0.00120276 -0.0017543853 3.0574432e-05 -329.97223 0 1297500 -329.97223 -329.97223 -2.1007737e-05 -0.00036824509 0.00030417889 1.0429826e-06 -329.97223 0 1297600 -329.97223 -329.97223 7.570347e-07 -1.0711533e-05 -1.0423613e-05 2.340625e-05 -329.97223 0 1297681 -329.97223 -329.97223 -7.6227262e-08 -5.1371817e-08 -8.2725311e-08 -9.4584657e-08 -329.97223 0 Loop time of 0.66473 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 = -329.970155752 -329.972230584 -329.972230584 Force two-norm initial, final = 0.70698 1.68635e-10 Force max component initial, final = 0.676166 1.17366e-10 Final line search alpha, max atom move = 1 1.17366e-10 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55796 | 0.55796 | 0.55796 | 0.0 | 83.94 Neigh | 0.018251 | 0.018251 | 0.018251 | 0.0 | 2.75 Comm | 0.020797 | 0.020797 | 0.020797 | 0.0 | 3.13 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.03 Modify | 0.00080609 | 0.00080609 | 0.00080609 | 0.0 | 0.12 Other | | 0.06674 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1297681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1297681 -330.01862 -330.01862 -241.43022 36.93638 -86.324463 -674.90258 -330.01862 0 1297700 -330.02157 -330.02157 6.8373287 9.7512554 9.5908569 1.1698737 -330.02157 0 1297800 -330.02182 -330.02182 -12.739553 -16.410307 -8.0895147 -13.718836 -330.02182 0 1297900 -330.02183 -330.02183 -0.03396454 0.024140088 -0.44607664 0.32004294 -330.02183 0 1298000 -330.02183 -330.02183 0.043561962 0.20476075 -0.11162394 0.037549081 -330.02183 0 1298100 -330.02183 -330.02183 0.076156034 0.064166616 -0.0081654398 0.17246693 -330.02183 0 1298200 -330.02183 -330.02183 -3.1670124e-05 -0.00092376902 -0.00026033263 0.0010890913 -330.02183 0 1298300 -330.02183 -330.02183 1.7600841e-06 -8.5188978e-06 1.1048205e-05 2.7509455e-06 -330.02183 0 1298400 -330.02183 -330.02183 -4.1928352e-09 1.1824767e-08 1.5339197e-07 -1.7779525e-07 -330.02183 0 1298426 -330.02183 -330.02183 1.0205377e-07 1.3071243e-07 1.3802553e-07 3.7423345e-08 -330.02183 0 Loop time of 0.585485 on 1 procs for 745 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.018623727 -330.021827629 -330.021827629 Force two-norm initial, final = 0.874488 2.41074e-10 Force max component initial, final = 0.837259 1.71195e-10 Final line search alpha, max atom move = 1 1.71195e-10 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48714 | 0.48714 | 0.48714 | 0.0 | 83.20 Neigh | 0.02062 | 0.02062 | 0.02062 | 0.0 | 3.52 Comm | 0.018669 | 0.018669 | 0.018669 | 0.0 | 3.19 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.03 Modify | 0.00070453 | 0.00070453 | 0.00070453 | 0.0 | 0.12 Other | | 0.0582 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 1298426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1298426 -330.07552 -330.07552 -273.82883 52.172409 -94.725597 -778.9333 -330.07552 0 1298500 -330.07981 -330.07981 20.517445 -7.6543224 28.144088 41.062569 -330.07981 0 1298600 -330.07986 -330.07986 0.2896291 0.54936104 0.49235564 -0.17282938 -330.07986 0 1298700 -330.07986 -330.07986 -0.39953045 -0.55925696 -0.2753914 -0.36394298 -330.07986 0 1298800 -330.07986 -330.07986 0.44701171 0.87700311 0.27555281 0.18847923 -330.07986 0 1298900 -330.07986 -330.07986 0.13235926 0.26211797 0.016084388 0.11887544 -330.07986 0 1299000 -330.07986 -330.07986 0.071338191 0.10370051 0.13668707 -0.026373008 -330.07986 0 1299100 -330.07986 -330.07986 0.0065298059 0.0026102056 0.0058186157 0.011160596 -330.07986 0 1299200 -330.07986 -330.07986 -0.0063302163 -0.032552944 0.0015634785 0.011998817 -330.07986 0 1299300 -330.07986 -330.07986 -0.0016643608 -0.001193971 -0.0020571932 -0.0017419181 -330.07986 0 1299400 -330.07986 -330.07986 9.3386051e-07 6.0633997e-07 4.2099624e-05 -3.9904382e-05 -330.07986 0 1299500 -330.07986 -330.07986 -6.253745e-06 -6.2333827e-06 -5.9285431e-06 -6.5993093e-06 -330.07986 0 1299600 -330.07986 -330.07986 -1.2431029e-08 -2.1969066e-08 5.1327141e-09 -2.0456736e-08 -330.07986 0 1299700 -330.07986 -330.07986 -2.1230528e-09 -1.0285797e-09 -4.4573019e-09 -8.8327695e-10 -330.07986 0 1299713 -330.07986 -330.07986 -1.4555672e-09 2.6709777e-09 -1.0846281e-09 -5.9530513e-09 -330.07986 0 Loop time of 0.986461 on 1 procs for 1287 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.075519545 -330.079863601 -330.079863601 Force two-norm initial, final = 1.0088 8.6109e-12 Force max component initial, final = 0.966109 7.38459e-12 Final line search alpha, max atom move = 1 7.38459e-12 Iterations, force evaluations = 1287 2574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82372 | 0.82372 | 0.82372 | 0.0 | 83.50 Neigh | 0.033832 | 0.033832 | 0.033832 | 0.0 | 3.43 Comm | 0.030896 | 0.030896 | 0.030896 | 0.0 | 3.13 Output | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.02 Modify | 0.0011702 | 0.0011702 | 0.0011702 | 0.0 | 0.12 Other | | 0.09661 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 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 : 1299713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299713 -330.13843 -330.13843 -288.45381 72.256386 -96.277155 -841.34065 -330.13843 0 1299800 -330.14364 -330.14364 -7.6080814 2.4215088 -10.375083 -14.87067 -330.14364 0 1299900 -330.14367 -330.14367 0.46411897 -1.1313491 1.1393457 1.3843604 -330.14367 0 1300000 -330.14367 -330.14367 1.9371823 2.9575484 3.0031808 -0.14918244 -330.14367 0 1300100 -330.14367 -330.14367 -0.12410524 -0.1461978 0.054297873 -0.2804158 -330.14367 0 1300200 -330.14367 -330.14367 -0.18183642 -0.31201672 -0.29579622 0.062303696 -330.14367 0 1300300 -330.14367 -330.14367 -0.11070287 -0.010992641 -0.16211951 -0.15899646 -330.14367 0 1300400 -330.14367 -330.14367 -0.12697026 -0.086376749 -0.07320927 -0.22132476 -330.14367 0 1300500 -330.14367 -330.14367 3.3082189e-05 0.0026030981 0.00013436127 -0.0026382128 -330.14367 0 1300539 -330.14367 -330.14367 -0.00022729842 -0.0013185591 0.01038889 -0.0097522263 -330.14367 0 Loop time of 0.625832 on 1 procs for 826 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.138427764 -330.143671408 -330.143671408 Force two-norm initial, final = 1.09055 1.94635e-05 Force max component initial, final = 1.04326 1.28794e-05 Final line search alpha, max atom move = 1 1.28794e-05 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.515 | 0.515 | 0.515 | 0.0 | 82.29 Neigh | 0.029888 | 0.029888 | 0.029888 | 0.0 | 4.78 Comm | 0.019885 | 0.019885 | 0.019885 | 0.0 | 3.18 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.03 Modify | 0.00075102 | 0.00075102 | 0.00075102 | 0.0 | 0.12 Other | | 0.06015 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14729 ave 14729 max 14729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14729 Ave neighs/atom = 126.974 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 : 1300539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1300539 -330.20326 -330.20326 -286.98034 82.948748 -93.468954 -850.4208 -330.20326 0 1300600 -330.20885 -330.20885 -33.294666 -33.520667 -51.703065 -14.660266 -330.20885 0 1300700 -330.20892 -330.20892 -0.67382061 -0.063465117 -2.1298247 0.17182797 -330.20892 0 1300800 -330.20892 -330.20892 0.43499803 0.73093088 1.4360211 -0.86195788 -330.20892 0 1300900 -330.20892 -330.20892 -0.18160208 -0.59722237 1.1994964 -1.1470803 -330.20892 0 1301000 -330.20892 -330.20892 -0.045161238 -0.032730017 -0.031810353 -0.070943345 -330.20892 0 1301100 -330.20892 -330.20892 -0.034106144 -0.051501944 -0.025296323 -0.025520167 -330.20892 0 1301157 -330.20892 -330.20892 0.00092489624 0.0054886553 0.0043274746 -0.0070414412 -330.20892 0 Loop time of 0.467549 on 1 procs for 618 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.203264256 -330.208919166 -330.208919166 Force two-norm initial, final = 1.10408 1.59645e-05 Force max component initial, final = 1.05426 8.73112e-06 Final line search alpha, max atom move = 1 8.73112e-06 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3813 | 0.3813 | 0.3813 | 0.0 | 81.55 Neigh | 0.026293 | 0.026293 | 0.026293 | 0.0 | 5.62 Comm | 0.014978 | 0.014978 | 0.014978 | 0.0 | 3.20 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.03 Modify | 0.00054169 | 0.00054169 | 0.00054169 | 0.0 | 0.12 Other | | 0.04431 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14739 Ave neighs/atom = 127.06 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 : 1301157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1301157 -330.26432 -330.26432 -268.20548 79.12099 -86.204377 -797.53305 -330.26432 0 1301200 -330.26943 -330.26943 -19.112732 -48.993172 22.615497 -30.960521 -330.26943 0 1301300 -330.26966 -330.26966 -3.2343073 -5.6445384 -2.4999515 -1.5584321 -330.26966 0 1301400 -330.26967 -330.26967 -0.060238353 -3.106847 -0.64562664 3.5717586 -330.26967 0 1301500 -330.26967 -330.26967 1.5977199 3.4469828 0.87456333 0.47161347 -330.26967 0 1301600 -330.26967 -330.26967 0.044352401 0.081056656 -0.019204439 0.071204984 -330.26967 0 1301700 -330.26967 -330.26967 -0.0010947353 -0.009958873 -0.0028918569 0.0095665241 -330.26967 0 1301800 -330.26967 -330.26967 -0.00016837224 -0.00021980041 -0.00023070922 -5.4607078e-05 -330.26967 0 1301900 -330.26967 -330.26967 -1.0082449e-07 -2.8407247e-07 -2.3207391e-07 2.1367291e-07 -330.26967 0 1302000 -330.26967 -330.26967 -3.3792437e-11 1.9679132e-09 -4.7276708e-09 2.6583804e-09 -330.26967 0 1302047 -330.26967 -330.26967 2.5821876e-09 2.3441519e-09 3.1830801e-09 2.2193307e-09 -330.26967 0 Loop time of 0.954282 on 1 procs for 890 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 = -330.264320395 -330.269674332 -330.269674332 Force two-norm initial, final = 1.03701 8.1496e-12 Force max component initial, final = 0.988457 3.94441e-12 Final line search alpha, max atom move = 1 3.94441e-12 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78618 | 0.78618 | 0.78618 | 0.0 | 82.38 Neigh | 0.041523 | 0.041523 | 0.041523 | 0.0 | 4.35 Comm | 0.024523 | 0.024523 | 0.024523 | 0.0 | 2.57 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.02 Modify | 0.00092936 | 0.00092936 | 0.00092936 | 0.0 | 0.10 Other | | 0.1009 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 106 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1302047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1302047 -330.31449 -330.31449 -226.62295 62.956779 -72.754105 -670.07153 -330.31449 0 1302100 -330.31856 -330.31856 -7.2052889 -16.011129 56.590044 -62.194782 -330.31856 0 1302200 -330.31866 -330.31866 -0.49188123 -1.133403 2.1883391 -2.5305798 -330.31866 0 1302300 -330.31866 -330.31866 0.017762184 -0.10253303 1.780092 -1.6242725 -330.31866 0 1302400 -330.31866 -330.31866 0.013895801 -0.41011983 0.20299885 0.24880839 -330.31866 0 1302500 -330.31866 -330.31866 0.003347145 -0.031018661 0.046258362 -0.0051982659 -330.31866 0 1302600 -330.31866 -330.31866 0.00068735006 0.00057969263 0.00072179918 0.00076055837 -330.31866 0 1302700 -330.31866 -330.31866 1.6102906e-05 2.2746255e-05 7.7663152e-06 1.7796148e-05 -330.31866 0 1302772 -330.31866 -330.31866 -1.2505115e-08 7.2826787e-08 1.5396776e-07 -2.643099e-07 -330.31866 0 Loop time of 0.641351 on 1 procs for 725 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.314491921 -330.318658537 -330.318658537 Force two-norm initial, final = 0.872393 4.01824e-10 Force max component initial, final = 0.830296 3.2758e-10 Final line search alpha, max atom move = 1 3.2758e-10 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52802 | 0.52802 | 0.52802 | 0.0 | 82.33 Neigh | 0.026136 | 0.026136 | 0.026136 | 0.0 | 4.08 Comm | 0.020609 | 0.020609 | 0.020609 | 0.0 | 3.21 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.02 Modify | 0.00081015 | 0.00081015 | 0.00081015 | 0.0 | 0.13 Other | | 0.06562 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 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 : 1302772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1302772 -330.34611 -330.34611 -149.91038 42.447533 -51.396491 -440.7822 -330.34611 0 1302800 -330.34805 -330.34805 3.9175542 -1.5168103 -25.298377 38.56785 -330.34805 0 1302900 -330.34821 -330.34821 -1.6289702 -3.1625637 -2.6314816 0.90713461 -330.34821 0 1303000 -330.34822 -330.34822 -2.0468855 -2.0633737 -0.60429063 -3.4729921 -330.34822 0 1303100 -330.34822 -330.34822 -0.28057523 -0.33739789 0.011198695 -0.5155265 -330.34822 0 1303200 -330.34822 -330.34822 -0.077701976 -0.012907549 -0.030481177 -0.1897172 -330.34822 0 1303300 -330.34822 -330.34822 8.1536354e-06 -0.004222321 0.0010972352 0.0031495468 -330.34822 0 1303400 -330.34822 -330.34822 -0.00032889392 -0.0012986307 -0.0024770724 0.0027890214 -330.34822 0 1303407 -330.34822 -330.34822 0.00082482692 0.0015331066 0.00090871839 3.2655789e-05 -330.34822 0 Loop time of 0.573051 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 = -330.346105602 -330.348220648 -330.348220648 Force two-norm initial, final = 0.576064 4.72289e-06 Force max component initial, final = 0.546074 1.89868e-06 Final line search alpha, max atom move = 1 1.89868e-06 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46046 | 0.46046 | 0.46046 | 0.0 | 80.35 Neigh | 0.035333 | 0.035333 | 0.035333 | 0.0 | 6.17 Comm | 0.018959 | 0.018959 | 0.018959 | 0.0 | 3.31 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.02 Modify | 0.00067592 | 0.00067592 | 0.00067592 | 0.0 | 0.12 Other | | 0.05749 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 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 : 1303407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1303407 -330.35288 -330.35288 -15.696147 38.561801 -19.026288 -66.623955 -330.35288 0 1303500 -330.35314 -330.35314 2.3668314 2.6447144 -1.528445 5.9842248 -330.35314 0 1303600 -330.35314 -330.35314 -6.818006 -10.223417 -2.9661195 -7.2644818 -330.35314 0 1303700 -330.35314 -330.35314 0.16964682 0.11472493 0.13279142 0.2614241 -330.35314 0 1303800 -330.35314 -330.35314 -0.0012937252 -0.007655341 0.0050605653 -0.0012863999 -330.35314 0 1303900 -330.35314 -330.35314 -8.3255645e-05 -0.00025870619 -0.0001113723 0.00012031156 -330.35314 0 1304000 -330.35314 -330.35314 -3.9729429e-06 -3.6910704e-06 -5.0997208e-06 -3.1280375e-06 -330.35314 0 1304100 -330.35314 -330.35314 -2.6883578e-07 -7.6915531e-08 -6.2384231e-07 -1.0574951e-07 -330.35314 0 1304147 -330.35314 -330.35314 -8.7836291e-09 -6.3549966e-10 6.7866775e-09 -3.2502065e-08 -330.35314 0 Loop time of 0.635661 on 1 procs for 740 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.352875722 -330.353144898 -330.353144898 Force two-norm initial, final = 0.113567 4.40819e-11 Force max component initial, final = 0.0825268 4.02617e-11 Final line search alpha, max atom move = 1 4.02617e-11 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52911 | 0.52911 | 0.52911 | 0.0 | 83.24 Neigh | 0.019776 | 0.019776 | 0.019776 | 0.0 | 3.11 Comm | 0.020189 | 0.020189 | 0.020189 | 0.0 | 3.18 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00076604 | 0.00076604 | 0.00076604 | 0.0 | 0.12 Other | | 0.06569 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 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 : 1304147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1304147 -330.33084 -330.33084 186.37767 62.688654 24.381619 472.06275 -330.33084 0 1304200 -330.33265 -330.33265 -19.177964 -7.4392043 0.97982166 -51.074509 -330.33265 0 1304300 -330.3327 -330.3327 0.59655658 2.6510276 0.4930852 -1.3544431 -330.3327 0 1304400 -330.3327 -330.3327 0.55066252 0.63581414 0.53403235 0.48214109 -330.3327 0 1304500 -330.3327 -330.3327 0.0010967154 -0.039833153 0.094886266 -0.051762966 -330.3327 0 1304600 -330.3327 -330.3327 -1.8626291e-05 6.3725662e-05 -0.00013806263 1.8458094e-05 -330.3327 0 1304700 -330.3327 -330.3327 1.0942187e-06 1.1008069e-05 -1.1965144e-05 4.2397317e-06 -330.3327 0 1304793 -330.3327 -330.3327 5.1466859e-08 4.5144115e-08 4.8049035e-08 6.1207428e-08 -330.3327 0 Loop time of 0.561296 on 1 procs for 646 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.330843534 -330.332703342 -330.332703342 Force two-norm initial, final = 0.615139 1.41017e-10 Force max component initial, final = 0.584731 7.58079e-11 Final line search alpha, max atom move = 1 7.58079e-11 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45154 | 0.45154 | 0.45154 | 0.0 | 80.45 Neigh | 0.034181 | 0.034181 | 0.034181 | 0.0 | 6.09 Comm | 0.018634 | 0.018634 | 0.018634 | 0.0 | 3.32 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.02 Modify | 0.00069213 | 0.00069213 | 0.00069213 | 0.0 | 0.12 Other | | 0.05613 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 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 : 1304793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1304793 -330.28525 -330.28525 293.04137 26.117818 50.097991 802.9083 -330.28525 0 1304800 -330.28855 -330.28855 -27.382297 -3.5819573 20.803404 -99.368337 -330.28855 0 1304900 -330.28994 -330.28994 21.357293 19.718178 40.091085 4.2626164 -330.28994 0 1305000 -330.28997 -330.28997 2.2121171 0.73394032 3.8208309 2.08158 -330.28997 0 1305100 -330.28997 -330.28997 0.12252554 0.008520419 0.14870269 0.21035352 -330.28997 0 1305200 -330.28997 -330.28997 0.055057927 -0.012226142 0.10985328 0.067546643 -330.28997 0 1305300 -330.28997 -330.28997 0.00029229868 -0.002863183 -0.0023488149 0.006088894 -330.28997 0 1305398 -330.28997 -330.28997 -3.3529761e-07 4.6897652e-07 -2.1317859e-06 6.5691655e-07 -330.28997 0 Loop time of 0.528406 on 1 procs for 605 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 = -330.285248881 -330.289966991 -330.289966991 Force two-norm initial, final = 1.03732 2.11096e-08 Force max component initial, final = 0.994685 5.63349e-09 Final line search alpha, max atom move = 1 5.63349e-09 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41863 | 0.41863 | 0.41863 | 0.0 | 79.22 Neigh | 0.039372 | 0.039372 | 0.039372 | 0.0 | 7.45 Comm | 0.017808 | 0.017808 | 0.017808 | 0.0 | 3.37 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00065923 | 0.00065923 | 0.00065923 | 0.0 | 0.12 Other | | 0.05183 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 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 : 1305398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1305398 -330.22509 -330.22509 332.34709 -28.949201 64.292675 961.69779 -330.22509 0 1305400 -330.22568 -330.22568 -18.632307 30.555438 42.349825 -128.80218 -330.22568 0 1305500 -330.23151 -330.23151 -14.790656 -14.86991 -16.144827 -13.357232 -330.23151 0 1305600 -330.23153 -330.23153 -0.56856513 0.11102717 -0.62443162 -1.1922909 -330.23153 0 1305700 -330.23153 -330.23153 -0.14808824 -0.59299591 -0.62978013 0.77851131 -330.23153 0 1305800 -330.23153 -330.23153 -1.0460905 -0.15555099 -1.0603903 -1.9223303 -330.23153 0 1305900 -330.23153 -330.23153 -0.13633206 0.12030068 -0.32860578 -0.20069107 -330.23153 0 1306000 -330.23153 -330.23153 0.14554442 0.26003804 0.046196046 0.13039918 -330.23153 0 1306100 -330.23153 -330.23153 0.049926334 0.04892246 0.082158701 0.018697842 -330.23153 0 1306200 -330.23153 -330.23153 0.00011656349 0.0013904322 0.00068604818 -0.0017267899 -330.23153 0 1306300 -330.23153 -330.23153 9.0479049e-06 9.2825966e-05 2.6730062e-05 -9.2412313e-05 -330.23153 0 1306400 -330.23153 -330.23153 1.8188284e-06 1.7174127e-06 1.7317871e-06 2.0072855e-06 -330.23153 0 1306500 -330.23153 -330.23153 -4.2615073e-10 1.5229779e-08 7.9332378e-10 -1.7301555e-08 -330.23153 0 1306549 -330.23153 -330.23153 -2.1512586e-10 1.2431837e-09 1.0098894e-09 -2.8984507e-09 -330.23153 0 Loop time of 0.941268 on 1 procs for 1151 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.225091266 -330.231528501 -330.231528501 Force two-norm initial, final = 1.24273 7.37702e-12 Force max component initial, final = 1.19165 3.59068e-12 Final line search alpha, max atom move = 1 3.59068e-12 Iterations, force evaluations = 1151 2302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78054 | 0.78054 | 0.78054 | 0.0 | 82.92 Neigh | 0.033401 | 0.033401 | 0.033401 | 0.0 | 3.55 Comm | 0.03013 | 0.03013 | 0.03013 | 0.0 | 3.20 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.02 Modify | 0.0011978 | 0.0011978 | 0.0011978 | 0.0 | 0.13 Other | | 0.09577 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3565 ave 3565 max 3565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 81 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1306549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1306549 -330.15751 -330.15751 341.96303 -69.917484 73.662789 1022.1438 -330.15751 0 1306600 -330.16439 -330.16439 -9.7503679 22.41076 17.687851 -69.349714 -330.16439 0 1306700 -330.16451 -330.16451 1.4140323 1.2334428 1.1871113 1.8215429 -330.16451 0 1306800 -330.16451 -330.16451 -0.96045277 0.61437661 -0.16229637 -3.3334385 -330.16451 0 1306900 -330.16451 -330.16451 -0.16182074 -0.28594061 0.042417325 -0.24193893 -330.16451 0 1306996 -330.16451 -330.16451 0.017194402 0.015148233 0.015299936 0.021135036 -330.16451 0 Loop time of 0.419001 on 1 procs for 447 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.157506093 -330.164514897 -330.164514897 Force two-norm initial, final = 1.32312 4.36363e-05 Force max component initial, final = 1.26684 2.61886e-05 Final line search alpha, max atom move = 1 2.61886e-05 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32057 | 0.32057 | 0.32057 | 0.0 | 76.51 Neigh | 0.043597 | 0.043597 | 0.043597 | 0.0 | 10.40 Comm | 0.014632 | 0.014632 | 0.014632 | 0.0 | 3.49 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.00046611 | 0.00046611 | 0.00046611 | 0.0 | 0.11 Other | | 0.03965 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 101 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 : 1306996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1306996 -330.08842 -330.08842 337.09322 -87.318865 80.314111 1018.2844 -330.08842 0 1307000 -330.09019 -330.09019 -322.45498 -602.14434 -858.43319 493.2126 -330.09019 0 1307100 -330.09514 -330.09514 -1.8109413 -3.2137395 -2.6127488 0.39366428 -330.09514 0 1307200 -330.09515 -330.09515 -3.1307762 0.083414452 -4.2033728 -5.2723703 -330.09515 0 1307300 -330.09515 -330.09515 -0.85074655 -1.6570951 0.0057134204 -0.90085794 -330.09515 0 1307400 -330.09515 -330.09515 0.4698798 0.68973928 0.30103891 0.41886121 -330.09515 0 1307500 -330.09515 -330.09515 0.091756521 -0.080499934 0.33462317 0.021146328 -330.09515 0 1307600 -330.09515 -330.09515 0.12727302 0.067683508 0.2178803 0.096255265 -330.09515 0 1307700 -330.09515 -330.09515 0.024705997 0.76271012 -0.39133957 -0.29725256 -330.09515 0 1307745 -330.09515 -330.09515 -0.014298798 -0.016174704 -0.01546448 -0.011257209 -330.09515 0 Loop time of 0.646832 on 1 procs for 749 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.088419581 -330.095152151 -330.095152151 Force two-norm initial, final = 1.31944 3.65627e-05 Force max component initial, final = 1.26236 2.00614e-05 Final line search alpha, max atom move = 1 2.00614e-05 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52182 | 0.52182 | 0.52182 | 0.0 | 80.67 Neigh | 0.038553 | 0.038553 | 0.038553 | 0.0 | 5.96 Comm | 0.021208 | 0.021208 | 0.021208 | 0.0 | 3.28 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.00076938 | 0.00076938 | 0.00076938 | 0.0 | 0.12 Other | | 0.06433 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 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 : 1307745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1307745 -330.13593 -330.13593 -187.41696 -47.466494 3.552456 -518.33685 -330.13593 0 1307800 -330.13786 -330.13786 -10.831774 -19.859474 2.5069246 -15.142772 -330.13786 0 1307900 -330.13791 -330.13791 -0.043125864 -2.4293063 1.6277119 0.67221689 -330.13791 0 1308000 -330.13791 -330.13791 0.022686299 0.056969119 -0.021820879 0.032910658 -330.13791 0 1308100 -330.13791 -330.13791 0.0068042346 0.0069672213 0.0067184398 0.0067270425 -330.13791 0 1308200 -330.13791 -330.13791 0.00017562421 0.00013721862 0.00021013134 0.00017952266 -330.13791 0 1308300 -330.13791 -330.13791 4.766378e-09 -1.2034544e-08 3.3004286e-08 -6.6706088e-09 -330.13791 0 1308360 -330.13791 -330.13791 2.4437956e-09 -6.9926529e-09 9.1724579e-09 5.1515818e-09 -330.13791 0 Loop time of 0.528839 on 1 procs for 615 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.135931145 -330.13791096 -330.13791096 Force two-norm initial, final = 0.670035 1.60929e-11 Force max component initial, final = 0.642733 1.13713e-11 Final line search alpha, max atom move = 1 1.13713e-11 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43491 | 0.43491 | 0.43491 | 0.0 | 82.24 Neigh | 0.022084 | 0.022084 | 0.022084 | 0.0 | 4.18 Comm | 0.017145 | 0.017145 | 0.017145 | 0.0 | 3.24 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00065732 | 0.00065732 | 0.00065732 | 0.0 | 0.12 Other | | 0.05393 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 55 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1308360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1308360 -330.06759 -330.06759 311.84774 -92.399872 99.855182 928.0879 -330.06759 0 1308400 -330.07298 -330.07298 -10.215885 -22.563812 2.3089369 -10.392781 -330.07298 0 1308500 -330.07314 -330.07314 4.1126231 6.747411 1.7829283 3.8075302 -330.07314 0 1308600 -330.07315 -330.07315 -0.42623369 0.56100385 0.52315705 -2.362862 -330.07315 0 1308700 -330.07315 -330.07315 -0.34042621 -0.21783574 -0.52762576 -0.27581713 -330.07315 0 1308800 -330.07315 -330.07315 -0.0050509876 -0.021367015 -0.040756979 0.046971031 -330.07315 0 1308900 -330.07315 -330.07315 0.00024560735 6.8166759e-05 0.00053335509 0.00013530021 -330.07315 0 1309000 -330.07315 -330.07315 -1.727101e-05 -2.5464538e-05 1.8247867e-05 -4.459636e-05 -330.07315 0 1309100 -330.07315 -330.07315 3.3588472e-08 2.7118352e-08 5.1610058e-08 2.2037007e-08 -330.07315 0 1309200 -330.07315 -330.07315 1.8193838e-09 3.3513628e-09 5.163272e-09 -3.0564833e-09 -330.07315 0 1309206 -330.07315 -330.07315 -1.2570035e-09 -2.5714074e-09 -2.2994219e-09 1.0998187e-09 -330.07315 0 Loop time of 0.729599 on 1 procs for 846 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.067591469 -330.073150999 -330.073150999 Force two-norm initial, final = 1.20668 5.15356e-12 Force max component initial, final = 1.15064 3.18946e-12 Final line search alpha, max atom move = 1 3.18946e-12 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58818 | 0.58818 | 0.58818 | 0.0 | 80.62 Neigh | 0.044387 | 0.044387 | 0.044387 | 0.0 | 6.08 Comm | 0.024011 | 0.024011 | 0.024011 | 0.0 | 3.29 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.02 Modify | 0.00087786 | 0.00087786 | 0.00087786 | 0.0 | 0.12 Other | | 0.07198 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 106 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1309206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1309206 -330.00893 -330.00893 291.35824 -73.195956 97.80981 849.46087 -330.00893 0 1309300 -330.01343 -330.01343 -40.942091 -34.586822 -46.181605 -42.057845 -330.01343 0 1309400 -330.01348 -330.01348 0.23251269 -3.7080787 2.131327 2.2742897 -330.01348 0 1309500 -330.01348 -330.01348 -0.015226005 -0.12076023 0.12214534 -0.047063116 -330.01348 0 1309600 -330.01348 -330.01348 -5.2748007e-07 6.8189551e-05 -6.4935249e-05 -4.8367422e-06 -330.01348 0 1309700 -330.01348 -330.01348 -2.17968e-07 7.350545e-07 -1.7046168e-06 3.1565826e-07 -330.01348 0 1309800 -330.01348 -330.01348 -8.9190299e-08 -8.2291432e-08 -5.3320144e-08 -1.3195932e-07 -330.01348 0 1309810 -330.01348 -330.01348 -1.1780969e-08 -1.0530172e-08 -1.1892389e-08 -1.2920346e-08 -330.01348 0 Loop time of 0.517115 on 1 procs for 604 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 = -330.008927817 -330.013480982 -330.013480982 Force two-norm initial, final = 1.10316 3.26622e-11 Force max component initial, final = 1.05341 1.60202e-11 Final line search alpha, max atom move = 1 1.60202e-11 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4039 | 0.4039 | 0.4039 | 0.0 | 78.11 Neigh | 0.046314 | 0.046314 | 0.046314 | 0.0 | 8.96 Comm | 0.017389 | 0.017389 | 0.017389 | 0.0 | 3.36 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.00064111 | 0.00064111 | 0.00064111 | 0.0 | 0.12 Other | | 0.04876 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 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 : 1309810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1309810 -329.95837 -329.95837 257.38104 -54.635424 88.940935 737.83761 -329.95837 0 1309900 -329.96174 -329.96174 -4.8313006 -3.9232845 -3.0308507 -7.5397666 -329.96174 0 1310000 -329.96174 -329.96174 0.56826949 0.88895344 -0.50178004 1.3176351 -329.96174 0 1310100 -329.96174 -329.96174 0.16396652 0.35112858 -0.0050299135 0.14580088 -329.96174 0 1310200 -329.96174 -329.96174 0.051378416 -0.31428064 -0.094034168 0.56245005 -329.96174 0 1310300 -329.96174 -329.96174 0.034137351 -0.013396672 -0.06801787 0.18382659 -329.96174 0 1310400 -329.96174 -329.96174 0.11275393 0.15326719 0.11161696 0.073377652 -329.96174 0 1310500 -329.96174 -329.96174 0.024877973 0.026254708 0.029695478 0.018683732 -329.96174 0 1310600 -329.96174 -329.96174 7.8223116e-06 0.00025910124 -0.00019901943 -3.6614866e-05 -329.96174 0 1310664 -329.96174 -329.96174 1.0806973e-07 -3.3497244e-07 -5.9154461e-07 1.2507263e-06 -329.96174 0 Loop time of 0.704552 on 1 procs for 854 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.958366743 -329.961742753 -329.961742753 Force two-norm initial, final = 0.957131 3.26775e-09 Force max component initial, final = 0.915189 1.55121e-09 Final line search alpha, max atom move = 1 1.55121e-09 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58327 | 0.58327 | 0.58327 | 0.0 | 82.79 Neigh | 0.026347 | 0.026347 | 0.026347 | 0.0 | 3.74 Comm | 0.022804 | 0.022804 | 0.022804 | 0.0 | 3.24 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.03 Modify | 0.00085926 | 0.00085926 | 0.00085926 | 0.0 | 0.12 Other | | 0.07109 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 Neighbor list builds = 59 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 : 1310664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1310664 -329.91718 -329.91718 210.37117 -43.606874 72.770767 601.94963 -329.91718 0 1310700 -329.91928 -329.91928 -2.7716435 -2.6504804 -4.6288128 -1.0356371 -329.91928 0 1310800 -329.9194 -329.9194 4.2649031 3.7673084 7.8386385 1.1887623 -329.9194 0 1310900 -329.9194 -329.9194 -0.5093207 -0.74497619 0.56181096 -1.3447969 -329.9194 0 1311000 -329.9194 -329.9194 -0.13189901 -0.33941423 -0.13624576 0.079962954 -329.9194 0 1311100 -329.9194 -329.9194 -0.0070644046 -0.038689216 0.014568081 0.002927921 -329.9194 0 1311200 -329.9194 -329.9194 -2.9951482e-05 -4.4139138e-05 -3.0377714e-05 -1.5337593e-05 -329.9194 0 1311300 -329.9194 -329.9194 -1.1314569e-06 -2.5618478e-06 -3.6499693e-06 2.8174464e-06 -329.9194 0 1311400 -329.9194 -329.9194 -4.0232435e-07 -1.3269203e-06 -2.0201492e-08 1.4014877e-07 -329.9194 0 1311437 -329.9194 -329.9194 -1.0793024e-08 2.8847102e-08 -6.1214506e-08 -1.1667902e-11 -329.9194 0 Loop time of 0.704445 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 = -329.917184215 -329.91940129 -329.91940129 Force two-norm initial, final = 0.780145 8.82109e-11 Force max component initial, final = 0.746793 7.59562e-11 Final line search alpha, max atom move = 1 7.59562e-11 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57342 | 0.57342 | 0.57342 | 0.0 | 81.40 Neigh | 0.035027 | 0.035027 | 0.035027 | 0.0 | 4.97 Comm | 0.022876 | 0.022876 | 0.022876 | 0.0 | 3.25 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.02 Modify | 0.00090885 | 0.00090885 | 0.00090885 | 0.0 | 0.13 Other | | 0.07205 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 Neighbor list builds = 87 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1311437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1311437 -329.88592 -329.88592 160.5797 -26.081347 53.467681 454.35275 -329.88592 0 1311500 -329.88714 -329.88714 -9.0796561 -1.4329941 1.0535517 -26.859526 -329.88714 0 1311600 -329.88717 -329.88717 1.1184768 1.1564988 1.7800776 0.41885389 -329.88717 0 1311700 -329.88717 -329.88717 0.16849893 0.46764948 0.18863649 -0.15078917 -329.88717 0 1311800 -329.88717 -329.88717 0.017102296 -0.25481934 -0.039220244 0.34534647 -329.88717 0 1311900 -329.88717 -329.88717 -0.0054479453 -0.01023727 -0.0056746006 -0.00043196483 -329.88717 0 1311933 -329.88717 -329.88717 0.0041722514 0.00069001819 0.0064861605 0.0053405757 -329.88717 0 Loop time of 0.461534 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 = -329.885916039 -329.887165787 -329.887165787 Force two-norm initial, final = 0.587586 1.06114e-05 Force max component initial, final = 0.563779 8.04935e-06 Final line search alpha, max atom move = 1 8.04935e-06 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3693 | 0.3693 | 0.3693 | 0.0 | 80.02 Neigh | 0.030144 | 0.030144 | 0.030144 | 0.0 | 6.53 Comm | 0.015248 | 0.015248 | 0.015248 | 0.0 | 3.30 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00056386 | 0.00056386 | 0.00056386 | 0.0 | 0.12 Other | | 0.04618 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 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 : 1311933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1311933 -329.86523 -329.86523 111.63972 -0.61378004 34.479385 301.05356 -329.86523 0 1312000 -329.86576 -329.86576 -7.354703 6.9592163 -15.866074 -13.157251 -329.86576 0 1312100 -329.86577 -329.86577 0.33543044 0.17548891 0.17685304 0.65394937 -329.86577 0 1312200 -329.86577 -329.86577 0.53860584 0.75244795 0.72086321 0.14250635 -329.86577 0 1312300 -329.86577 -329.86577 0.0036567395 -0.28541844 0.16043415 0.1359545 -329.86577 0 1312400 -329.86577 -329.86577 0.00042079359 -0.0020429691 0.0077145874 -0.0044092375 -329.86577 0 1312500 -329.86577 -329.86577 0.00041176409 -0.00015914973 0.00082948762 0.00056495439 -329.86577 0 1312600 -329.86577 -329.86577 -3.4711144e-07 5.3820609e-07 -1.6900986e-06 1.1055817e-07 -329.86577 0 1312659 -329.86577 -329.86577 5.0935529e-09 -2.1864644e-08 3.3243951e-08 3.9013511e-09 -329.86577 0 Loop time of 0.591719 on 1 procs for 726 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.865225294 -329.865769839 -329.865769839 Force two-norm initial, final = 0.388213 1.10689e-10 Force max component initial, final = 0.373611 4.12604e-11 Final line search alpha, max atom move = 1 4.12604e-11 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49553 | 0.49553 | 0.49553 | 0.0 | 83.74 Neigh | 0.017299 | 0.017299 | 0.017299 | 0.0 | 2.92 Comm | 0.018534 | 0.018534 | 0.018534 | 0.0 | 3.13 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.02 Modify | 0.00077677 | 0.00077677 | 0.00077677 | 0.0 | 0.13 Other | | 0.05944 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 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 : 1312659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1312659 -329.85587 -329.85587 55.031585 9.4646753 16.093955 139.53613 -329.85587 0 1312700 -329.85599 -329.85599 1.3624698 1.8585784 2.7841347 -0.55530365 -329.85599 0 1312800 -329.85599 -329.85599 -0.083736101 0.11334235 -0.55742447 0.19287382 -329.85599 0 1312900 -329.85599 -329.85599 0.32123757 0.34906792 0.41808193 0.19656287 -329.85599 0 1313000 -329.85599 -329.85599 0.15695115 0.1639551 -0.017684946 0.32458329 -329.85599 0 1313100 -329.85599 -329.85599 -0.0041212347 -0.00033535991 -0.014457693 0.0024293489 -329.85599 0 1313200 -329.85599 -329.85599 0.00031827847 9.0052603e-05 0.00033698128 0.00052780154 -329.85599 0 1313300 -329.85599 -329.85599 -2.4959931e-06 1.059079e-05 3.2164835e-05 -5.0243604e-05 -329.85599 0 1313400 -329.85599 -329.85599 1.0949619e-07 8.6910276e-08 1.619534e-07 7.9624894e-08 -329.85599 0 1313401 -329.85599 -329.85599 -3.2421559e-06 -3.0976698e-06 -3.5670984e-06 -3.0616994e-06 -329.85599 0 Loop time of 0.58188 on 1 procs for 742 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.855872357 -329.855992762 -329.855992762 Force two-norm initial, final = 0.180213 7.10314e-09 Force max component initial, final = 0.173183 4.42749e-09 Final line search alpha, max atom move = 1 4.42749e-09 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49645 | 0.49645 | 0.49645 | 0.0 | 85.32 Neigh | 0.0081916 | 0.0081916 | 0.0081916 | 0.0 | 1.41 Comm | 0.017743 | 0.017743 | 0.017743 | 0.0 | 3.05 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.03 Modify | 0.00084662 | 0.00084662 | 0.00084662 | 0.0 | 0.15 Other | | 0.05849 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 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 : 1313401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1313401 -329.85818 -329.85818 -10.819466 -2.4623123 -2.2594175 -27.736668 -329.85818 0 1313500 -329.8582 -329.8582 0.84199199 1.3189409 0.92155316 0.28548192 -329.8582 0 1313600 -329.8582 -329.8582 0.066132592 0.0054936073 0.039921189 0.15298298 -329.8582 0 1313700 -329.8582 -329.8582 0.033337061 0.023479439 0.050387586 0.026144156 -329.8582 0 1313800 -329.8582 -329.8582 -1.2192614e-05 -0.0005083189 0.0059867911 -0.00551505 -329.8582 0 1313874 -329.8582 -329.8582 -6.9026983e-07 -3.6220674e-06 3.4596052e-06 -1.9083473e-06 -329.8582 0 Loop time of 0.366133 on 1 procs for 473 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.85817995 -329.858203245 -329.858203245 Force two-norm initial, final = 0.0404422 4.63896e-08 Force max component initial, final = 0.0344266 1.21055e-08 Final line search alpha, max atom move = 1 1.21055e-08 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3123 | 0.3123 | 0.3123 | 0.0 | 85.30 Neigh | 0.0051489 | 0.0051489 | 0.0051489 | 0.0 | 1.41 Comm | 0.011117 | 0.011117 | 0.011117 | 0.0 | 3.04 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00047302 | 0.00047302 | 0.00047302 | 0.0 | 0.13 Other | | 0.03702 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1313874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1313874 -329.87189 -329.87189 -71.80685 -6.1341713 -20.452294 -188.83408 -329.87189 0 1313900 -329.87214 -329.87214 -15.624202 -14.417242 -33.473368 1.018005 -329.87214 0 1314000 -329.87215 -329.87215 0.44833652 3.325978 -3.9076847 1.9267162 -329.87215 0 1314100 -329.87215 -329.87215 -0.018157982 -0.48629204 0.44203573 -0.010217626 -329.87215 0 1314200 -329.87215 -329.87215 0.25829384 1.2049903 0.31264595 -0.74275473 -329.87215 0 1314300 -329.87215 -329.87215 0.012113775 0.010067178 0.011926495 0.014347651 -329.87215 0 1314369 -329.87215 -329.87215 -2.9234792e-06 -2.9431263e-05 1.4587744e-05 6.0730808e-06 -329.87215 0 Loop time of 0.415094 on 1 procs for 495 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.871885682 -329.872151919 -329.872151919 Force two-norm initial, final = 0.245553 2.18061e-07 Force max component initial, final = 0.234377 4.11003e-08 Final line search alpha, max atom move = 1 4.11003e-08 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33511 | 0.33511 | 0.33511 | 0.0 | 80.73 Neigh | 0.02602 | 0.02602 | 0.02602 | 0.0 | 6.27 Comm | 0.0134 | 0.0134 | 0.0134 | 0.0 | 3.23 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.03 Modify | 0.00048923 | 0.00048923 | 0.00048923 | 0.0 | 0.12 Other | | 0.03995 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1314369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1314369 -329.8963 -329.8963 -121.87098 11.520693 -38.75007 -338.38356 -329.8963 0 1314400 -329.89705 -329.89705 -35.409282 -9.1362127 -33.023252 -64.068382 -329.89705 0 1314500 -329.8971 -329.8971 3.3348686 4.5557713 -1.6659346 7.1147692 -329.8971 0 1314600 -329.8971 -329.8971 -0.16189621 -0.08190851 -0.19571194 -0.20806819 -329.8971 0 1314700 -329.8971 -329.8971 -0.25957233 -0.24800393 -0.30917569 -0.22153738 -329.8971 0 1314800 -329.8971 -329.8971 0.13726467 0.16166263 0.1180455 0.13208588 -329.8971 0 1314900 -329.8971 -329.8971 -0.0009994633 -0.0036583956 0.0029115614 -0.0022515557 -329.8971 0 1315000 -329.8971 -329.8971 -6.2661707e-05 -0.00041783612 8.4747801e-05 0.00014510319 -329.8971 0 1315100 -329.8971 -329.8971 1.0896838e-05 1.7879661e-05 -3.5993298e-06 1.8410182e-05 -329.8971 0 1315184 -329.8971 -329.8971 -3.5543823e-09 -2.3955478e-09 -7.352404e-10 -7.5323587e-09 -329.8971 0 Loop time of 0.682457 on 1 procs for 815 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.896304723 -329.897104265 -329.897104265 Force two-norm initial, final = 0.438611 1.46997e-11 Force max component initial, final = 0.419968 9.3487e-12 Final line search alpha, max atom move = 1 9.3487e-12 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55942 | 0.55942 | 0.55942 | 0.0 | 81.97 Neigh | 0.033428 | 0.033428 | 0.033428 | 0.0 | 4.90 Comm | 0.021826 | 0.021826 | 0.021826 | 0.0 | 3.20 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00080323 | 0.00080323 | 0.00080323 | 0.0 | 0.12 Other | | 0.06683 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 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 : 1315184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1315184 -329.93072 -329.93072 -170.11748 28.729452 -57.529489 -481.5524 -329.93072 0 1315200 -329.9322 -329.9322 29.392659 -57.61291 34.075631 111.71525 -329.9322 0 1315300 -329.93232 -329.93232 4.0303794 -3.1196005 6.1572363 9.0535024 -329.93232 0 1315400 -329.93232 -329.93232 -0.013385279 0.1438694 -0.40951603 0.22549079 -329.93232 0 1315500 -329.93232 -329.93232 0.019315614 0.012487016 -0.173042 0.21850183 -329.93232 0 1315600 -329.93232 -329.93232 -0.18604047 -0.22765889 -0.11659112 -0.21387139 -329.93232 0 1315700 -329.93232 -329.93232 -0.004485578 0.0037709356 -0.010471808 -0.006755862 -329.93232 0 1315800 -329.93232 -329.93232 -0.042890304 -0.044434186 -0.053688506 -0.030548221 -329.93232 0 1315900 -329.93232 -329.93232 -0.016006661 -0.010799082 -0.010703259 -0.02651764 -329.93232 0 1316000 -329.93232 -329.93232 6.0379315e-06 -6.6781986e-06 -5.3577614e-06 3.0149754e-05 -329.93232 0 1316100 -329.93232 -329.93232 8.4239466e-09 6.9145709e-08 -1.4891475e-07 1.0504088e-07 -329.93232 0 1316173 -329.93232 -329.93232 1.4396187e-08 1.9522147e-08 9.1631627e-09 1.4503251e-08 -329.93232 0 Loop time of 0.812394 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 = -329.93071682 -329.932319198 -329.932319198 Force two-norm initial, final = 0.624247 3.69441e-11 Force max component initial, final = 0.597591 2.42211e-11 Final line search alpha, max atom move = 1 2.42211e-11 Iterations, force evaluations = 989 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67816 | 0.67816 | 0.67816 | 0.0 | 83.48 Neigh | 0.026924 | 0.026924 | 0.026924 | 0.0 | 3.31 Comm | 0.025345 | 0.025345 | 0.025345 | 0.0 | 3.12 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.02 Modify | 0.00098658 | 0.00098658 | 0.00098658 | 0.0 | 0.12 Other | | 0.08079 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 1316173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1316173 -329.97475 -329.97475 -220.38179 33.267432 -74.947451 -619.46534 -329.97475 0 1316200 -329.97725 -329.97725 22.28112 33.924786 32.503973 0.41460209 -329.97725 0 1316300 -329.97741 -329.97741 2.1866503 0.075827324 4.4514985 2.0326251 -329.97741 0 1316400 -329.97742 -329.97742 0.55143247 0.68268393 0.8792423 0.092371193 -329.97742 0 1316500 -329.97742 -329.97742 0.1000045 -0.39109378 -0.17419433 0.86530162 -329.97742 0 1316600 -329.97742 -329.97742 -0.047101153 -0.027911708 -0.048514248 -0.064877502 -329.97742 0 1316700 -329.97742 -329.97742 -0.0011631215 -0.010470211 0.001898537 0.0050823093 -329.97742 0 1316800 -329.97742 -329.97742 -0.00057276922 -0.00030071224 -0.001227457 -0.00019013839 -329.97742 0 1316900 -329.97742 -329.97742 -4.0647298e-06 -4.0356224e-06 -4.0257394e-06 -4.1328277e-06 -329.97742 0 1316956 -329.97742 -329.97742 3.4931029e-09 1.3905532e-09 4.6450071e-09 4.4437485e-09 -329.97742 0 Loop time of 0.648533 on 1 procs for 783 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.974754404 -329.977416981 -329.977416981 Force two-norm initial, final = 0.802104 3.13207e-11 Force max component initial, final = 0.76862 8.74791e-12 Final line search alpha, max atom move = 1 8.74791e-12 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53813 | 0.53813 | 0.53813 | 0.0 | 82.98 Neigh | 0.024537 | 0.024537 | 0.024537 | 0.0 | 3.78 Comm | 0.020499 | 0.020499 | 0.020499 | 0.0 | 3.16 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.0007906 | 0.0007906 | 0.0007906 | 0.0 | 0.12 Other | | 0.06444 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 1316956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1316956 -330.02802 -330.02802 -262.62783 39.71261 -86.528766 -741.06733 -330.02802 0 1317000 -330.03177 -330.03177 -26.839295 6.9459456 -40.796811 -46.667019 -330.03177 0 1317100 -330.03188 -330.03188 -1.8824205 -4.3067041 -1.3612306 0.020673205 -330.03188 0 1317200 -330.03188 -330.03188 -0.36855395 1.3418414 0.42713396 -2.8746373 -330.03188 0 1317300 -330.03188 -330.03188 0.70188074 0.99096714 0.071798522 1.0428766 -330.03188 0 1317400 -330.03188 -330.03188 0.16016671 0.29411072 -0.15149053 0.33787992 -330.03188 0 1317500 -330.03188 -330.03188 0.06709243 0.12610342 0.14148547 -0.0663116 -330.03188 0 1317600 -330.03188 -330.03188 0.27910301 0.41645251 0.29136669 0.12948982 -330.03188 0 1317644 -330.03188 -330.03188 0.0225672 0.0018928563 -0.005143167 0.07095191 -330.03188 0 Loop time of 0.601949 on 1 procs for 688 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.028021875 -330.031882497 -330.031882497 Force two-norm initial, final = 0.958486 9.3252e-05 Force max component initial, final = 0.91932 8.80285e-05 Final line search alpha, max atom move = 1 8.80285e-05 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47776 | 0.47776 | 0.47776 | 0.0 | 79.37 Neigh | 0.046309 | 0.046309 | 0.046309 | 0.0 | 7.69 Comm | 0.019954 | 0.019954 | 0.019954 | 0.0 | 3.31 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00073647 | 0.00073647 | 0.00073647 | 0.0 | 0.12 Other | | 0.05707 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 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 : 1317644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317644 -330.08912 -330.08912 -287.08496 57.812875 -89.967297 -829.10044 -330.08912 0 1317700 -330.09395 -330.09395 -20.490733 -16.850943 -36.506451 -8.1148067 -330.09395 0 1317800 -330.09407 -330.09407 0.29607819 3.2801312 -2.5495583 0.15766162 -330.09407 0 1317900 -330.09407 -330.09407 -0.087862618 -1.1547917 -0.083419743 0.97462358 -330.09407 0 1318000 -330.09407 -330.09407 0.077258782 0.08922499 0.087207396 0.05534396 -330.09407 0 1318100 -330.09407 -330.09407 0.082385272 0.090642049 0.092711966 0.0638018 -330.09407 0 1318200 -330.09407 -330.09407 0.0023239812 0.0010769217 0.00193505 0.003959972 -330.09407 0 1318300 -330.09407 -330.09407 0.0027302118 0.002851573 -0.0027919643 0.0081310266 -330.09407 0 1318400 -330.09407 -330.09407 -6.3681542e-05 -6.3284576e-05 -6.3388443e-05 -6.4371607e-05 -330.09407 0 1318433 -330.09407 -330.09407 -2.7936146e-07 -2.6840604e-07 -2.7975257e-07 -2.8992577e-07 -330.09407 0 Loop time of 0.711716 on 1 procs for 789 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.08911553 -330.09407441 -330.09407441 Force two-norm initial, final = 1.07234 1.0145e-09 Force max component initial, final = 1.02829 3.59637e-10 Final line search alpha, max atom move = 1 3.59637e-10 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5788 | 0.5788 | 0.5788 | 0.0 | 81.32 Neigh | 0.036721 | 0.036721 | 0.036721 | 0.0 | 5.16 Comm | 0.023031 | 0.023031 | 0.023031 | 0.0 | 3.24 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00081086 | 0.00081086 | 0.00081086 | 0.0 | 0.11 Other | | 0.0722 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 83 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1318433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1318433 -330.15498 -330.15498 -294.045 75.318729 -87.792482 -869.66124 -330.15498 0 1318500 -330.16059 -330.16059 13.676002 14.318466 1.5710823 25.138457 -330.16059 0 1318600 -330.16068 -330.16068 -0.1013332 -0.51155766 -0.67989844 0.88745652 -330.16068 0 1318700 -330.16068 -330.16068 -0.11757736 1.2539771 -0.68012043 -0.92658877 -330.16068 0 1318800 -330.16068 -330.16068 -0.29716746 -0.51444539 -0.35942416 -0.017632848 -330.16068 0 1318900 -330.16068 -330.16068 -0.032147943 -0.061988475 -0.049377522 0.014922167 -330.16068 0 1319000 -330.16068 -330.16068 0.012356754 0.01153726 0.0027696883 0.022763314 -330.16068 0 1319014 -330.16068 -330.16068 -0.04322139 -0.036634157 -0.03009982 -0.062930191 -330.16068 0 Loop time of 0.521348 on 1 procs for 581 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.15498372 -330.160684242 -330.160684242 Force two-norm initial, final = 1.12617 9.86008e-05 Force max component initial, final = 1.07832 7.80452e-05 Final line search alpha, max atom move = 1 7.80452e-05 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41032 | 0.41032 | 0.41032 | 0.0 | 78.70 Neigh | 0.042948 | 0.042948 | 0.042948 | 0.0 | 8.24 Comm | 0.017545 | 0.017545 | 0.017545 | 0.0 | 3.37 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.00057697 | 0.00057697 | 0.00057697 | 0.0 | 0.11 Other | | 0.04983 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 Neighbor list builds = 100 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1319014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1319014 -330.22087 -330.22087 -285.41471 79.636347 -82.284509 -853.59597 -330.22087 0 1319100 -330.2267 -330.2267 28.17822 9.8544889 66.774126 7.906046 -330.2267 0 1319200 -330.22672 -330.22672 0.5703699 0.41034468 0.81017351 0.49059151 -330.22672 0 1319300 -330.22672 -330.22672 0.22542977 0.28876494 0.44708603 -0.059561663 -330.22672 0 1319400 -330.22673 -330.22673 -0.20777826 -0.53623276 -0.19560843 0.1085064 -330.22673 0 1319500 -330.22673 -330.22673 0.034918042 0.033751206 0.07321234 -0.0022094191 -330.22673 0 1319600 -330.22673 -330.22673 0.00045248658 0.0021698907 -0.0098407383 0.0090283074 -330.22673 0 1319700 -330.22673 -330.22673 -5.6560633e-05 -5.4980599e-05 -7.0259583e-05 -4.4441716e-05 -330.22673 0 1319800 -330.22673 -330.22673 1.8887432e-07 1.3307865e-07 2.1909381e-07 2.144505e-07 -330.22673 0 1319821 -330.22673 -330.22673 -1.2194621e-08 3.5073895e-08 2.6756266e-08 -9.8414024e-08 -330.22673 0 Loop time of 0.700985 on 1 procs for 807 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.220871716 -330.22672518 -330.22672518 Force two-norm initial, final = 1.1071 1.34219e-10 Force max component initial, final = 1.05814 1.22024e-10 Final line search alpha, max atom move = 1 1.22024e-10 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57915 | 0.57915 | 0.57915 | 0.0 | 82.62 Neigh | 0.029171 | 0.029171 | 0.029171 | 0.0 | 4.16 Comm | 0.022087 | 0.022087 | 0.022087 | 0.0 | 3.15 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00082541 | 0.00082541 | 0.00082541 | 0.0 | 0.12 Other | | 0.0696 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1319821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1319821 -330.28046 -330.28046 -259.09633 68.511227 -72.8657 -772.93451 -330.28046 0 1319900 -330.28559 -330.28559 9.7348252 6.8502659 3.1166813 19.237528 -330.28559 0 1320000 -330.28568 -330.28568 0.61316175 0.94188818 0.30112059 0.59647649 -330.28568 0 1320100 -330.28568 -330.28568 0.022329944 -1.3578891 0.17593441 1.2489445 -330.28568 0 1320200 -330.28568 -330.28568 -0.051731256 0.022980588 -0.098618425 -0.079555932 -330.28568 0 1320300 -330.28568 -330.28568 -6.3203242e-05 -0.0048789288 0.0017097636 0.0029795555 -330.28568 0 1320400 -330.28568 -330.28568 -3.822419e-05 0.0003007855 -1.4775246e-05 -0.00040068283 -330.28568 0 1320500 -330.28568 -330.28568 -7.0773464e-06 -8.4827307e-06 -5.5098064e-06 -7.2395021e-06 -330.28568 0 1320504 -330.28568 -330.28568 -1.18033e-05 -9.1092813e-06 -1.3238965e-05 -1.3061654e-05 -330.28568 0 Loop time of 0.60658 on 1 procs for 683 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.280461668 -330.285677319 -330.285677319 Force two-norm initial, final = 1.00361 2.57076e-08 Force max component initial, final = 0.957918 1.64046e-08 Final line search alpha, max atom move = 1 1.64046e-08 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48905 | 0.48905 | 0.48905 | 0.0 | 80.62 Neigh | 0.038251 | 0.038251 | 0.038251 | 0.0 | 6.31 Comm | 0.019731 | 0.019731 | 0.019731 | 0.0 | 3.25 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.0007441 | 0.0007441 | 0.0007441 | 0.0 | 0.12 Other | | 0.05866 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 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 : 1320504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1320504 -330.32629 -330.32629 -207.84439 45.701683 -58.469977 -610.76488 -330.32629 0 1320600 -330.32992 -330.32992 -6.8934051 -29.825893 9.5299018 -0.38422373 -330.32992 0 1320700 -330.32994 -330.32994 -0.55297472 -0.40704069 0.32877708 -1.5806605 -330.32994 0 1320800 -330.32994 -330.32994 0.11657705 0.40585084 0.23216063 -0.28828032 -330.32994 0 1320894 -330.32994 -330.32994 -0.0029214314 0.055748513 -0.028676751 -0.035836056 -330.32994 0 Loop time of 0.337861 on 1 procs for 390 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.32628976 -330.329937231 -330.329937231 Force two-norm initial, final = 0.793777 9.04762e-05 Force max component initial, final = 0.756772 6.90463e-05 Final line search alpha, max atom move = 1 6.90463e-05 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25847 | 0.25847 | 0.25847 | 0.0 | 76.50 Neigh | 0.037084 | 0.037084 | 0.037084 | 0.0 | 10.98 Comm | 0.011642 | 0.011642 | 0.011642 | 0.0 | 3.45 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.02 Modify | 0.00036359 | 0.00036359 | 0.00036359 | 0.0 | 0.11 Other | | 0.03025 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 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 : 1320894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1320894 -330.35097 -330.35097 -116.60768 23.665332 -36.701917 -336.78644 -330.35097 0 1320900 -330.35192 -330.35192 136.01091 2.2770758 218.83755 186.91812 -330.35192 0 1321000 -330.35233 -330.35233 -2.8474833 -1.6124266 -6.925886 -0.0041373408 -330.35233 0 1321100 -330.35234 -330.35234 -0.56169301 -0.029785872 -1.6462651 -0.0090280686 -330.35234 0 1321200 -330.35234 -330.35234 -0.057129991 -0.16112285 -0.032939063 0.022671938 -330.35234 0 1321300 -330.35234 -330.35234 -0.0059210763 0.00093969008 -0.011226573 -0.0074763457 -330.35234 0 1321375 -330.35234 -330.35234 0.00048689545 0.0028983849 -0.00148507 4.7371428e-05 -330.35234 0 Loop time of 0.444846 on 1 procs for 481 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.350972998 -330.352336816 -330.352336816 Force two-norm initial, final = 0.440202 4.06568e-06 Force max component initial, final = 0.41722 3.58965e-06 Final line search alpha, max atom move = 1 3.58965e-06 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35063 | 0.35063 | 0.35063 | 0.0 | 78.82 Neigh | 0.035918 | 0.035918 | 0.035918 | 0.0 | 8.07 Comm | 0.014922 | 0.014922 | 0.014922 | 0.0 | 3.35 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00054622 | 0.00054622 | 0.00054622 | 0.0 | 0.12 Other | | 0.04274 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14743 ave 14743 max 14743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14743 Ave neighs/atom = 127.095 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 : 1321375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1321375 -330.34908 -330.34908 51.6263 34.600677 -0.048049196 120.32627 -330.34908 0 1321400 -330.34939 -330.34939 -7.2836711 -5.870148 7.2966546 -23.27752 -330.34939 0 1321500 -330.34942 -330.34942 1.3089974 1.1655404 1.0416699 1.7197819 -330.34942 0 1321600 -330.34942 -330.34942 -0.32258464 -1.3115889 -1.7154075 2.0592425 -330.34942 0 1321700 -330.34942 -330.34942 -0.11764458 -0.0072466002 -0.33524727 -0.010439863 -330.34942 0 1321800 -330.34942 -330.34942 -0.0031131534 -0.0028742461 -0.0026569563 -0.0038082576 -330.34942 0 1321900 -330.34942 -330.34942 -4.0038261e-05 1.6388717e-05 -0.00010090982 -3.5593683e-05 -330.34942 0 1322000 -330.34942 -330.34942 -1.1793896e-08 9.101051e-09 4.9977344e-08 -9.4460083e-08 -330.34942 0 1322034 -330.34942 -330.34942 -4.9741355e-09 -1.9014712e-08 -5.8929061e-08 6.3021366e-08 -330.34942 0 Loop time of 0.594941 on 1 procs for 659 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.349083132 -330.349420129 -330.349420129 Force two-norm initial, final = 0.170124 1.12621e-10 Force max component initial, final = 0.149046 7.80615e-11 Final line search alpha, max atom move = 1 7.80615e-11 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49248 | 0.49248 | 0.49248 | 0.0 | 82.78 Neigh | 0.021861 | 0.021861 | 0.021861 | 0.0 | 3.67 Comm | 0.018834 | 0.018834 | 0.018834 | 0.0 | 3.17 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00076294 | 0.00076294 | 0.00076294 | 0.0 | 0.13 Other | | 0.06087 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 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 : 1322034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1322034 -330.31902 -330.31902 223.79711 36.596475 38.74226 596.05258 -330.31902 0 1322100 -330.32176 -330.32176 -1.5961288 5.4418827 -4.0183427 -6.2119262 -330.32176 0 1322200 -330.32179 -330.32179 -0.67522296 -0.43949735 -0.68582777 -0.90034377 -330.32179 0 1322300 -330.32179 -330.32179 -0.18219009 -0.56034306 -0.15304155 0.16681434 -330.32179 0 1322400 -330.32179 -330.32179 -0.34649208 -0.29031861 1.024581 -1.7737386 -330.32179 0 1322500 -330.32179 -330.32179 0.35248129 0.48982287 0.26351434 0.30410667 -330.32179 0 1322600 -330.32179 -330.32179 0.047020871 0.18275797 0.12037256 -0.16206793 -330.32179 0 1322700 -330.32179 -330.32179 0.15870715 0.23653896 0.018787162 0.22079532 -330.32179 0 1322800 -330.32179 -330.32179 -0.039340266 -0.071763715 0.031172274 -0.077429356 -330.32179 0 1322900 -330.32179 -330.32179 0.00021784539 0.0088080972 -0.07379117 0.065636609 -330.32179 0 1323000 -330.32179 -330.32179 0.013840648 0.013992244 0.022405359 0.005124342 -330.32179 0 1323100 -330.32179 -330.32179 -0.00033003161 0.01423101 0.0018065509 -0.017027656 -330.32179 0 1323200 -330.32179 -330.32179 4.6041704e-07 -1.1020166e-05 -1.0938476e-05 2.3339894e-05 -330.32179 0 1323300 -330.32179 -330.32179 -5.4902286e-09 5.5583805e-09 -3.6239541e-08 1.4210474e-08 -330.32179 0 1323333 -330.32179 -330.32179 1.2323835e-10 -7.1223879e-10 3.1404371e-09 -2.0584832e-09 -330.32179 0 Loop time of 1.06735 on 1 procs for 1299 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.31901958 -330.321794272 -330.321794272 Force two-norm initial, final = 0.771479 9.6339e-12 Force max component initial, final = 0.738349 3.89083e-12 Final line search alpha, max atom move = 1 3.89083e-12 Iterations, force evaluations = 1299 2598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89664 | 0.89664 | 0.89664 | 0.0 | 84.01 Neigh | 0.030125 | 0.030125 | 0.030125 | 0.0 | 2.82 Comm | 0.032832 | 0.032832 | 0.032832 | 0.0 | 3.08 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.02 Modify | 0.0013583 | 0.0013583 | 0.0013583 | 0.0 | 0.13 Other | | 0.1062 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 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 : 1323333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1323333 -330.26883 -330.26883 301.19488 -9.1584668 61.286432 851.45668 -330.26883 0 1323400 -330.27397 -330.27397 -1.9926909 2.6914477 -11.548828 2.8793077 -330.27397 0 1323500 -330.27404 -330.27404 -2.7997268 -1.7769879 -3.8911014 -2.7310912 -330.27404 0 1323600 -330.27404 -330.27404 0.26567486 0.012750258 1.5368021 -0.75252779 -330.27404 0 1323700 -330.27405 -330.27405 -0.012905042 0.025912976 -0.02582584 -0.038802262 -330.27405 0 1323800 -330.27405 -330.27405 -0.0022097869 -0.0027632557 -3.916079e-05 -0.003826944 -330.27405 0 1323900 -330.27405 -330.27405 -0.014676355 -0.01942307 -0.018501812 -0.0061041818 -330.27405 0 1324000 -330.27405 -330.27405 -0.00066408854 -0.0026875095 0.0022151514 -0.0015199076 -330.27405 0 1324100 -330.27405 -330.27405 -3.1513191e-06 6.0046346e-06 -1.4406761e-05 -1.0518313e-06 -330.27405 0 1324191 -330.27405 -330.27405 8.8164344e-08 9.0033909e-08 5.6832331e-08 1.1762679e-07 -330.27405 0 Loop time of 0.712072 on 1 procs for 858 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.268826662 -330.274045179 -330.274045179 Force two-norm initial, final = 1.10038 2.71611e-10 Force max component initial, final = 1.0549 1.45702e-10 Final line search alpha, max atom move = 1 1.45702e-10 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58967 | 0.58967 | 0.58967 | 0.0 | 82.81 Neigh | 0.028688 | 0.028688 | 0.028688 | 0.0 | 4.03 Comm | 0.022335 | 0.022335 | 0.022335 | 0.0 | 3.14 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.03 Modify | 0.0008657 | 0.0008657 | 0.0008657 | 0.0 | 0.12 Other | | 0.07033 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 80 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1324191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1324191 -330.20679 -330.20679 329.01671 -56.306581 75.213049 968.14365 -330.20679 0 1324200 -330.2119 -330.2119 -232.14958 -698.83116 -49.936455 52.318871 -330.2119 0 1324300 -330.21323 -330.21323 1.3088596 5.3664575 -2.7056028 1.2657241 -330.21323 0 1324400 -330.21325 -330.21325 -0.30977315 -1.2428528 0.33557225 -0.022038915 -330.21325 0 1324500 -330.21325 -330.21325 0.10272148 0.57945674 -0.4724707 0.2011784 -330.21325 0 1324600 -330.21325 -330.21325 0.0077439492 -0.054476173 0.043814285 0.033893737 -330.21325 0 1324700 -330.21325 -330.21325 5.8283623e-06 5.3829187e-05 -1.7140857e-05 -1.9203242e-05 -330.21325 0 1324800 -330.21325 -330.21325 -1.2851929e-06 -1.052435e-06 -7.3477434e-07 -2.0683694e-06 -330.21325 0 1324900 -330.21325 -330.21325 2.442168e-09 1.3235494e-08 -2.5713322e-08 1.9804332e-08 -330.21325 0 1324928 -330.21325 -330.21325 3.2479511e-10 -1.8191607e-08 -8.2101027e-09 2.7376095e-08 -330.21325 0 Loop time of 0.617614 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 = -330.206790689 -330.213251801 -330.213251801 Force two-norm initial, final = 1.25344 4.32615e-11 Force max component initial, final = 1.19972 3.39166e-11 Final line search alpha, max atom move = 1 3.39166e-11 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49807 | 0.49807 | 0.49807 | 0.0 | 80.64 Neigh | 0.040447 | 0.040447 | 0.040447 | 0.0 | 6.55 Comm | 0.019852 | 0.019852 | 0.019852 | 0.0 | 3.21 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00067544 | 0.00067544 | 0.00067544 | 0.0 | 0.11 Other | | 0.05843 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 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 : 1324928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1324928 -330.13958 -330.13958 333.63781 -85.149806 84.259792 1001.8034 -330.13958 0 1325000 -330.14617 -330.14617 10.081488 20.927423 26.099007 -16.781966 -330.14617 0 1325100 -330.14626 -330.14626 -0.085926042 2.2158881 -0.053425777 -2.4202404 -330.14626 0 1325200 -330.14626 -330.14626 -0.32116664 -0.35031356 0.0039334746 -0.61711983 -330.14626 0 1325300 -330.14627 -330.14627 0.016665309 0.023488125 -0.025139698 0.0516475 -330.14627 0 1325400 -330.14627 -330.14627 0.0099983822 0.030393006 0.019880518 -0.020278378 -330.14627 0 1325500 -330.14627 -330.14627 9.1792481e-05 4.1560777e-05 5.339695e-05 0.00018041972 -330.14627 0 1325600 -330.14627 -330.14627 -1.2272983e-07 -4.4710307e-07 -9.7814626e-07 1.0570598e-06 -330.14627 0 1325700 -330.14627 -330.14627 1.5307495e-07 1.6336415e-07 1.6458988e-07 1.3127081e-07 -330.14627 0 1325733 -330.14627 -330.14627 5.6649026e-09 -2.1936226e-09 -1.5764869e-08 3.4953199e-08 -330.14627 0 Loop time of 0.669255 on 1 procs for 805 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.139584435 -330.146265432 -330.146265432 Force two-norm initial, final = 1.29929 5.67918e-11 Force max component initial, final = 1.24171 4.33142e-11 Final line search alpha, max atom move = 1 4.33142e-11 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54759 | 0.54759 | 0.54759 | 0.0 | 81.82 Neigh | 0.034789 | 0.034789 | 0.034789 | 0.0 | 5.20 Comm | 0.021438 | 0.021438 | 0.021438 | 0.0 | 3.20 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00080371 | 0.00080371 | 0.00080371 | 0.0 | 0.12 Other | | 0.06449 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14733 ave 14733 max 14733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14733 Ave neighs/atom = 127.009 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 : 1325733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1325733 -330.07266 -330.07266 325.62813 -91.043501 89.502995 978.4249 -330.07266 0 1325800 -330.07875 -330.07875 -0.015342047 -4.7731655 15.031166 -10.304027 -330.07875 0 1325900 -330.07884 -330.07884 -0.30688296 0.22142904 -0.46285409 -0.67922383 -330.07884 0 1326000 -330.07884 -330.07884 -0.38307922 -0.11553022 -0.94575139 -0.087956058 -330.07884 0 1326100 -330.07884 -330.07884 0.019020019 -0.156918 0.060117934 0.15386012 -330.07884 0 1326200 -330.07884 -330.07884 -0.022569788 -0.061021138 0.1605417 -0.16722992 -330.07884 0 1326300 -330.07884 -330.07884 -0.00100169 -0.00061064418 0.00044655219 -0.002840978 -330.07884 0 1326372 -330.07884 -330.07884 0.0039193185 0.0054879075 0.0016925782 0.0045774696 -330.07884 0 Loop time of 0.532742 on 1 procs for 639 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.07266152 -330.078841926 -330.078841926 Force two-norm initial, final = 1.26959 9.21185e-06 Force max component initial, final = 1.21302 6.80693e-06 Final line search alpha, max atom move = 1 6.80693e-06 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42807 | 0.42807 | 0.42807 | 0.0 | 80.35 Neigh | 0.035834 | 0.035834 | 0.035834 | 0.0 | 6.73 Comm | 0.01737 | 0.01737 | 0.01737 | 0.0 | 3.26 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00068665 | 0.00068665 | 0.00068665 | 0.0 | 0.13 Other | | 0.05066 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14717 ave 14717 max 14717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14717 Ave neighs/atom = 126.871 Neighbor list builds = 94 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1326372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1326372 -330.01029 -330.01029 308.79567 -76.993614 91.369017 912.01162 -330.01029 0 1326400 -330.0153 -330.0153 44.248224 47.077339 48.782276 36.885057 -330.0153 0 1326500 -330.01552 -330.01552 -0.67051286 0.70611674 -1.0281715 -1.6894839 -330.01552 0 1326600 -330.01552 -330.01552 0.19009846 1.84233 -0.64729732 -0.62473733 -330.01552 0 1326700 -330.01553 -330.01553 -0.49360264 -1.4135147 -1.0601273 0.99283416 -330.01553 0 1326800 -330.01553 -330.01553 -0.013805135 -0.040674408 -0.019144693 0.018403697 -330.01553 0 1326801 -330.01553 -330.01553 0.060211902 0.026160064 0.050498433 0.10397721 -330.01553 0 Loop time of 0.378287 on 1 procs for 429 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.010290248 -330.015525346 -330.015525346 Force two-norm initial, final = 1.1825 0.000147508 Force max component initial, final = 1.13095 0.000128919 Final line search alpha, max atom move = 1 0.000128919 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2927 | 0.2927 | 0.2927 | 0.0 | 77.37 Neigh | 0.037749 | 0.037749 | 0.037749 | 0.0 | 9.98 Comm | 0.012604 | 0.012604 | 0.012604 | 0.0 | 3.33 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.00038862 | 0.00038862 | 0.00038862 | 0.0 | 0.10 Other | | 0.03476 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14713 ave 14713 max 14713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14713 Ave neighs/atom = 126.836 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 : 1326801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1326801 -329.95551 -329.95551 279.83833 -58.105756 87.526734 810.09401 -329.95551 0 1326900 -329.95955 -329.95955 3.0003589 4.4775129 4.4872497 0.036314208 -329.95955 0 1327000 -329.95956 -329.95956 0.4086646 1.1172489 0.35086841 -0.24212345 -329.95956 0 1327100 -329.95956 -329.95956 0.17113553 0.19031931 0.19309798 0.12998931 -329.95956 0 1327200 -329.95956 -329.95956 -0.2234741 -0.75018079 0.15428243 -0.074523935 -329.95956 0 1327300 -329.95956 -329.95956 -0.04782841 -0.12985156 -0.0042837868 -0.0093498822 -329.95956 0 1327400 -329.95956 -329.95956 -0.12575718 -0.2092165 -0.096580965 -0.071474073 -329.95956 0 1327500 -329.95956 -329.95956 -0.017307927 -0.033533994 -0.0032061151 -0.015183671 -329.95956 0 1327600 -329.95956 -329.95956 -2.1221156e-05 5.9750014e-06 -6.5566765e-05 -4.0717056e-06 -329.95956 0 1327700 -329.95956 -329.95956 1.328893e-05 1.2722388e-05 1.5328461e-05 1.181594e-05 -329.95956 0 1327732 -329.95956 -329.95956 -4.6801536e-06 -8.9677962e-06 -1.6625238e-06 -3.4101408e-06 -329.95956 0 Loop time of 0.772134 on 1 procs for 931 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.955507309 -329.959556089 -329.959556089 Force two-norm initial, final = 1.04931 1.37593e-08 Force max component initial, final = 1.00481 1.11273e-08 Final line search alpha, max atom move = 1 1.11273e-08 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64166 | 0.64166 | 0.64166 | 0.0 | 83.10 Neigh | 0.02796 | 0.02796 | 0.02796 | 0.0 | 3.62 Comm | 0.024079 | 0.024079 | 0.024079 | 0.0 | 3.12 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.02 Modify | 0.00095224 | 0.00095224 | 0.00095224 | 0.0 | 0.12 Other | | 0.07732 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 Neighbor list builds = 69 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1327732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1327732 -329.90992 -329.90992 235.63311 -48.048689 75.567195 679.38083 -329.90992 0 1327800 -329.9127 -329.9127 5.9311374 21.631681 -5.4499076 1.6116389 -329.9127 0 1327900 -329.91272 -329.91272 0.87328285 2.6303101 0.4960704 -0.5065319 -329.91272 0 1328000 -329.91272 -329.91272 1.0445898 1.1878052 -0.057685721 2.0036498 -329.91272 0 1328100 -329.91272 -329.91272 -0.034417858 -0.13043719 -0.076224101 0.10340771 -329.91272 0 1328200 -329.91272 -329.91272 0.058737321 -0.093169715 0.0073799411 0.26200174 -329.91272 0 1328300 -329.91272 -329.91272 0.016227216 -0.043697297 -0.035826156 0.1282051 -329.91272 0 1328400 -329.91272 -329.91272 0.030672807 0.11980831 -0.035547392 0.0077575058 -329.91272 0 1328500 -329.91272 -329.91272 0.00039076321 -0.004492737 0.0087956219 -0.0031305953 -329.91272 0 1328600 -329.91272 -329.91272 7.9513619e-05 1.3361211e-05 0.00023485644 -9.6767895e-06 -329.91272 0 1328700 -329.91272 -329.91272 9.8268076e-09 -9.9636049e-08 -4.9611257e-08 1.7872773e-07 -329.91272 0 1328770 -329.91272 -329.91272 2.1306783e-08 5.2177619e-08 9.0986224e-09 2.644109e-09 -329.91272 0 Loop time of 0.873191 on 1 procs for 1038 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.909915248 -329.912720667 -329.912720667 Force two-norm initial, final = 0.879505 6.5954e-11 Force max component initial, final = 0.842863 6.47527e-11 Final line search alpha, max atom move = 1 6.47527e-11 Iterations, force evaluations = 1038 2076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72038 | 0.72038 | 0.72038 | 0.0 | 82.50 Neigh | 0.036303 | 0.036303 | 0.036303 | 0.0 | 4.16 Comm | 0.027774 | 0.027774 | 0.027774 | 0.0 | 3.18 Output | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 0.02 Modify | 0.0010242 | 0.0010242 | 0.0010242 | 0.0 | 0.12 Other | | 0.08751 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 Neighbor list builds = 83 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1328770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1328770 -329.87406 -329.87406 184.68881 -36.793774 58.482748 532.37746 -329.87406 0 1328800 -329.87567 -329.87567 -26.382421 -41.286399 -3.0186411 -34.842222 -329.87567 0 1328900 -329.87576 -329.87576 4.0434868 -3.6292537 5.8604806 9.8992334 -329.87576 0 1329000 -329.87576 -329.87576 -0.15976499 -0.47947386 -0.27130004 0.27147893 -329.87576 0 1329100 -329.87576 -329.87576 0.26346221 -0.01648827 -0.055792335 0.86266722 -329.87576 0 1329151 -329.87576 -329.87576 0.059710122 0.086484761 0.044936563 0.047709043 -329.87576 0 Loop time of 0.319519 on 1 procs for 381 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.874058901 -329.875762424 -329.875762424 Force two-norm initial, final = 0.688463 0.000153933 Force max component initial, final = 0.660614 0.000107342 Final line search alpha, max atom move = 1 0.000107342 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2503 | 0.2503 | 0.2503 | 0.0 | 78.34 Neigh | 0.028454 | 0.028454 | 0.028454 | 0.0 | 8.91 Comm | 0.010767 | 0.010767 | 0.010767 | 0.0 | 3.37 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.02 Modify | 0.00037622 | 0.00037622 | 0.00037622 | 0.0 | 0.12 Other | | 0.02955 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 Neighbor list builds = 82 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1329151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1329151 -329.8484 -329.8484 135.77949 -12.467441 40.676823 379.12909 -329.8484 0 1329200 -329.84922 -329.84922 6.0241298 -4.2178146 12.02275 10.267454 -329.84922 0 1329300 -329.84926 -329.84926 3.1782632 2.4561912 2.1125807 4.9660179 -329.84926 0 1329400 -329.84926 -329.84926 0.27440366 -0.32006438 0.73109762 0.41217774 -329.84926 0 1329500 -329.84926 -329.84926 0.0458354 -0.021965769 -0.034486971 0.19395894 -329.84926 0 1329600 -329.84926 -329.84926 -0.0047590227 -0.0036823467 -0.0065138461 -0.0040808754 -329.84926 0 1329633 -329.84926 -329.84926 0.010960516 0.032040872 -0.0080881904 0.0089288679 -329.84926 0 Loop time of 0.425204 on 1 procs for 482 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.848402668 -329.8492602 -329.8492602 Force two-norm initial, final = 0.488913 4.27414e-05 Force max component initial, final = 0.470526 3.9771e-05 Final line search alpha, max atom move = 1 3.9771e-05 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32788 | 0.32788 | 0.32788 | 0.0 | 77.11 Neigh | 0.042284 | 0.042284 | 0.042284 | 0.0 | 9.94 Comm | 0.014585 | 0.014585 | 0.014585 | 0.0 | 3.43 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00049734 | 0.00049734 | 0.00049734 | 0.0 | 0.12 Other | | 0.03987 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 Neighbor list builds = 104 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1329633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1329633 -329.83371 -329.83371 83.892973 8.8017564 23.381433 219.49573 -329.83371 0 1329700 -329.834 -329.834 -2.7966778 -1.6081746 -3.5402722 -3.2415867 -329.834 0 1329800 -329.834 -329.834 1.5145589 0.33029861 2.8388717 1.3745063 -329.834 0 1329900 -329.834 -329.834 0.30786846 0.67097404 0.048943 0.20368833 -329.834 0 1330000 -329.834 -329.834 0.023130258 0.11985562 -0.04799612 -0.0024687229 -329.834 0 1330100 -329.834 -329.834 0.00037767342 0.0027407166 -0.00040584389 -0.0012018524 -329.834 0 1330200 -329.834 -329.834 3.6118285e-05 -9.8520777e-05 -3.7076076e-05 0.00024395171 -329.834 0 1330300 -329.834 -329.834 -1.4297378e-05 -1.5214172e-05 -1.4009011e-05 -1.3668952e-05 -329.834 0 1330400 -329.834 -329.834 1.7994985e-07 1.5505943e-07 2.1628072e-07 1.6850941e-07 -329.834 0 1330493 -329.834 -329.834 -6.0049932e-09 -2.4490593e-08 5.7234764e-09 7.5213693e-10 -329.834 0 Loop time of 0.640672 on 1 procs for 860 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 = -329.833710348 -329.833999151 -329.833999151 Force two-norm initial, final = 0.282884 3.34292e-11 Force max component initial, final = 0.272442 3.04005e-11 Final line search alpha, max atom move = 1 3.04005e-11 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54371 | 0.54371 | 0.54371 | 0.0 | 84.87 Neigh | 0.012414 | 0.012414 | 0.012414 | 0.0 | 1.94 Comm | 0.019798 | 0.019798 | 0.019798 | 0.0 | 3.09 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.02 Modify | 0.00082207 | 0.00082207 | 0.00082207 | 0.0 | 0.13 Other | | 0.06378 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 1330493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1330493 -329.83056 -329.83056 20.908033 4.893122 6.2242843 51.606692 -329.83056 0 1330500 -329.83057 -329.83057 3.4605834 6.1237826 5.6055481 -1.3475804 -329.83057 0 1330600 -329.83059 -329.83059 -0.47668618 -0.59854301 -0.71249855 -0.11901697 -329.83059 0 1330700 -329.83059 -329.83059 -0.075242231 -0.094195993 -0.13100555 -0.00052515585 -329.83059 0 1330800 -329.83059 -329.83059 -0.099899427 -0.037135822 -0.082205876 -0.18035658 -329.83059 0 1330900 -329.83059 -329.83059 0.040310762 0.036124201 0.042456718 0.042351365 -329.83059 0 1331000 -329.83059 -329.83059 -0.029580248 -0.030243895 -0.028896541 -0.029600309 -329.83059 0 1331100 -329.83059 -329.83059 0.00011160413 0.0006684196 0.00022369797 -0.00055730518 -329.83059 0 1331145 -329.83059 -329.83059 -2.8067706e-05 -4.5957512e-05 2.6927547e-05 -6.5173154e-05 -329.83059 0 Loop time of 0.545615 on 1 procs for 652 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.830559436 -329.830585685 -329.830585685 Force two-norm initial, final = 0.0678928 2.8589e-07 Force max component initial, final = 0.0640599 8.08998e-08 Final line search alpha, max atom move = 1 8.08998e-08 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46208 | 0.46208 | 0.46208 | 0.0 | 84.69 Neigh | 0.0097809 | 0.0097809 | 0.0097809 | 0.0 | 1.79 Comm | 0.016852 | 0.016852 | 0.016852 | 0.0 | 3.09 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.02 Modify | 0.00066566 | 0.00066566 | 0.00066566 | 0.0 | 0.12 Other | | 0.05611 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 22 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1331145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1331145 -329.83896 -329.83896 -44.83845 -7.8661268 -10.920166 -115.72906 -329.83896 0 1331200 -329.83907 -329.83907 -3.5933681 -3.3554631 -7.6385123 0.21387101 -329.83907 0 1331300 -329.83907 -329.83907 0.0037118074 0.13044812 0.19138968 -0.31070237 -329.83907 0 1331400 -329.83907 -329.83907 0.25328071 0.33509721 0.14953462 0.27521031 -329.83907 0 1331500 -329.83907 -329.83907 0.025666845 0.041977952 0.047861452 -0.012838868 -329.83907 0 1331600 -329.83907 -329.83907 -0.00014100986 0.0040513155 -0.0063341083 0.0018597632 -329.83907 0 1331661 -329.83907 -329.83907 2.2533367e-05 6.561181e-05 7.2643205e-07 1.2618584e-06 -329.83907 0 Loop time of 0.450233 on 1 procs for 516 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.838958011 -329.839069103 -329.839069103 Force two-norm initial, final = 0.151327 8.84119e-08 Force max component initial, final = 0.143658 8.14432e-08 Final line search alpha, max atom move = 1 8.14432e-08 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37117 | 0.37117 | 0.37117 | 0.0 | 82.44 Neigh | 0.018476 | 0.018476 | 0.018476 | 0.0 | 4.10 Comm | 0.01438 | 0.01438 | 0.01438 | 0.0 | 3.19 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00053 | 0.00053 | 0.00053 | 0.0 | 0.12 Other | | 0.04559 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1331661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1331661 -329.8584 -329.8584 -99.401778 0.99851247 -27.703156 -271.50069 -329.8584 0 1331700 -329.85889 -329.85889 1.3018694 -15.181637 21.999526 -2.912281 -329.85889 0 1331800 -329.85891 -329.85891 0.36354801 -0.29370912 1.7386714 -0.3543183 -329.85891 0 1331900 -329.85891 -329.85891 -0.036292529 -0.010253411 -0.077475206 -0.021148969 -329.85891 0 1332000 -329.85891 -329.85891 0.0028477298 -0.0049248308 0.023173417 -0.0097053969 -329.85891 0 1332100 -329.85891 -329.85891 -0.0049455982 -0.0066197815 -0.0024713875 -0.0057456256 -329.85891 0 1332200 -329.85891 -329.85891 -5.5341298e-09 8.1567663e-07 -4.2717284e-07 -4.0510618e-07 -329.85891 0 1332262 -329.85891 -329.85891 -9.0789889e-07 -5.9834179e-07 -1.2104506e-06 -9.1490424e-07 -329.85891 0 Loop time of 0.519534 on 1 procs for 601 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.858401515 -329.858914588 -329.858914588 Force two-norm initial, final = 0.351458 2.02671e-09 Force max component initial, final = 0.337009 1.50237e-09 Final line search alpha, max atom move = 1 1.50237e-09 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43028 | 0.43028 | 0.43028 | 0.0 | 82.82 Neigh | 0.018931 | 0.018931 | 0.018931 | 0.0 | 3.64 Comm | 0.016499 | 0.016499 | 0.016499 | 0.0 | 3.18 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00067687 | 0.00067687 | 0.00067687 | 0.0 | 0.13 Other | | 0.05303 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 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 : 1332262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1332262 -329.88812 -329.88812 -146.42275 22.725362 -44.698343 -417.29528 -329.88812 0 1332300 -329.88926 -329.88926 9.6597795 -19.752326 17.813265 30.9184 -329.88926 0 1332400 -329.88931 -329.88931 -0.47716886 -0.58066807 0.95124027 -1.8020788 -329.88931 0 1332500 -329.88931 -329.88931 0.24656422 0.038664182 0.25602203 0.44500644 -329.88931 0 1332600 -329.88931 -329.88931 -0.13091182 -0.11393154 -0.057552746 -0.22125116 -329.88931 0 1332700 -329.88931 -329.88931 0.024202157 0.034764535 0.040103954 -0.0022620196 -329.88931 0 1332800 -329.88931 -329.88931 -0.00011251582 -0.00012861128 2.5793571e-05 -0.00023472976 -329.88931 0 1332900 -329.88931 -329.88931 5.2296807e-07 4.8167736e-06 -4.9012876e-06 1.6534182e-06 -329.88931 0 1332917 -329.88931 -329.88931 -2.3888939e-05 -1.2759158e-05 -3.4268812e-05 -2.4638847e-05 -329.88931 0 Loop time of 0.499168 on 1 procs for 655 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.888118791 -329.88930581 -329.88930581 Force two-norm initial, final = 0.540183 5.63339e-08 Force max component initial, final = 0.517936 4.25282e-08 Final line search alpha, max atom move = 1 4.25282e-08 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41854 | 0.41854 | 0.41854 | 0.0 | 83.85 Neigh | 0.015563 | 0.015563 | 0.015563 | 0.0 | 3.12 Comm | 0.015576 | 0.015576 | 0.015576 | 0.0 | 3.12 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.03 Modify | 0.00061584 | 0.00061584 | 0.00061584 | 0.0 | 0.12 Other | | 0.04874 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 42 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1332917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1332917 -329.92757 -329.92757 -195.81919 33.233422 -61.680438 -559.01056 -329.92757 0 1333000 -329.92969 -329.92969 -1.1135728 -6.1043477 -3.4087575 6.1723866 -329.92969 0 1333100 -329.92971 -329.92971 -0.60338179 -1.2953819 0.42134971 -0.93611315 -329.92971 0 1333200 -329.92971 -329.92971 -0.69474121 -1.9295853 0.33952165 -0.49416002 -329.92971 0 1333300 -329.92971 -329.92971 -0.55502869 -0.18973812 -0.49531591 -0.98003205 -329.92971 0 1333400 -329.92971 -329.92971 -0.0018486647 -0.013228055 -0.06252198 0.070204041 -329.92971 0 1333500 -329.92971 -329.92971 0.0057866669 0.0048060044 0.0062798252 0.0062741711 -329.92971 0 1333600 -329.92971 -329.92971 -7.6156536e-05 0.00019044754 0.0001635861 -0.00058250325 -329.92971 0 1333696 -329.92971 -329.92971 3.3324933e-07 1.5976184e-06 -9.6667424e-07 3.6880381e-07 -329.92971 0 Loop time of 0.645264 on 1 procs for 779 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -329.927572459 -329.929707153 -329.929707153 Force two-norm initial, final = 0.723302 4.34919e-09 Force max component initial, final = 0.693738 1.98215e-09 Final line search alpha, max atom move = 0.5 9.91077e-10 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52559 | 0.52559 | 0.52559 | 0.0 | 81.45 Neigh | 0.034016 | 0.034016 | 0.034016 | 0.0 | 5.27 Comm | 0.021263 | 0.021263 | 0.021263 | 0.0 | 3.30 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.0007751 | 0.0007751 | 0.0007751 | 0.0 | 0.12 Other | | 0.0635 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 1333696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1333696 -329.9766 -329.9766 -244.95084 33.582999 -75.568048 -692.86747 -329.9766 0 1333700 -329.97765 -329.97765 -564.22815 -1014.8924 -581.79622 -95.995865 -329.97765 0 1333800 -329.9799 -329.9799 9.9552595 16.040657 -1.5791679 15.404289 -329.9799 0 1333900 -329.97991 -329.97991 2.5975222 3.3126903 0.95624538 3.5236308 -329.97991 0 1334000 -329.97991 -329.97991 1.9027719 -0.036425557 2.3583471 3.3863942 -329.97991 0 1334100 -329.97992 -329.97992 0.37549311 2.1055835 1.0254194 -2.0045236 -329.97992 0 1334200 -329.97992 -329.97992 -0.73611501 -1.1743359 -0.84472921 -0.18927995 -329.97992 0 1334300 -329.97992 -329.97992 -0.69269415 -0.9883811 -0.7297069 -0.35999446 -329.97992 0 1334400 -329.97992 -329.97992 0.42683708 0.33119862 0.37039095 0.57892165 -329.97992 0 1334500 -329.97992 -329.97992 -0.00056679528 -0.0006958659 -0.0023339379 0.0013294179 -329.97992 0 1334600 -329.97992 -329.97992 0.00014852642 0.001096795 0.00014288337 -0.00079409911 -329.97992 0 1334626 -329.97992 -329.97992 -0.0011383543 -0.00092918121 -0.001511671 -0.00097421074 -329.97992 0 Loop time of 0.736464 on 1 procs for 930 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.976601673 -329.979917358 -329.979917358 Force two-norm initial, final = 0.895229 2.5182e-06 Force max component initial, final = 0.859705 1.87528e-06 Final line search alpha, max atom move = 1 1.87528e-06 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61138 | 0.61138 | 0.61138 | 0.0 | 83.02 Neigh | 0.027278 | 0.027278 | 0.027278 | 0.0 | 3.70 Comm | 0.023388 | 0.023388 | 0.023388 | 0.0 | 3.18 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.03 Modify | 0.00089717 | 0.00089717 | 0.00089717 | 0.0 | 0.12 Other | | 0.07333 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 73 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1334626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1334626 -330.03469 -330.03469 -280.95567 42.736292 -81.953474 -803.64984 -330.03469 0 1334700 -330.0392 -330.0392 2.9790695 2.2581187 4.3618416 2.3172483 -330.0392 0 1334800 -330.03924 -330.03924 -1.3224241 -1.6637723 -0.77252125 -1.5309788 -330.03924 0 1334900 -330.03924 -330.03924 1.6297368 2.8763156 -1.0904856 3.1033804 -330.03924 0 1335000 -330.03924 -330.03924 -0.0022283161 0.010124409 -0.0053964269 -0.011412931 -330.03924 0 1335100 -330.03924 -330.03924 -0.0011169835 -0.00056699566 -0.00096175495 -0.0018222 -330.03924 0 1335200 -330.03924 -330.03924 -1.9473033e-08 7.2680592e-07 -9.6485352e-08 -6.8873967e-07 -330.03924 0 1335300 -330.03924 -330.03924 2.7105013e-08 4.1123327e-08 3.3145385e-08 7.0463266e-09 -330.03924 0 1335380 -330.03924 -330.03924 2.3777247e-09 3.4609043e-09 4.6693768e-09 -9.9710709e-10 -330.03924 0 Loop time of 0.645699 on 1 procs for 754 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.034690612 -330.039240378 -330.039240378 Force two-norm initial, final = 1.03751 9.1511e-12 Force max component initial, final = 0.996944 5.79108e-12 Final line search alpha, max atom move = 1 5.79108e-12 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5269 | 0.5269 | 0.5269 | 0.0 | 81.60 Neigh | 0.032197 | 0.032197 | 0.032197 | 0.0 | 4.99 Comm | 0.020926 | 0.020926 | 0.020926 | 0.0 | 3.24 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00078797 | 0.00078797 | 0.00078797 | 0.0 | 0.12 Other | | 0.06473 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3544 ave 3544 max 3544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 81 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1335380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1335380 -330.09996 -330.09996 -297.66942 61.894443 -80.791085 -874.11163 -330.09996 0 1335400 -330.10497 -330.10497 20.172206 67.916291 71.424204 -78.823877 -330.10497 0 1335500 -330.1055 -330.1055 26.304262 40.648769 10.184804 28.079212 -330.1055 0 1335600 -330.10553 -330.10553 -3.2122039 -5.2906312 1.0446426 -5.3906231 -330.10553 0 1335700 -330.10553 -330.10553 0.47419516 0.95436524 0.1259963 0.34222394 -330.10553 0 1335800 -330.10553 -330.10553 -0.28885163 -0.20467436 -0.51097944 -0.15090109 -330.10553 0 1335900 -330.10553 -330.10553 -0.081125412 -0.04165156 -0.11864528 -0.083079395 -330.10553 0 1336000 -330.10553 -330.10553 -0.17369735 -0.081117352 -0.30003229 -0.13994242 -330.10553 0 1336100 -330.10553 -330.10553 5.9113716e-05 -0.00024716082 -0.00010188992 0.00052639189 -330.10553 0 1336200 -330.10553 -330.10553 -2.6946435e-06 -3.9718578e-06 -9.6143992e-07 -3.1506328e-06 -330.10553 0 1336300 -330.10553 -330.10553 -2.8994955e-08 -6.8503613e-07 1.1731633e-07 4.8073493e-07 -330.10553 0 1336350 -330.10553 -330.10553 -1.1182557e-09 1.2368469e-09 1.0143344e-09 -5.6059483e-09 -330.10553 0 Loop time of 0.829819 on 1 procs for 970 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.09995676 -330.10552789 -330.10552789 Force two-norm initial, final = 1.12903 1.86489e-11 Force max component initial, final = 1.08408 6.95382e-12 Final line search alpha, max atom move = 1 6.95382e-12 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67667 | 0.67667 | 0.67667 | 0.0 | 81.54 Neigh | 0.041076 | 0.041076 | 0.041076 | 0.0 | 4.95 Comm | 0.027074 | 0.027074 | 0.027074 | 0.0 | 3.26 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.02 Modify | 0.00098515 | 0.00098515 | 0.00098515 | 0.0 | 0.12 Other | | 0.08381 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14722 ave 14722 max 14722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14722 Ave neighs/atom = 126.914 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 : 1336350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1336350 -330.16873 -330.16873 -297.88483 74.887204 -75.78364 -892.75805 -330.16873 0 1336400 -330.1747 -330.1747 14.708276 -0.65767678 43.82477 0.95773502 -330.1747 0 1336500 -330.17486 -330.17486 -1.9061106 -4.2795893 -3.207813 1.7690704 -330.17486 0 1336600 -330.17486 -330.17486 -0.25350595 -0.016887732 -0.32620028 -0.41742984 -330.17486 0 1336700 -330.17486 -330.17486 -0.11082511 -0.13523436 0.048034215 -0.24527518 -330.17486 0 1336800 -330.17486 -330.17486 -0.016666747 -0.0097832628 -0.024602117 -0.015614862 -330.17486 0 1336900 -330.17486 -330.17486 -0.0022554583 0.0008923652 -0.0059998937 -0.0016588466 -330.17486 0 1337000 -330.17486 -330.17486 -0.0058177203 0.0038825237 -0.011446538 -0.0098891471 -330.17486 0 1337100 -330.17486 -330.17486 -2.2780064e-08 1.1835253e-06 5.0400921e-06 -6.2919575e-06 -330.17486 0 1337143 -330.17486 -330.17486 -9.6009795e-07 -1.5219622e-06 -1.5969509e-06 2.3861928e-07 -330.17486 0 Loop time of 0.654608 on 1 procs for 793 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.168726071 -330.174859117 -330.174859117 Force two-norm initial, final = 1.15481 2.79578e-09 Force max component initial, final = 1.10692 1.9796e-09 Final line search alpha, max atom move = 1 1.9796e-09 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53848 | 0.53848 | 0.53848 | 0.0 | 82.26 Neigh | 0.028625 | 0.028625 | 0.028625 | 0.0 | 4.37 Comm | 0.020957 | 0.020957 | 0.020957 | 0.0 | 3.20 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.00077534 | 0.00077534 | 0.00077534 | 0.0 | 0.12 Other | | 0.06562 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 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 : 1337143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1337143 -330.23563 -330.23563 -283.61481 71.487079 -68.836896 -853.4946 -330.23563 0 1337200 -330.24153 -330.24153 -16.939589 -17.585757 -7.1109942 -26.122017 -330.24153 0 1337300 -330.24165 -330.24165 -0.51098933 -0.91775589 -0.70315297 0.087940862 -330.24165 0 1337400 -330.24165 -330.24165 0.21208664 0.3978899 0.43788591 -0.19951588 -330.24165 0 1337500 -330.24165 -330.24165 0.11315232 0.12049275 0.090470264 0.12849396 -330.24165 0 1337600 -330.24165 -330.24165 0.004801042 0.0027575579 0.0024699688 0.0091755994 -330.24165 0 1337700 -330.24165 -330.24165 0.013945316 0.068704414 -0.046922428 0.020053962 -330.24165 0 1337800 -330.24165 -330.24165 0.0086568705 0.022008762 -0.012594689 0.016556539 -330.24165 0 1337900 -330.24165 -330.24165 -0.0052344104 0.019974945 0.031247538 -0.066925714 -330.24165 0 1338000 -330.24165 -330.24165 0.0011285005 0.002011736 0.00031871426 0.0010550513 -330.24165 0 1338100 -330.24165 -330.24165 -2.0712774e-06 -0.00020995861 -6.3593461e-05 0.00026733824 -330.24165 0 1338200 -330.24165 -330.24165 6.7205618e-05 6.7456827e-05 6.935656e-05 6.4803468e-05 -330.24165 0 1338284 -330.24165 -330.24165 6.3310259e-08 5.0046269e-08 7.1802467e-08 6.8082043e-08 -330.24165 0 Loop time of 0.97918 on 1 procs for 1141 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 = -330.235625136 -330.241652916 -330.241652916 Force two-norm initial, final = 1.10551 1.58858e-10 Force max component initial, final = 1.05797 8.89866e-11 Final line search alpha, max atom move = 1 8.89866e-11 Iterations, force evaluations = 1141 2282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80893 | 0.80893 | 0.80893 | 0.0 | 82.61 Neigh | 0.038075 | 0.038075 | 0.038075 | 0.0 | 3.89 Comm | 0.031394 | 0.031394 | 0.031394 | 0.0 | 3.21 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.02 Modify | 0.0011644 | 0.0011644 | 0.0011644 | 0.0 | 0.12 Other | | 0.0994 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 88 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1338284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1338284 -330.29385 -330.29385 -251.95368 51.216987 -59.597568 -747.48045 -330.29385 0 1338300 -330.29835 -330.29835 14.767955 3.8112138 9.054967 31.437683 -330.29835 0 1338400 -330.2989 -330.2989 -13.919163 -21.408178 -5.0384928 -15.310818 -330.2989 0 1338500 -330.29891 -330.29891 -1.3252411 -3.1059465 -0.47934666 -0.39043009 -330.29891 0 1338600 -330.29891 -330.29891 -0.71799729 -1.3758633 -0.6449408 -0.13318772 -330.29891 0 1338700 -330.29892 -330.29892 0.08510059 0.092878877 0.028787937 0.13363496 -330.29892 0 1338800 -330.29892 -330.29892 0.025608499 0.050220499 -0.03659759 0.06320259 -330.29892 0 1338900 -330.29892 -330.29892 0.0021816912 0.0044257861 0.0024922645 -0.00037297714 -330.29892 0 1339000 -330.29892 -330.29892 0.00035050549 0.00035230294 0.00034753807 0.00035167546 -330.29892 0 1339100 -330.29892 -330.29892 1.1592328e-08 4.5950197e-09 2.7208851e-08 2.9731136e-09 -330.29892 0 1339135 -330.29892 -330.29892 -2.3709781e-08 -4.2958502e-08 -1.6379656e-08 -1.1791186e-08 -330.29892 0 Loop time of 0.706628 on 1 procs for 851 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 = -330.293848302 -330.298916393 -330.298916393 Force two-norm initial, final = 0.968799 6.51194e-11 Force max component initial, final = 0.926336 5.32121e-11 Final line search alpha, max atom move = 1 5.32121e-11 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58078 | 0.58078 | 0.58078 | 0.0 | 82.19 Neigh | 0.028322 | 0.028322 | 0.028322 | 0.0 | 4.01 Comm | 0.02372 | 0.02372 | 0.02372 | 0.0 | 3.36 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.03 Modify | 0.00087452 | 0.00087452 | 0.00087452 | 0.0 | 0.12 Other | | 0.07276 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 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 : 1339135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1339135 -330.33579 -330.33579 -191.98022 21.562505 -46.218076 -551.28509 -330.33579 0 1339200 -330.33891 -330.33891 -4.4359306 -16.302703 5.17339 -2.178479 -330.33891 0 1339300 -330.33894 -330.33894 3.6451697 3.1147915 7.4632757 0.35744179 -330.33894 0 1339400 -330.33894 -330.33894 0.57299783 0.90253963 1.6235511 -0.80709721 -330.33894 0 1339500 -330.33894 -330.33894 -0.012732919 0.068964774 -0.076462022 -0.030701509 -330.33894 0 1339600 -330.33894 -330.33894 0.013888098 0.18872355 -0.16944339 0.022384138 -330.33894 0 1339700 -330.33894 -330.33894 0.022177735 0.010895965 0.025449531 0.030187709 -330.33894 0 1339800 -330.33894 -330.33894 0.010723266 0.013102107 0.0055103262 0.013557365 -330.33894 0 1339900 -330.33894 -330.33894 0.0011401876 0.0015843799 -0.00013935538 0.0019755384 -330.33894 0 1340000 -330.33894 -330.33894 1.9410133e-06 2.1884283e-06 1.88033e-06 1.7542817e-06 -330.33894 0 1340100 -330.33894 -330.33894 1.2169804e-08 2.5102679e-08 2.8580324e-08 -1.717359e-08 -330.33894 0 1340157 -330.33894 -330.33894 -5.6576761e-09 -6.7867176e-09 -5.1867414e-09 -4.9995693e-09 -330.33894 0 Loop time of 0.816753 on 1 procs for 1022 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.335792582 -330.33894078 -330.33894078 Force two-norm initial, final = 0.715185 1.46778e-11 Force max component initial, final = 0.683048 8.4056e-12 Final line search alpha, max atom move = 1 8.4056e-12 Iterations, force evaluations = 1022 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68602 | 0.68602 | 0.68602 | 0.0 | 83.99 Neigh | 0.020224 | 0.020224 | 0.020224 | 0.0 | 2.48 Comm | 0.02581 | 0.02581 | 0.02581 | 0.0 | 3.16 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.03 Modify | 0.0010307 | 0.0010307 | 0.0010307 | 0.0 | 0.13 Other | | 0.08345 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 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 : 1340157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1340157 -330.35467 -330.35467 -84.642623 1.868092 -23.991386 -231.80458 -330.35467 0 1340200 -330.35539 -330.35539 -15.94757 -41.461242 -0.23574586 -6.145723 -330.35539 0 1340300 -330.35543 -330.35543 8.9123894 10.09466 5.0935372 11.548971 -330.35543 0 1340400 -330.35543 -330.35543 0.3381739 0.40988612 0.076989319 0.52764626 -330.35543 0 1340500 -330.35543 -330.35543 -0.020786944 -0.022597082 0.035364231 -0.075127982 -330.35543 0 1340600 -330.35543 -330.35543 -0.0024159132 -0.0043472181 -0.0089828836 0.0060823622 -330.35543 0 1340700 -330.35543 -330.35543 1.5558505e-05 1.9833073e-05 6.3796836e-06 2.0462757e-05 -330.35543 0 1340790 -330.35543 -330.35543 -2.4030279e-08 1.3103371e-08 -5.5915334e-08 -2.9278875e-08 -330.35543 0 Loop time of 0.539437 on 1 procs for 633 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.354665922 -330.35543137 -330.35543137 Force two-norm initial, final = 0.304505 8.76039e-11 Force max component initial, final = 0.287157 6.9262e-11 Final line search alpha, max atom move = 1 6.9262e-11 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43031 | 0.43031 | 0.43031 | 0.0 | 79.77 Neigh | 0.037376 | 0.037376 | 0.037376 | 0.0 | 6.93 Comm | 0.018018 | 0.018018 | 0.018018 | 0.0 | 3.34 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00065947 | 0.00065947 | 0.00065947 | 0.0 | 0.12 Other | | 0.05296 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14762 ave 14762 max 14762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14762 Ave neighs/atom = 127.259 Neighbor list builds = 88 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1340790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1340790 -330.34574 -330.34574 101.69891 19.274595 17.197791 268.62435 -330.34574 0 1340800 -330.34639 -330.34639 12.00636 10.415726 96.929665 -71.326311 -330.34639 0 1340900 -330.3465 -330.3465 -0.8226127 3.8732677 -10.402104 4.0609984 -330.3465 0 1341000 -330.3465 -330.3465 -0.65643708 -0.98082672 0.24077343 -1.229258 -330.3465 0 1341100 -330.34651 -330.34651 -0.82667053 -0.85649032 -1.7966223 0.17310106 -330.34651 0 1341200 -330.34651 -330.34651 -0.14611225 -0.15151744 -0.14615623 -0.14066309 -330.34651 0 1341275 -330.34651 -330.34651 0.0068435903 0.004887186 0.022045183 -0.0064015979 -330.34651 0 Loop time of 0.44925 on 1 procs for 485 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.345744855 -330.346506333 -330.346506333 Force two-norm initial, final = 0.351252 3.79198e-05 Force max component initial, final = 0.332739 2.73093e-05 Final line search alpha, max atom move = 1 2.73093e-05 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35291 | 0.35291 | 0.35291 | 0.0 | 78.56 Neigh | 0.03569 | 0.03569 | 0.03569 | 0.0 | 7.94 Comm | 0.015396 | 0.015396 | 0.015396 | 0.0 | 3.43 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.03 Modify | 0.00053406 | 0.00053406 | 0.00053406 | 0.0 | 0.12 Other | | 0.0446 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 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 : 1341275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1341275 -330.31046 -330.31046 242.64129 4.0213782 54.327093 669.57541 -330.31046 0 1341300 -330.31367 -330.31367 10.459742 12.821499 8.1277242 10.430003 -330.31367 0 1341400 -330.31386 -330.31386 -0.21161842 3.4523218 -2.0719798 -2.0151973 -330.31386 0 1341500 -330.31386 -330.31386 0.59374999 0.71707527 0.016895821 1.0472789 -330.31386 0 1341600 -330.31386 -330.31386 0.024676406 0.0097730087 0.053390599 0.010865611 -330.31386 0 1341700 -330.31386 -330.31386 -5.8074208e-05 -4.1326011e-05 -7.3231438e-05 -5.9665175e-05 -330.31386 0 1341800 -330.31386 -330.31386 -2.9394073e-07 -2.9620525e-07 -2.5888105e-07 -3.267359e-07 -330.31386 0 1341830 -330.31386 -330.31386 -1.9837993e-08 -1.3564336e-08 -2.3236417e-08 -2.2713226e-08 -330.31386 0 Loop time of 0.462988 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 = -330.310461538 -330.313862449 -330.313862449 Force two-norm initial, final = 0.865987 5.00822e-11 Force max component initial, final = 0.829457 2.87895e-11 Final line search alpha, max atom move = 1 2.87895e-11 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38027 | 0.38027 | 0.38027 | 0.0 | 82.13 Neigh | 0.020594 | 0.020594 | 0.020594 | 0.0 | 4.45 Comm | 0.014719 | 0.014719 | 0.014719 | 0.0 | 3.18 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.02 Modify | 0.00058341 | 0.00058341 | 0.00058341 | 0.0 | 0.13 Other | | 0.04672 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1341830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1341830 -330.25787 -330.25787 301.40319 -40.776453 76.570783 868.41525 -330.25787 0 1341900 -330.26319 -330.26319 4.993032 -1.2832085 -25.007839 41.270144 -330.26319 0 1342000 -330.26325 -330.26325 0.60991495 2.2131578 -3.5434393 3.1600263 -330.26325 0 1342100 -330.26325 -330.26325 0.87375704 0.63259718 1.1476205 0.84105339 -330.26325 0 1342200 -330.26325 -330.26325 0.35885348 0.28789708 0.48005354 0.30860982 -330.26325 0 1342300 -330.26325 -330.26325 0.13730638 0.051957296 0.2194157 0.14054614 -330.26325 0 1342400 -330.26325 -330.26325 0.036242535 0.018009681 0.058806323 0.0319116 -330.26325 0 1342500 -330.26325 -330.26325 0.01269163 0.017593813 0.017219751 0.0032613247 -330.26325 0 1342600 -330.26325 -330.26325 -0.00014385393 0.00061583979 -0.0013047933 0.00025739175 -330.26325 0 1342700 -330.26325 -330.26325 -1.1327111e-06 -4.9635779e-06 -1.1087136e-05 1.2652581e-05 -330.26325 0 1342800 -330.26325 -330.26325 -6.0564103e-07 -1.4722726e-06 -1.1864973e-06 8.4184679e-07 -330.26325 0 1342900 -330.26325 -330.26325 1.7804319e-07 3.4181741e-07 -7.9800648e-08 2.7211282e-07 -330.26325 0 1342992 -330.26325 -330.26325 7.8907692e-09 1.0504795e-08 6.3649445e-09 6.8025685e-09 -330.26325 0 Loop time of 1.03489 on 1 procs for 1162 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.257871327 -330.263252216 -330.263252216 Force two-norm initial, final = 1.12491 2.04528e-11 Force max component initial, final = 1.07596 1.30213e-11 Final line search alpha, max atom move = 1 1.30213e-11 Iterations, force evaluations = 1162 2324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85194 | 0.85194 | 0.85194 | 0.0 | 82.32 Neigh | 0.041489 | 0.041489 | 0.041489 | 0.0 | 4.01 Comm | 0.033259 | 0.033259 | 0.033259 | 0.0 | 3.21 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.02 Modify | 0.0012639 | 0.0012639 | 0.0012639 | 0.0 | 0.12 Other | | 0.1067 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3565 ave 3565 max 3565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 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 : 1342992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1342992 -330.1956 -330.1956 322.23079 -77.646813 90.42286 953.91631 -330.1956 0 1343000 -330.20015 -330.20015 337.40506 142.6124 458.73065 410.87212 -330.20015 0 1343100 -330.20183 -330.20183 -0.90727618 -2.6785389 0.72213891 -0.7654285 -330.20183 0 1343200 -330.20184 -330.20184 -0.99730895 -4.4997205 1.524509 -0.016715293 -330.20184 0 1343300 -330.20184 -330.20184 -0.0094448997 0.55475871 -0.60608197 0.022988569 -330.20184 0 1343400 -330.20184 -330.20184 -0.0023565201 0.00082190197 -0.0090799308 0.0011884685 -330.20184 0 1343500 -330.20184 -330.20184 -0.00028821861 -0.00022633641 -0.00029877832 -0.0003395411 -330.20184 0 1343600 -330.20184 -330.20184 -1.4074482e-06 6.7456135e-06 -1.1536889e-05 5.6893118e-07 -330.20184 0 1343674 -330.20184 -330.20184 -6.6731918e-07 1.1099209e-05 -9.757541e-06 -3.343626e-06 -330.20184 0 Loop time of 0.565036 on 1 procs for 682 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.195597022 -330.201838062 -330.201838062 Force two-norm initial, final = 1.23859 1.89588e-08 Force max component initial, final = 1.18214 1.37615e-08 Final line search alpha, max atom move = 1 1.37615e-08 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4621 | 0.4621 | 0.4621 | 0.0 | 81.78 Neigh | 0.027468 | 0.027468 | 0.027468 | 0.0 | 4.86 Comm | 0.018267 | 0.018267 | 0.018267 | 0.0 | 3.23 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.03 Modify | 0.00068092 | 0.00068092 | 0.00068092 | 0.0 | 0.12 Other | | 0.05638 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3558 ave 3558 max 3558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14748 ave 14748 max 14748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14748 Ave neighs/atom = 127.138 Neighbor list builds = 69 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1343674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1343674 -330.12993 -330.12993 322.67827 -95.711089 97.58563 966.16026 -330.12993 0 1343700 -330.13575 -330.13575 34.865891 17.912606 63.934844 22.750221 -330.13575 0 1343800 -330.13612 -330.13612 7.2477539 1.1634241 9.6062847 10.973553 -330.13612 0 1343900 -330.13612 -330.13612 0.122159 0.085158939 -0.014866308 0.29618437 -330.13612 0 1344000 -330.13612 -330.13612 -0.21645224 -0.19691505 -0.33624085 -0.11620082 -330.13612 0 1344100 -330.13612 -330.13612 -0.00075721984 0.0013912375 0.001462996 -0.0051258931 -330.13612 0 1344132 -330.13612 -330.13612 -7.1336366e-06 -6.7726754e-06 -6.4411588e-06 -8.1870755e-06 -330.13612 0 Loop time of 0.421715 on 1 procs for 458 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 = -330.12993134 -330.136124861 -330.136124861 Force two-norm initial, final = 1.25628 1.96499e-08 Force max component initial, final = 1.19758 1.0146e-08 Final line search alpha, max atom move = 1 1.0146e-08 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32907 | 0.32907 | 0.32907 | 0.0 | 78.03 Neigh | 0.036905 | 0.036905 | 0.036905 | 0.0 | 8.75 Comm | 0.014165 | 0.014165 | 0.014165 | 0.0 | 3.36 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.03 Modify | 0.00047636 | 0.00047636 | 0.00047636 | 0.0 | 0.11 Other | | 0.04098 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3551 ave 3551 max 3551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 Neighbor list builds = 82 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1344132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1344132 -330.17913 -330.17913 -195.55452 -45.349209 -3.1870982 -538.12725 -330.17913 0 1344200 -330.1813 -330.1813 -8.3532717 7.4387684 -22.667769 -9.8308149 -330.1813 0 1344300 -330.18132 -330.18132 3.0993487 2.299901 2.5950693 4.4030758 -330.18132 0 1344400 -330.18132 -330.18132 -0.27602666 0.6589133 -1.4856632 -0.001330064 -330.18132 0 1344500 -330.18132 -330.18132 -0.91974148 -0.63666812 -0.58513729 -1.537419 -330.18132 0 1344600 -330.18132 -330.18132 0.0030010766 0.034526834 -0.060853753 0.035330149 -330.18132 0 1344670 -330.18132 -330.18132 -0.0027258401 -0.017715471 0.0065691263 0.0029688243 -330.18132 0 Loop time of 0.454889 on 1 procs for 538 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.179128498 -330.18132144 -330.18132144 Force two-norm initial, final = 0.695745 3.10035e-05 Force max component initial, final = 0.667175 2.19598e-05 Final line search alpha, max atom move = 1 2.19598e-05 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3683 | 0.3683 | 0.3683 | 0.0 | 80.97 Neigh | 0.027672 | 0.027672 | 0.027672 | 0.0 | 6.08 Comm | 0.014656 | 0.014656 | 0.014656 | 0.0 | 3.22 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.02 Modify | 0.0005722 | 0.0005722 | 0.0005722 | 0.0 | 0.13 Other | | 0.0436 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 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 : 1344670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1344670 -330.11384 -330.11384 299.17314 -103.94039 117.51807 883.94173 -330.11384 0 1344700 -330.11871 -330.11871 65.770332 82.167596 89.122483 26.020918 -330.11871 0 1344800 -330.119 -330.119 0.35255215 -0.15338407 7.9274608 -6.7164203 -330.119 0 1344900 -330.119 -330.119 -0.018124824 0.01529925 -0.041877603 -0.02779612 -330.119 0 1345000 -330.119 -330.119 -0.010768435 -0.068971333 0.043324719 -0.0066586921 -330.119 0 1345100 -330.119 -330.119 1.546647e-05 0.00030903874 0.00033629121 -0.00059893054 -330.119 0 1345168 -330.119 -330.119 -2.0066864e-08 -4.6698474e-08 2.1923058e-08 -3.5425177e-08 -330.119 0 Loop time of 0.434539 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 = -330.113839072 -330.119003017 -330.119003017 Force two-norm initial, final = 1.15522 2.25735e-10 Force max component initial, final = 1.09575 5.79138e-11 Final line search alpha, max atom move = 1 5.79138e-11 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3482 | 0.3482 | 0.3482 | 0.0 | 80.13 Neigh | 0.030157 | 0.030157 | 0.030157 | 0.0 | 6.94 Comm | 0.014103 | 0.014103 | 0.014103 | 0.0 | 3.25 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.0005343 | 0.0005343 | 0.0005343 | 0.0 | 0.12 Other | | 0.04144 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 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 : 1345168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1345168 -330.05617 -330.05617 280.27858 -85.203336 111.65712 814.38195 -330.05617 0 1345200 -330.0603 -330.0603 19.054901 17.457565 19.464217 20.24292 -330.0603 0 1345300 -330.06044 -330.06044 -3.1997926 -9.882169 3.1834657 -2.9006743 -330.06044 0 1345400 -330.06045 -330.06045 -0.71778346 -0.9326293 -1.2211449 0.00042382739 -330.06045 0 1345500 -330.06045 -330.06045 0.31176428 0.21420299 0.39716917 0.32392067 -330.06045 0 1345600 -330.06045 -330.06045 7.489321e-05 0.0031937059 -0.002640606 -0.00032842027 -330.06045 0 1345700 -330.06045 -330.06045 -4.0213939e-06 0.00034608705 -0.00028711938 -7.1031856e-05 -330.06045 0 1345739 -330.06045 -330.06045 1.3376111e-05 1.4592375e-05 5.4672717e-05 -2.913676e-05 -330.06045 0 Loop time of 0.504479 on 1 procs for 571 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.056169472 -330.060454308 -330.060454308 Force two-norm initial, final = 1.0627 7.91102e-08 Force max component initial, final = 1.00974 6.77992e-08 Final line search alpha, max atom move = 1 6.77992e-08 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40929 | 0.40929 | 0.40929 | 0.0 | 81.13 Neigh | 0.029092 | 0.029092 | 0.029092 | 0.0 | 5.77 Comm | 0.0162 | 0.0162 | 0.0162 | 0.0 | 3.21 Output | 0.00012445 | 0.00012445 | 0.00012445 | 0.0 | 0.02 Modify | 0.00061393 | 0.00061393 | 0.00061393 | 0.0 | 0.12 Other | | 0.04916 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 72 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1345739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1345739 -330.00577 -330.00577 250.03105 -61.220467 100.03495 711.27868 -330.00577 0 1345800 -330.00894 -330.00894 -10.990304 -10.02573 -1.2325853 -21.712596 -330.00894 0 1345900 -330.00898 -330.00898 -0.015069814 0.0012950388 0.4143135 -0.46081798 -330.00898 0 1346000 -330.00898 -330.00898 -0.6307944 -0.83721344 -0.69547444 -0.3596953 -330.00898 0 1346100 -330.00898 -330.00898 -0.019954017 -0.050678252 0.075735838 -0.084919638 -330.00898 0 1346200 -330.00898 -330.00898 -0.021650626 -0.030507204 -0.025408256 -0.0090364193 -330.00898 0 1346300 -330.00898 -330.00898 -5.3621539e-05 -0.0015102201 0.00091389453 0.00043546098 -330.00898 0 1346400 -330.00898 -330.00898 -2.9494642e-05 -3.0499572e-05 -4.5294768e-05 -1.2689586e-05 -330.00898 0 1346500 -330.00898 -330.00898 3.9392085e-10 2.9935359e-09 1.8974502e-09 -3.7092236e-09 -330.00898 0 1346532 -330.00898 -330.00898 1.5434994e-08 3.6832434e-08 -1.8091861e-09 1.1281733e-08 -330.00898 0 Loop time of 0.662943 on 1 procs for 793 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.005771126 -330.008984835 -330.008984835 Force two-norm initial, final = 0.926404 5.12186e-11 Force max component initial, final = 0.882088 4.56923e-11 Final line search alpha, max atom move = 1 4.56923e-11 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55201 | 0.55201 | 0.55201 | 0.0 | 83.27 Neigh | 0.024518 | 0.024518 | 0.024518 | 0.0 | 3.70 Comm | 0.020447 | 0.020447 | 0.020447 | 0.0 | 3.08 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.03 Modify | 0.00079727 | 0.00079727 | 0.00079727 | 0.0 | 0.12 Other | | 0.06501 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3427 ave 3427 max 3427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 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 : 1346532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1346532 -329.96441 -329.96441 206.85726 -43.92256 81.707667 582.78667 -329.96441 0 1346600 -329.96652 -329.96652 9.4119269 14.825238 11.01324 2.3973025 -329.96652 0 1346700 -329.96654 -329.96654 -0.034210503 -0.87187426 0.19736887 0.57187388 -329.96654 0 1346800 -329.96654 -329.96654 0.092839574 -0.046360534 0.18660886 0.13827039 -329.96654 0 1346900 -329.96654 -329.96654 -0.11693207 -0.019635613 -0.13315964 -0.19800096 -329.96654 0 1347000 -329.96654 -329.96654 -0.034634187 0.049497815 -0.027240984 -0.12615939 -329.96654 0 1347100 -329.96654 -329.96654 -0.0066157968 -0.0094239425 -0.022736572 0.012313124 -329.96654 0 1347200 -329.96654 -329.96654 -0.025186992 -0.027477268 -0.024647285 -0.023436423 -329.96654 0 1347234 -329.96654 -329.96654 -0.011312218 -0.0054632795 -0.0079013711 -0.020572005 -329.96654 0 Loop time of 0.584909 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 = -329.96441334 -329.966543164 -329.966543164 Force two-norm initial, final = 0.757804 3.06514e-05 Force max component initial, final = 0.722882 2.55154e-05 Final line search alpha, max atom move = 1 2.55154e-05 Iterations, force evaluations = 702 1403 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47954 | 0.47954 | 0.47954 | 0.0 | 81.98 Neigh | 0.029573 | 0.029573 | 0.029573 | 0.0 | 5.06 Comm | 0.018696 | 0.018696 | 0.018696 | 0.0 | 3.20 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.03 Modify | 0.00072718 | 0.00072718 | 0.00072718 | 0.0 | 0.12 Other | | 0.05623 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 Neighbor list builds = 75 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1347234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1347234 -329.93293 -329.93293 158.4589 -24.94087 59.773475 440.5441 -329.93293 0 1347300 -329.93411 -329.93411 -14.479011 4.0151034 -27.223022 -20.229114 -329.93411 0 1347400 -329.93413 -329.93413 1.1208425 -0.061110493 2.2650328 1.1586052 -329.93413 0 1347500 -329.93413 -329.93413 -0.013696646 0.016501954 0.0050950656 -0.062686959 -329.93413 0 1347563 -329.93413 -329.93413 0.029053302 0.042244877 0.0014040234 0.043511007 -329.93413 0 Loop time of 0.272872 on 1 procs for 329 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.932927731 -329.934131576 -329.934131576 Force two-norm initial, final = 0.571331 7.70071e-05 Force max component initial, final = 0.546538 5.3977e-05 Final line search alpha, max atom move = 1 5.3977e-05 Iterations, force evaluations = 329 658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21046 | 0.21046 | 0.21046 | 0.0 | 77.13 Neigh | 0.028847 | 0.028847 | 0.028847 | 0.0 | 10.57 Comm | 0.0092049 | 0.0092049 | 0.0092049 | 0.0 | 3.37 Output | 5.2691e-05 | 5.2691e-05 | 5.2691e-05 | 0.0 | 0.02 Modify | 0.00031686 | 0.00031686 | 0.00031686 | 0.0 | 0.12 Other | | 0.02399 | | | 8.79 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: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 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 : 1347563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1347563 -329.91206 -329.91206 109.613 -0.8873914 38.020055 291.70633 -329.91206 0 1347600 -329.91256 -329.91256 5.729136 1.8530623 9.5532115 5.7811344 -329.91256 0 1347700 -329.91258 -329.91258 -0.18197747 -0.054621976 -0.27024669 -0.22106375 -329.91258 0 1347800 -329.91258 -329.91258 -0.63185877 -0.29263552 -0.27129519 -1.3316456 -329.91258 0 1347900 -329.91258 -329.91258 -0.14273452 -0.16138178 -0.0094249972 -0.25739678 -329.91258 0 1348000 -329.91258 -329.91258 -0.0021624893 0.071735796 -0.006151976 -0.072071288 -329.91258 0 1348035 -329.91258 -329.91258 -0.0015519014 -0.00078765631 -0.0010252195 -0.0028428285 -329.91258 0 Loop time of 0.425066 on 1 procs for 472 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.912059828 -329.912581727 -329.912581727 Force two-norm initial, final = 0.377038 5.37893e-06 Force max component initial, final = 0.361938 3.52719e-06 Final line search alpha, max atom move = 1 3.52719e-06 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33753 | 0.33753 | 0.33753 | 0.0 | 79.41 Neigh | 0.033244 | 0.033244 | 0.033244 | 0.0 | 7.82 Comm | 0.013899 | 0.013899 | 0.013899 | 0.0 | 3.27 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00051951 | 0.00051951 | 0.00051951 | 0.0 | 0.12 Other | | 0.03978 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 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 : 1348035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1348035 -329.90258 -329.90258 53.228842 8.0668793 17.11864 134.50101 -329.90258 0 1348100 -329.90269 -329.90269 2.1059475 1.1909789 3.2886454 1.8382183 -329.90269 0 1348200 -329.90269 -329.90269 -0.12395674 0.36696563 -0.33192036 -0.40691549 -329.90269 0 1348300 -329.90269 -329.90269 -0.056814521 0.43566294 0.017328035 -0.62343454 -329.90269 0 1348400 -329.90269 -329.90269 0.82424031 1.2780517 0.92524929 0.26942 -329.90269 0 1348500 -329.90269 -329.90269 -0.0037624836 -0.010897241 -0.010914526 0.010524316 -329.90269 0 1348600 -329.90269 -329.90269 0.00019376311 0.00056071281 0.0004257791 -0.00040520257 -329.90269 0 1348700 -329.90269 -329.90269 -0.000155024 -0.00017628678 -0.00019051996 -9.8265275e-05 -329.90269 0 1348800 -329.90269 -329.90269 -1.1406762e-07 -1.1981188e-07 -4.097391e-07 1.8734813e-07 -329.90269 0 1348900 -329.90269 -329.90269 6.9065024e-10 2.0333013e-09 1.1824206e-09 -1.1437711e-09 -329.90269 0 1348911 -329.90269 -329.90269 6.2558883e-09 4.645405e-09 2.5805556e-09 1.1541704e-08 -329.90269 0 Loop time of 0.734945 on 1 procs for 876 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.902579393 -329.902692265 -329.902692265 Force two-norm initial, final = 0.173851 1.60703e-11 Force max component initial, final = 0.1669 1.43218e-11 Final line search alpha, max atom move = 1 1.43218e-11 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62437 | 0.62437 | 0.62437 | 0.0 | 84.96 Neigh | 0.012846 | 0.012846 | 0.012846 | 0.0 | 1.75 Comm | 0.022205 | 0.022205 | 0.022205 | 0.0 | 3.02 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.03 Modify | 0.00093532 | 0.00093532 | 0.00093532 | 0.0 | 0.13 Other | | 0.07439 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 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 : 1348911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1348911 -329.90481 -329.90481 -11.5254 -2.7633917 -3.4845287 -28.328279 -329.90481 0 1349000 -329.90483 -329.90483 0.30879324 -0.34947699 1.5297745 -0.25391783 -329.90483 0 1349100 -329.90483 -329.90483 0.68076154 0.72800308 1.1735058 0.14077569 -329.90483 0 1349200 -329.90483 -329.90483 0.30621333 0.98083128 0.40119117 -0.46338245 -329.90483 0 1349300 -329.90483 -329.90483 -0.066689638 -0.033773041 -0.1289876 -0.03730827 -329.90483 0 1349400 -329.90483 -329.90483 -2.7768849e-06 -0.00015887122 -0.00047199846 0.00062253902 -329.90483 0 1349500 -329.90483 -329.90483 -2.382587e-05 -2.7799287e-05 -2.4525387e-05 -1.9152936e-05 -329.90483 0 1349579 -329.90483 -329.90483 2.3928797e-07 2.1245291e-07 5.0771818e-07 -2.3071785e-09 -329.90483 0 Loop time of 0.506393 on 1 procs for 668 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.904808766 -329.904832991 -329.904832991 Force two-norm initial, final = 0.0415468 7.53604e-10 Force max component initial, final = 0.0351537 6.30041e-10 Final line search alpha, max atom move = 1 6.30041e-10 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4368 | 0.4368 | 0.4368 | 0.0 | 86.26 Neigh | 0.004571 | 0.004571 | 0.004571 | 0.0 | 0.90 Comm | 0.014812 | 0.014812 | 0.014812 | 0.0 | 2.92 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00065541 | 0.00065541 | 0.00065541 | 0.0 | 0.13 Other | | 0.04945 | | | 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: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1349579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1349579 -329.91848 -329.91848 -71.841034 -5.4736154 -24.083943 -185.96554 -329.91848 0 1349600 -329.91874 -329.91874 7.4592252 3.01992 9.6367877 9.7209681 -329.91874 0 1349700 -329.91875 -329.91875 -0.10024255 -0.60888474 -0.19105498 0.49921206 -329.91875 0 1349800 -329.91875 -329.91875 -0.26483838 -0.17123149 0.081118347 -0.704402 -329.91875 0 1349900 -329.91875 -329.91875 -0.10793268 -0.15960416 -0.073619597 -0.090574291 -329.91875 0 1350000 -329.91875 -329.91875 0.0027891078 0.028211106 -0.003655888 -0.016187894 -329.91875 0 1350100 -329.91875 -329.91875 0.00070373349 0.0007099201 0.00061165168 0.0007896287 -329.91875 0 1350200 -329.91875 -329.91875 -3.0257893e-05 -1.2590937e-05 -0.00023921576 0.00016103302 -329.91875 0 1350300 -329.91875 -329.91875 1.5798572e-07 4.4055248e-07 5.4659695e-07 -5.1319226e-07 -329.91875 0 1350356 -329.91875 -329.91875 1.5384697e-07 1.1967794e-07 1.8334182e-07 1.5852115e-07 -329.91875 0 Loop time of 0.622858 on 1 procs for 777 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.91848388 -329.918753043 -329.918753043 Force two-norm initial, final = 0.24279 3.40169e-10 Force max component initial, final = 0.23077 2.27498e-10 Final line search alpha, max atom move = 1 2.27498e-10 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52853 | 0.52853 | 0.52853 | 0.0 | 84.86 Neigh | 0.012812 | 0.012812 | 0.012812 | 0.0 | 2.06 Comm | 0.018904 | 0.018904 | 0.018904 | 0.0 | 3.04 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00079918 | 0.00079918 | 0.00079918 | 0.0 | 0.13 Other | | 0.06166 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1350356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1350356 -329.94293 -329.94293 -122.47929 11.154419 -45.082501 -333.5098 -329.94293 0 1350400 -329.94372 -329.94372 -5.5972113 -5.4503851 -7.9731336 -3.3681151 -329.94372 0 1350500 -329.94373 -329.94373 0.19593392 -0.67270497 1.021138 0.2393687 -329.94373 0 1350600 -329.94373 -329.94373 -0.008121576 -0.0077752947 0.00060335784 -0.017192791 -329.94373 0 1350700 -329.94373 -329.94373 -0.050600954 -0.068100214 -0.019616965 -0.064085682 -329.94373 0 1350751 -329.94373 -329.94373 0.019388799 0.021292234 0.01578822 0.021085943 -329.94373 0 Loop time of 0.338199 on 1 procs for 395 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 = -329.942927646 -329.943730164 -329.943730164 Force two-norm initial, final = 0.433797 4.21834e-05 Force max component initial, final = 0.413835 2.64167e-05 Final line search alpha, max atom move = 1 2.64167e-05 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27625 | 0.27625 | 0.27625 | 0.0 | 81.68 Neigh | 0.018732 | 0.018732 | 0.018732 | 0.0 | 5.54 Comm | 0.010595 | 0.010595 | 0.010595 | 0.0 | 3.13 Output | 8.44e-05 | 8.44e-05 | 8.44e-05 | 0.0 | 0.02 Modify | 0.00037718 | 0.00037718 | 0.00037718 | 0.0 | 0.11 Other | | 0.03216 | | | 9.51 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: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 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 : 1350751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1350751 -329.97742 -329.97742 -171.3542 27.353699 -66.510384 -474.90592 -329.97742 0 1350800 -329.979 -329.979 2.0500536 1.5335452 2.1140271 2.5025885 -329.979 0 1350900 -329.97902 -329.97902 -0.15551258 -0.30055792 -0.40303968 0.23705987 -329.97902 0 1351000 -329.97903 -329.97903 -0.23559034 -0.80650268 -0.096823608 0.19655527 -329.97903 0 1351100 -329.97903 -329.97903 0.0001149464 -0.00071101809 -0.00055896662 0.0016148239 -329.97903 0 1351200 -329.97903 -329.97903 5.9970264e-05 7.0296628e-05 4.9063618e-05 6.0550546e-05 -329.97903 0 1351300 -329.97903 -329.97903 9.5694748e-09 2.3466815e-08 1.9091325e-08 -1.3849715e-08 -329.97903 0 1351313 -329.97903 -329.97903 -5.1021719e-08 -6.0858301e-08 -3.2361907e-08 -5.984495e-08 -329.97903 0 Loop time of 0.469664 on 1 procs for 562 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 = -329.977424658 -329.979025665 -329.979025665 Force two-norm initial, final = 0.617559 1.18617e-10 Force max component initial, final = 0.589222 7.54913e-11 Final line search alpha, max atom move = 1 7.54913e-11 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39007 | 0.39007 | 0.39007 | 0.0 | 83.05 Neigh | 0.018576 | 0.018576 | 0.018576 | 0.0 | 3.96 Comm | 0.014594 | 0.014594 | 0.014594 | 0.0 | 3.11 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.03 Modify | 0.00059175 | 0.00059175 | 0.00059175 | 0.0 | 0.13 Other | | 0.04571 | | | 9.73 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: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1351313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1351313 -330.02147 -330.02147 -219.67651 35.651241 -85.857557 -608.82322 -330.02147 0 1351400 -330.02407 -330.02407 13.326332 42.534205 -7.2254184 4.6702094 -330.02407 0 1351500 -330.02411 -330.02411 2.1531743 2.9531332 1.9228521 1.5835374 -330.02411 0 1351600 -330.02411 -330.02411 -0.0245788 0.065944233 -0.21804004 0.078359406 -330.02411 0 1351700 -330.02411 -330.02411 -0.053835247 -0.22495842 -0.016488759 0.079941435 -330.02411 0 1351800 -330.02411 -330.02411 -0.017176575 0.036297995 -0.10039446 0.012566743 -330.02411 0 1351900 -330.02411 -330.02411 -0.021942224 -0.058730692 -0.020418675 0.013322696 -330.02411 0 1351951 -330.02411 -330.02411 0.0042426603 0.0069305172 -0.0056327774 0.011430241 -330.02411 0 Loop time of 0.570145 on 1 procs for 638 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.021474945 -330.024105416 -330.024105416 Force two-norm initial, final = 0.790881 2.55112e-05 Force max component initial, final = 0.755261 1.41807e-05 Final line search alpha, max atom move = 1 1.41807e-05 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4575 | 0.4575 | 0.4575 | 0.0 | 80.24 Neigh | 0.039179 | 0.039179 | 0.039179 | 0.0 | 6.87 Comm | 0.018462 | 0.018462 | 0.018462 | 0.0 | 3.24 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00072145 | 0.00072145 | 0.00072145 | 0.0 | 0.13 Other | | 0.05415 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 1351951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1351951 -330.07425 -330.07425 -257.33129 49.688522 -98.946383 -722.73601 -330.07425 0 1352000 -330.07786 -330.07786 -52.173175 -67.171748 -36.380609 -52.967167 -330.07786 0 1352100 -330.078 -330.078 -0.36965779 0.031461032 0.0082279046 -1.1486623 -330.078 0 1352200 -330.078 -330.078 0.040242139 0.030880936 0.066809244 0.023036236 -330.078 0 1352300 -330.078 -330.078 -0.0037785939 0.0040545911 -0.03507783 0.019687457 -330.078 0 1352400 -330.078 -330.078 -0.00037907666 -9.2426031e-05 -0.00018329181 -0.00086151215 -330.078 0 1352500 -330.078 -330.078 -7.4389973e-08 -2.496322e-06 -7.49262e-08 2.3480783e-06 -330.078 0 1352522 -330.078 -330.078 4.2401756e-08 3.3424693e-07 2.8000065e-07 -4.8704231e-07 -330.078 0 Loop time of 0.529958 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 = -330.074252877 -330.078000073 -330.078000073 Force two-norm initial, final = 0.938216 8.16687e-10 Force max component initial, final = 0.896399 6.04145e-10 Final line search alpha, max atom move = 1 6.04145e-10 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43137 | 0.43137 | 0.43137 | 0.0 | 81.40 Neigh | 0.029289 | 0.029289 | 0.029289 | 0.0 | 5.53 Comm | 0.01679 | 0.01679 | 0.01679 | 0.0 | 3.17 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00065017 | 0.00065017 | 0.00065017 | 0.0 | 0.12 Other | | 0.05173 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 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 : 1352522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1352522 -330.13374 -330.13374 -278.40946 70.788167 -105.03551 -800.98103 -330.13374 0 1352600 -330.13842 -330.13842 3.9577185 18.414746 -9.7107761 3.169186 -330.13842 0 1352700 -330.13846 -330.13846 0.69864106 0.26044725 0.90642351 0.92905242 -330.13846 0 1352800 -330.13846 -330.13846 0.61688333 0.20328118 0.74766121 0.89970759 -330.13846 0 1352900 -330.13846 -330.13846 -0.051770201 -0.058130335 0.13772166 -0.23490193 -330.13846 0 1353000 -330.13846 -330.13846 0.047410448 0.032206827 0.03359674 0.076427778 -330.13846 0 1353100 -330.13846 -330.13846 -0.017447842 -0.038853896 0.073480523 -0.086970153 -330.13846 0 1353200 -330.13846 -330.13846 -0.010703527 -0.0042553056 0.045267541 -0.073122817 -330.13846 0 1353300 -330.13846 -330.13846 6.1649061e-05 0.00020680598 -0.00016521706 0.00014335826 -330.13846 0 1353400 -330.13846 -330.13846 1.6128137e-05 1.5333219e-05 1.9248632e-05 1.3802558e-05 -330.13846 0 1353500 -330.13846 -330.13846 4.2540714e-07 -4.445705e-06 6.6880824e-06 -9.6615593e-07 -330.13846 0 1353520 -330.13846 -330.13846 1.611064e-08 -8.1656675e-08 1.9021566e-07 -6.0227064e-08 -330.13846 0 Loop time of 0.904068 on 1 procs for 998 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.133739585 -330.1384613 -330.1384613 Force two-norm initial, final = 1.04042 6.12345e-10 Force max component initial, final = 0.993221 2.35819e-10 Final line search alpha, max atom move = 1 2.35819e-10 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75905 | 0.75905 | 0.75905 | 0.0 | 83.96 Neigh | 0.024589 | 0.024589 | 0.024589 | 0.0 | 2.72 Comm | 0.027833 | 0.027833 | 0.027833 | 0.0 | 3.08 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.02 Modify | 0.0011454 | 0.0011454 | 0.0011454 | 0.0 | 0.13 Other | | 0.09126 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14726 ave 14726 max 14726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14726 Ave neighs/atom = 126.948 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 : 1353520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1353520 -330.19635 -330.19635 -283.56349 85.480738 -106.11616 -830.05504 -330.19635 0 1353600 -330.20158 -330.20158 43.79844 44.548011 41.961032 44.886276 -330.20158 0 1353700 -330.20165 -330.20165 1.5626641 2.6847944 0.97400272 1.0291953 -330.20165 0 1353800 -330.20165 -330.20165 1.6804164 0.67350885 3.4828201 0.8849202 -330.20165 0 1353862 -330.20165 -330.20165 -0.017415472 0.0069252251 -0.034038624 -0.025133018 -330.20165 0 Loop time of 0.336882 on 1 procs for 342 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.196345111 -330.201648136 -330.201648136 Force two-norm initial, final = 1.0799 6.21035e-05 Force max component initial, final = 1.02903 4.21898e-05 Final line search alpha, max atom move = 1 4.21898e-05 Iterations, force evaluations = 342 684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25703 | 0.25703 | 0.25703 | 0.0 | 76.30 Neigh | 0.0374 | 0.0374 | 0.0374 | 0.0 | 11.10 Comm | 0.011549 | 0.011549 | 0.011549 | 0.0 | 3.43 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.02 Modify | 0.00040507 | 0.00040507 | 0.00040507 | 0.0 | 0.12 Other | | 0.03044 | | | 9.04 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: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 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 : 1353862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1353862 -330.25686 -330.25686 -271.49377 86.838513 -102.21092 -799.1089 -330.25686 0 1353900 -330.26186 -330.26186 -4.3663147 -16.432151 30.549791 -27.216584 -330.26186 0 1354000 -330.26209 -330.26209 -2.2100506 -10.941343 -3.799546 8.1107367 -330.26209 0 1354100 -330.26211 -330.26211 -0.2326531 0.42846575 0.38425067 -1.5106757 -330.26211 0 1354200 -330.26211 -330.26211 -0.945898 -2.0376024 0.13489154 -0.93498317 -330.26211 0 1354300 -330.26211 -330.26211 -0.00045191631 0.00029961243 -0.00028118896 -0.0013741724 -330.26211 0 1354400 -330.26211 -330.26211 -0.00035417988 -0.00059524356 -0.00053208152 6.4785426e-05 -330.26211 0 1354500 -330.26211 -330.26211 -1.0360384e-06 -7.8492973e-07 -7.6702682e-07 -1.5561585e-06 -330.26211 0 1354535 -330.26211 -330.26211 8.193877e-09 -1.0539534e-07 9.7300385e-08 3.267659e-08 -330.26211 0 Loop time of 0.638735 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 = -330.256861164 -330.262106771 -330.262106771 Force two-norm initial, final = 1.0416 3.33892e-10 Force max component initial, final = 0.990426 1.30562e-10 Final line search alpha, max atom move = 1 1.30562e-10 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51739 | 0.51739 | 0.51739 | 0.0 | 81.00 Neigh | 0.037127 | 0.037127 | 0.037127 | 0.0 | 5.81 Comm | 0.020552 | 0.020552 | 0.020552 | 0.0 | 3.22 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.03 Modify | 0.00081873 | 0.00081873 | 0.00081873 | 0.0 | 0.13 Other | | 0.06268 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 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 : 1354535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1354535 -330.30855 -330.30855 -237.04631 76.269599 -90.848457 -696.56007 -330.30855 0 1354600 -330.31282 -330.31282 -25.645784 -43.326708 -11.868332 -21.742312 -330.31282 0 1354700 -330.3129 -330.3129 1.4594745 0.5959736 0.95385749 2.8285924 -330.3129 0 1354800 -330.3129 -330.3129 -0.3625072 -0.86416681 -0.97383168 0.7504769 -330.3129 0 1354900 -330.3129 -330.3129 0.0023358777 -0.0027188557 0.071371765 -0.061645277 -330.3129 0 1355000 -330.3129 -330.3129 1.1485394e-06 -2.158235e-05 2.3066019e-05 1.9619493e-06 -330.3129 0 Loop time of 0.4429 on 1 procs for 465 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 = -330.308549485 -330.312899696 -330.312899696 Force two-norm initial, final = 0.909719 9.10437e-08 Force max component initial, final = 0.863131 2.8578e-08 Final line search alpha, max atom move = 1 2.8578e-08 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35136 | 0.35136 | 0.35136 | 0.0 | 79.33 Neigh | 0.034795 | 0.034795 | 0.034795 | 0.0 | 7.86 Comm | 0.014448 | 0.014448 | 0.014448 | 0.0 | 3.26 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.02 Modify | 0.00051689 | 0.00051689 | 0.00051689 | 0.0 | 0.12 Other | | 0.0417 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 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 : 1355000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1355000 -330.34372 -330.34372 -169.69223 60.021094 -69.47334 -499.62443 -330.34372 0 1355100 -330.34627 -330.34627 -0.79007662 0.17713961 -2.7927067 0.24533723 -330.34627 0 1355200 -330.34628 -330.34628 -0.40671011 -0.10568863 -0.38271439 -0.73172733 -330.34628 0 1355300 -330.34628 -330.34628 -0.28878272 -0.3050183 0.32407784 -0.88540771 -330.34628 0 1355400 -330.34628 -330.34628 -1.3088231 -1.1681786 -1.706803 -1.0514875 -330.34628 0 1355500 -330.34628 -330.34628 -0.096139932 -0.30722268 -0.040498216 0.059301095 -330.34628 0 1355600 -330.34628 -330.34628 -0.12054579 -0.15146294 -0.15205449 -0.058119932 -330.34628 0 1355700 -330.34628 -330.34628 -0.058931627 -0.034248995 -0.052506352 -0.090039533 -330.34628 0 1355800 -330.34628 -330.34628 0.0023431651 0.0029941892 0.0034516378 0.00058366829 -330.34628 0 1355900 -330.34628 -330.34628 1.8573015e-05 -7.717755e-05 5.6760625e-05 7.6135969e-05 -330.34628 0 1356000 -330.34628 -330.34628 1.8064573e-06 2.1065913e-06 1.9834178e-06 1.3293629e-06 -330.34628 0 1356051 -330.34628 -330.34628 -1.9255193e-07 -2.0853932e-07 -2.2701777e-07 -1.4209869e-07 -330.34628 0 Loop time of 0.962751 on 1 procs for 1051 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.343720503 -330.346280901 -330.346280901 Force two-norm initial, final = 0.655337 4.50357e-10 Force max component initial, final = 0.618978 2.81221e-10 Final line search alpha, max atom move = 1 2.81221e-10 Iterations, force evaluations = 1051 2102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79635 | 0.79635 | 0.79635 | 0.0 | 82.72 Neigh | 0.03783 | 0.03783 | 0.03783 | 0.0 | 3.93 Comm | 0.03006 | 0.03006 | 0.03006 | 0.0 | 3.12 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.02 Modify | 0.0012064 | 0.0012064 | 0.0012064 | 0.0 | 0.13 Other | | 0.0971 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 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 : 1356051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1356051 -330.35544 -330.35544 -50.926334 53.234298 -36.025111 -169.98819 -330.35544 0 1356100 -330.35591 -330.35591 -3.3088124 -7.8035482 2.4397295 -4.5626184 -330.35591 0 1356200 -330.35593 -330.35593 0.6876954 -0.077100121 1.0305075 1.1096789 -330.35593 0 1356300 -330.35593 -330.35593 1.3350545 2.3291167 0.7422587 0.93378811 -330.35593 0 1356400 -330.35593 -330.35593 0.27983264 -0.091021784 0.065653406 0.86486629 -330.35593 0 1356500 -330.35593 -330.35593 -0.25648281 -0.1038481 -0.31882491 -0.34677543 -330.35593 0 1356600 -330.35593 -330.35593 0.016537872 0.057477632 0.083773751 -0.091637766 -330.35593 0 1356700 -330.35593 -330.35593 -0.0063917271 0.011225724 -0.01456331 -0.015837595 -330.35593 0 1356800 -330.35593 -330.35593 -4.0966436e-05 -3.8287215e-05 -3.5457298e-05 -4.9154796e-05 -330.35593 0 1356900 -330.35593 -330.35593 -1.7739877e-08 -5.4628888e-07 4.826441e-07 1.0425158e-08 -330.35593 0 1356999 -330.35593 -330.35593 8.5201718e-09 3.8561498e-08 -1.5720401e-08 2.7194181e-09 -330.35593 0 Loop time of 0.797461 on 1 procs for 948 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.355438609 -330.355932275 -330.355932275 Force two-norm initial, final = 0.23804 5.18482e-11 Force max component initial, final = 0.210563 4.77574e-11 Final line search alpha, max atom move = 1 4.77574e-11 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67195 | 0.67195 | 0.67195 | 0.0 | 84.26 Neigh | 0.022359 | 0.022359 | 0.022359 | 0.0 | 2.80 Comm | 0.024003 | 0.024003 | 0.024003 | 0.0 | 3.01 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.0010521 | 0.0010521 | 0.0010521 | 0.0 | 0.13 Other | | 0.07792 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 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 : 1356999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1356999 -330.33878 -330.33878 152.77253 84.165337 10.096598 364.05566 -330.33878 0 1357000 -330.33883 -330.33883 -111.40095 -140.70209 -182.13168 -11.369081 -330.33883 0 1357100 -330.34001 -330.34001 -5.6867142 -6.5332458 -1.9954292 -8.5314676 -330.34001 0 1357200 -330.34002 -330.34002 0.19096851 -0.71903177 -0.15051901 1.4424563 -330.34002 0 1357300 -330.34002 -330.34002 0.32704356 0.82508734 0.50179969 -0.34575636 -330.34002 0 1357400 -330.34002 -330.34002 0.56915664 0.84047632 0.46524518 0.40174844 -330.34002 0 1357500 -330.34002 -330.34002 -0.047459544 0.041398753 0.032630655 -0.21640804 -330.34002 0 1357600 -330.34002 -330.34002 -0.052579291 -0.019796385 -0.1515224 0.013580908 -330.34002 0 1357700 -330.34002 -330.34002 0.018793985 -0.079545077 0.016659211 0.11926782 -330.34002 0 1357800 -330.34002 -330.34002 -8.1471471e-05 -0.001992391 0.0019906205 -0.00024264396 -330.34002 0 1357900 -330.34002 -330.34002 1.9991412e-08 3.2414743e-07 5.3035072e-07 -7.9452392e-07 -330.34002 0 1358000 -330.34002 -330.34002 2.2161564e-08 -5.2841358e-10 5.2420648e-08 1.4592457e-08 -330.34002 0 1358055 -330.34002 -330.34002 -8.8058564e-08 -8.0911364e-08 -9.796521e-08 -8.5299119e-08 -330.34002 0 Loop time of 0.927339 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 = -330.338779333 -330.34001882 -330.34001882 Force two-norm initial, final = 0.483263 1.89874e-10 Force max component initial, final = 0.450929 1.21362e-10 Final line search alpha, max atom move = 1 1.21362e-10 Iterations, force evaluations = 1056 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7749 | 0.7749 | 0.7749 | 0.0 | 83.56 Neigh | 0.030997 | 0.030997 | 0.030997 | 0.0 | 3.34 Comm | 0.028342 | 0.028342 | 0.028342 | 0.0 | 3.06 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.02 Modify | 0.0012057 | 0.0012057 | 0.0012057 | 0.0 | 0.13 Other | | 0.09169 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3426 ave 3426 max 3426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 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 : 1358055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1358055 -330.29613 -330.29613 291.22324 64.29642 40.868391 768.50492 -330.29613 0 1358100 -330.3004 -330.3004 -30.234515 3.6428484 -36.10719 -58.239203 -330.3004 0 1358200 -330.30051 -330.30051 -0.54948546 1.067787 -1.5229862 -1.1932572 -330.30051 0 1358300 -330.30052 -330.30052 0.0069914368 -0.090161107 0.74119466 -0.63005925 -330.30052 0 1358400 -330.30052 -330.30052 -0.0024034306 0.19583558 0.076141967 -0.27918784 -330.30052 0 1358458 -330.30052 -330.30052 -0.0127806 -0.0042753637 -0.010290284 -0.023776152 -330.30052 0 Loop time of 0.37203 on 1 procs for 403 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.296134877 -330.300515697 -330.300515697 Force two-norm initial, final = 0.994977 5.70883e-05 Force max component initial, final = 0.952008 2.94483e-05 Final line search alpha, max atom move = 1 2.94483e-05 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29551 | 0.29551 | 0.29551 | 0.0 | 79.43 Neigh | 0.028838 | 0.028838 | 0.028838 | 0.0 | 7.75 Comm | 0.012041 | 0.012041 | 0.012041 | 0.0 | 3.24 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.02 Modify | 0.00044703 | 0.00044703 | 0.00044703 | 0.0 | 0.12 Other | | 0.03512 | | | 9.44 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: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 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 : 1358458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1358458 -330.23689 -330.23689 341.52839 4.4440924 55.359428 964.78166 -330.23689 0 1358500 -330.2432 -330.2432 -5.342208 10.529589 -54.164127 27.607913 -330.2432 0 1358600 -330.24339 -330.24339 -1.4891719 -4.384237 -4.0571311 3.9738525 -330.24339 0 1358700 -330.2434 -330.2434 -0.056227862 0.010956088 -0.15578649 -0.023853185 -330.2434 0 1358800 -330.2434 -330.2434 -0.096589332 0.10152341 -0.30330149 -0.08798991 -330.2434 0 1358900 -330.2434 -330.2434 0.0021873622 0.036218195 0.01089241 -0.040548518 -330.2434 0 1358940 -330.2434 -330.2434 0.0081565504 0.0081654895 0.0081112909 0.0081928707 -330.2434 0 Loop time of 0.438723 on 1 procs for 482 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.23688632 -330.243398448 -330.243398448 Force two-norm initial, final = 1.24537 2.05701e-05 Force max component initial, final = 1.1954 1.0149e-05 Final line search alpha, max atom move = 1 1.0149e-05 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34554 | 0.34554 | 0.34554 | 0.0 | 78.76 Neigh | 0.037373 | 0.037373 | 0.037373 | 0.0 | 8.52 Comm | 0.014332 | 0.014332 | 0.014332 | 0.0 | 3.27 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00051188 | 0.00051188 | 0.00051188 | 0.0 | 0.12 Other | | 0.04087 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 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 : 1358940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1358940 -330.1685 -330.1685 354.14391 -48.354927 63.52243 1047.2642 -330.1685 0 1359000 -330.17581 -330.17581 -53.146028 -60.72965 -9.0941163 -89.614318 -330.17581 0 1359100 -330.17588 -330.17588 -0.10893711 0.47563633 -0.50068965 -0.30175801 -330.17588 0 1359200 -330.17589 -330.17589 -0.018380912 -0.024270437 0.065289489 -0.096161788 -330.17589 0 1359300 -330.17589 -330.17589 0.36567921 0.33185493 0.43399645 0.33118626 -330.17589 0 1359400 -330.17589 -330.17589 0.0019201161 0.0011114094 0.0027341209 0.0019148181 -330.17589 0 1359408 -330.17589 -330.17589 0.0013879368 0.0019674512 0.0013281662 0.00086819291 -330.17589 0 Loop time of 0.412023 on 1 procs for 468 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.16850315 -330.175887107 -330.175887107 Force two-norm initial, final = 1.35309 4.2464e-06 Force max component initial, final = 1.29791 2.43958e-06 Final line search alpha, max atom move = 1 2.43958e-06 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33239 | 0.33239 | 0.33239 | 0.0 | 80.67 Neigh | 0.026632 | 0.026632 | 0.026632 | 0.0 | 6.46 Comm | 0.013165 | 0.013165 | 0.013165 | 0.0 | 3.20 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.02 Modify | 0.00051975 | 0.00051975 | 0.00051975 | 0.0 | 0.13 Other | | 0.03922 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 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 : 1359408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1359408 -330.09724 -330.09724 350.17672 -77.698384 69.686571 1058.542 -330.09724 0 1359500 -330.10452 -330.10452 -9.2316289 4.6763008 -22.449839 -9.9213486 -330.10452 0 1359600 -330.10454 -330.10454 0.4445281 0.80473313 -0.35908809 0.88793925 -330.10454 0 1359700 -330.10454 -330.10454 0.1010376 0.012996752 -0.39931824 0.6894343 -330.10454 0 1359800 -330.10454 -330.10454 0.0019187965 0.003789557 0.0019009512 6.5881189e-05 -330.10454 0 1359894 -330.10454 -330.10454 -0.00020417909 -0.00027051303 -0.00025727224 -8.4752014e-05 -330.10454 0 Loop time of 0.418638 on 1 procs for 486 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.097244151 -330.104539243 -330.104539243 Force two-norm initial, final = 1.36927 6.06285e-07 Force max component initial, final = 1.31221 3.35509e-07 Final line search alpha, max atom move = 1 3.35509e-07 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33674 | 0.33674 | 0.33674 | 0.0 | 80.44 Neigh | 0.028116 | 0.028116 | 0.028116 | 0.0 | 6.72 Comm | 0.013491 | 0.013491 | 0.013491 | 0.0 | 3.22 Output | 8.0347e-05 | 8.0347e-05 | 8.0347e-05 | 0.0 | 0.02 Modify | 0.00052118 | 0.00052118 | 0.00052118 | 0.0 | 0.12 Other | | 0.03969 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 69 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1359894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1359894 -330.02818 -330.02818 337.91902 -80.99347 75.07801 1019.6725 -330.02818 0 1359900 -330.03271 -330.03271 89.654193 164.77877 -48.728986 152.9128 -330.03271 0 1360000 -330.03472 -330.03472 -0.10477528 0.44120872 1.7057437 -2.4612783 -330.03472 0 1360100 -330.03475 -330.03475 -0.21473962 -0.80292754 -0.081302546 0.24001122 -330.03475 0 1360200 -330.03475 -330.03475 0.25217606 0.73042251 0.53586414 -0.50975847 -330.03475 0 1360300 -330.03475 -330.03475 0.09898548 -0.014898221 0.25463829 0.057216366 -330.03475 0 1360400 -330.03475 -330.03475 0.00020918015 -0.010431371 -0.0040572704 0.015116182 -330.03475 0 1360500 -330.03475 -330.03475 1.9221924e-05 -0.00023198128 -0.00022592062 0.00051556767 -330.03475 0 1360600 -330.03475 -330.03475 -0.0002518844 -0.00025154671 -0.00025031631 -0.00025379016 -330.03475 0 1360700 -330.03475 -330.03475 -4.7848975e-07 -3.9760411e-07 -5.3084304e-07 -5.0702212e-07 -330.03475 0 1360751 -330.03475 -330.03475 6.256172e-09 1.2237498e-08 -1.0405297e-08 1.6936315e-08 -330.03475 0 Loop time of 0.73438 on 1 procs for 857 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.028180482 -330.034749752 -330.034749752 Force two-norm initial, final = 1.31909 3.34921e-11 Force max component initial, final = 1.26435 2.09963e-11 Final line search alpha, max atom move = 1 2.09963e-11 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59608 | 0.59608 | 0.59608 | 0.0 | 81.17 Neigh | 0.044136 | 0.044136 | 0.044136 | 0.0 | 6.01 Comm | 0.023522 | 0.023522 | 0.023522 | 0.0 | 3.20 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.02 Modify | 0.00089335 | 0.00089335 | 0.00089335 | 0.0 | 0.12 Other | | 0.06957 | | | 9.47 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: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 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 : 1360751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1360751 -329.96519 -329.96519 317.58674 -66.513547 78.346256 940.92752 -329.96519 0 1360800 -329.97048 -329.97048 44.486699 83.91671 13.975243 35.568142 -329.97048 0 1360900 -329.97064 -329.97064 6.722758 10.733215 4.7832796 4.6517798 -329.97064 0 1361000 -329.97064 -329.97064 1.5495584 3.3655617 0.92216378 0.3609498 -329.97064 0 1361100 -329.97064 -329.97064 0.1251439 -0.12229675 0.25109804 0.2466304 -329.97064 0 1361200 -329.97064 -329.97064 6.405796e-05 -0.0013872916 -0.0020259384 0.0036054039 -329.97064 0 1361300 -329.97064 -329.97064 -0.0012380242 -0.00065493642 -0.0016341119 -0.0014250241 -329.97064 0 1361400 -329.97064 -329.97064 8.6754002e-05 0.00012705218 4.6843682e-05 8.6366146e-05 -329.97064 0 1361500 -329.97064 -329.97064 -4.7855012e-08 -2.6104215e-08 -4.2576477e-08 -7.4884343e-08 -329.97064 0 1361533 -329.97064 -329.97064 -3.7713347e-10 6.85277e-09 1.2281468e-08 -2.0265639e-08 -329.97064 0 Loop time of 0.648863 on 1 procs for 782 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.965188219 -329.970644462 -329.970644462 Force two-norm initial, final = 1.21627 6.76793e-11 Force max component initial, final = 1.167 2.51311e-11 Final line search alpha, max atom move = 1 2.51311e-11 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5359 | 0.5359 | 0.5359 | 0.0 | 82.59 Neigh | 0.030617 | 0.030617 | 0.030617 | 0.0 | 4.72 Comm | 0.019974 | 0.019974 | 0.019974 | 0.0 | 3.08 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00078821 | 0.00078821 | 0.00078821 | 0.0 | 0.12 Other | | 0.06143 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 85 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1361533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1361533 -329.91076 -329.91076 283.24381 -53.17903 75.346482 827.56398 -329.91076 0 1361600 -329.91482 -329.91482 32.81654 32.150186 14.900562 51.398872 -329.91482 0 1361700 -329.9149 -329.9149 0.73114259 -5.6391415 7.0923491 0.74022012 -329.9149 0 1361800 -329.9149 -329.9149 0.16822995 1.0906058 -0.0048356562 -0.58108026 -329.9149 0 1361900 -329.9149 -329.9149 0.041992756 -0.10093272 0.091694551 0.13521644 -329.9149 0 1362000 -329.9149 -329.9149 -0.00078373649 -0.00055094396 -0.00077368688 -0.0010265786 -329.9149 0 1362100 -329.9149 -329.9149 -2.2155619e-08 3.3634773e-06 -2.1856558e-06 -1.2442884e-06 -329.9149 0 1362200 -329.9149 -329.9149 -1.0966643e-09 1.9308462e-09 1.5917257e-09 -6.8125647e-09 -329.9149 0 1362209 -329.9149 -329.9149 7.4147289e-07 6.8489209e-07 8.5523203e-07 6.8429455e-07 -329.9149 0 Loop time of 0.647876 on 1 procs for 676 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 = -329.91075962 -329.914899025 -329.914899025 Force two-norm initial, final = 1.06908 1.6044e-09 Force max component initial, final = 1.02666 1.0612e-09 Final line search alpha, max atom move = 1 1.0612e-09 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53158 | 0.53158 | 0.53158 | 0.0 | 82.05 Neigh | 0.035242 | 0.035242 | 0.035242 | 0.0 | 5.44 Comm | 0.019867 | 0.019867 | 0.019867 | 0.0 | 3.07 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.03 Modify | 0.00081062 | 0.00081062 | 0.00081062 | 0.0 | 0.13 Other | | 0.06019 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 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 : 1362209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1362209 -329.8659 -329.8659 234.49786 -48.766428 64.636634 687.62336 -329.8659 0 1362300 -329.8687 -329.8687 -0.96439946 -1.8553423 0.10670668 -1.1445628 -329.8687 0 1362400 -329.86872 -329.86872 0.59397017 -0.62345184 0.17491599 2.2304463 -329.86872 0 1362500 -329.86872 -329.86872 -0.022139979 0.0013169701 -0.037191745 -0.030545162 -329.86872 0 1362527 -329.86872 -329.86872 0.04865419 0.063419022 0.038477458 0.044066091 -329.86872 0 Loop time of 0.297526 on 1 procs for 318 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 = -329.865900202 -329.868717595 -329.868717595 Force two-norm initial, final = 0.888218 0.000114476 Force max component initial, final = 0.853247 7.87179e-05 Final line search alpha, max atom move = 1 7.87179e-05 Iterations, force evaluations = 318 636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22679 | 0.22679 | 0.22679 | 0.0 | 76.23 Neigh | 0.033416 | 0.033416 | 0.033416 | 0.0 | 11.23 Comm | 0.010216 | 0.010216 | 0.010216 | 0.0 | 3.43 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.02 Modify | 0.00035405 | 0.00035405 | 0.00035405 | 0.0 | 0.12 Other | | 0.02669 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 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 : 1362527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1362527 -329.83082 -329.83082 182.32125 -37.529172 50.002392 534.49054 -329.83082 0 1362600 -329.83247 -329.83247 4.7862065 7.2377559 4.3901374 2.7307261 -329.83247 0 1362700 -329.83251 -329.83251 -0.024523233 -0.95922702 -0.52879237 1.4144497 -329.83251 0 1362800 -329.83251 -329.83251 0.0040846626 -0.0059268279 0.05479695 -0.036616134 -329.83251 0 1362900 -329.83251 -329.83251 0.0074612468 0.014732099 0.0053811949 0.0022704466 -329.83251 0 1363000 -329.83251 -329.83251 0.0016100106 -0.0021985326 0.00073395193 0.0062946123 -329.83251 0 1363010 -329.83251 -329.83251 -0.00036420131 4.8198653e-05 -0.00019124858 -0.000949554 -329.83251 0 Loop time of 0.428465 on 1 procs for 483 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.830819977 -329.83250764 -329.83250764 Force two-norm initial, final = 0.689899 1.32618e-06 Force max component initial, final = 0.66336 1.17842e-06 Final line search alpha, max atom move = 1 1.17842e-06 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34373 | 0.34373 | 0.34373 | 0.0 | 80.22 Neigh | 0.029392 | 0.029392 | 0.029392 | 0.0 | 6.86 Comm | 0.013941 | 0.013941 | 0.013941 | 0.0 | 3.25 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.02 Modify | 0.00049925 | 0.00049925 | 0.00049925 | 0.0 | 0.12 Other | | 0.04082 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 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 : 1363010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1363010 -329.80591 -329.80591 133.44168 -11.210358 34.796605 376.73878 -329.80591 0 1363100 -329.80673 -329.80673 -3.274477 -13.625251 6.4381414 -2.6363209 -329.80673 0 1363200 -329.80675 -329.80675 0.17502634 0.54588454 -0.94958366 0.92877815 -329.80675 0 1363300 -329.80675 -329.80675 0.2695278 0.18389573 0.35305367 0.27163399 -329.80675 0 1363400 -329.80675 -329.80675 -0.0047081425 -0.0062135826 -0.0032411015 -0.0046697434 -329.80675 0 1363500 -329.80675 -329.80675 -2.722681e-07 -1.0743104e-06 -1.0317196e-06 1.2892257e-06 -329.80675 0 1363600 -329.80675 -329.80675 -9.4644222e-09 -9.5660778e-09 -1.1081952e-08 -7.7452365e-09 -329.80675 0 1363606 -329.80675 -329.80675 -3.3499234e-09 -1.4319837e-09 -5.7131341e-09 -2.9046523e-09 -329.80675 0 Loop time of 0.54388 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 = -329.805911652 -329.806748607 -329.806748607 Force two-norm initial, final = 0.485061 1.13904e-11 Force max component initial, final = 0.467646 7.09256e-12 Final line search alpha, max atom move = 1 7.09256e-12 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43188 | 0.43188 | 0.43188 | 0.0 | 79.41 Neigh | 0.041173 | 0.041173 | 0.041173 | 0.0 | 7.57 Comm | 0.017831 | 0.017831 | 0.017831 | 0.0 | 3.28 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00064301 | 0.00064301 | 0.00064301 | 0.0 | 0.12 Other | | 0.05223 | | | 9.60 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: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 98 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1363606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1363606 -329.79192 -329.79192 81.21291 10.396748 19.892845 213.34914 -329.79192 0 1363700 -329.7922 -329.7922 1.1241353 1.2511672 0.24464179 1.8765969 -329.7922 0 1363800 -329.7922 -329.7922 1.0757492 1.5354298 1.7628029 -0.070985025 -329.7922 0 1363900 -329.7922 -329.7922 0.42629381 0.26614498 0.14205837 0.87067808 -329.7922 0 1364000 -329.7922 -329.7922 0.28276181 0.5615252 0.49148078 -0.20472054 -329.7922 0 1364061 -329.7922 -329.7922 -0.028373542 -0.02088005 -0.02555534 -0.038685235 -329.7922 0 Loop time of 0.398889 on 1 procs for 455 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.791924694 -329.792198158 -329.792198158 Force two-norm initial, final = 0.274862 8.02717e-05 Force max component initial, final = 0.264861 4.80252e-05 Final line search alpha, max atom move = 1 4.80252e-05 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32276 | 0.32276 | 0.32276 | 0.0 | 80.92 Neigh | 0.024235 | 0.024235 | 0.024235 | 0.0 | 6.08 Comm | 0.012971 | 0.012971 | 0.012971 | 0.0 | 3.25 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00051451 | 0.00051451 | 0.00051451 | 0.0 | 0.13 Other | | 0.03833 | | | 9.61 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: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 1364061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1364061 -329.78941 -329.78941 17.219796 4.6883725 4.7142212 42.256795 -329.78941 0 1364100 -329.78943 -329.78943 6.0441305 3.9612036 0.14988228 14.021305 -329.78943 0 1364200 -329.78943 -329.78943 -0.98890168 -0.60086885 -0.55440881 -1.8114274 -329.78943 0 1364300 -329.78943 -329.78943 0.031020718 -0.10185697 0.045625579 0.14929354 -329.78943 0 1364400 -329.78943 -329.78943 0.054766206 -0.0038542789 0.12936936 0.038783536 -329.78943 0 1364458 -329.78943 -329.78943 0.0050920586 0.0038460765 0.0041029864 0.007327113 -329.78943 0 Loop time of 0.322221 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 = -329.789407288 -329.789429936 -329.789429936 Force two-norm initial, final = 0.0564395 1.65387e-05 Force max component initial, final = 0.0524634 9.09687e-06 Final line search alpha, max atom move = 1 9.09687e-06 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27125 | 0.27125 | 0.27125 | 0.0 | 84.18 Neigh | 0.0083265 | 0.0083265 | 0.0083265 | 0.0 | 2.58 Comm | 0.0099463 | 0.0099463 | 0.0099463 | 0.0 | 3.09 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.00038505 | 0.00038505 | 0.00038505 | 0.0 | 0.12 Other | | 0.03224 | | | 10.01 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: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1364458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1364458 -329.79835 -329.79835 -48.771394 -9.1303958 -10.329918 -126.85387 -329.79835 0 1364500 -329.79847 -329.79847 4.2357489 5.3800398 -1.0321455 8.3593524 -329.79847 0 1364600 -329.79848 -329.79848 0.010612332 0.075323593 0.15319868 -0.19668528 -329.79848 0 1364700 -329.79848 -329.79848 0.33631657 -0.38070673 0.56233789 0.82731854 -329.79848 0 1364800 -329.79848 -329.79848 -0.013877496 -0.029799281 -0.19527494 0.18344173 -329.79848 0 1364900 -329.79848 -329.79848 -0.001176818 0.00029979721 0.016207666 -0.020037918 -329.79848 0 1364931 -329.79848 -329.79848 -0.0033345724 0.010567224 -0.0072217114 -0.01334923 -329.79848 0 Loop time of 0.389631 on 1 procs for 473 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 = -329.798352449 -329.798475522 -329.798475522 Force two-norm initial, final = 0.165098 2.34819e-05 Force max component initial, final = 0.157496 1.65738e-05 Final line search alpha, max atom move = 1 1.65738e-05 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3228 | 0.3228 | 0.3228 | 0.0 | 82.85 Neigh | 0.015185 | 0.015185 | 0.015185 | 0.0 | 3.90 Comm | 0.012459 | 0.012459 | 0.012459 | 0.0 | 3.20 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00049901 | 0.00049901 | 0.00049901 | 0.0 | 0.13 Other | | 0.03859 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1364931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1364931 -329.81827 -329.81827 -102.29464 0.76198843 -24.657749 -282.98817 -329.81827 0 1365000 -329.8188 -329.8188 -2.4520685 7.2241667 -1.9850602 -12.595312 -329.8188 0 1365100 -329.81881 -329.81881 0.19257573 0.45181064 -0.36459397 0.49051051 -329.81881 0 1365200 -329.81881 -329.81881 0.17544479 -0.11784548 0.36290296 0.28127689 -329.81881 0 1365300 -329.81881 -329.81881 0.026451675 -0.40072421 0.37038918 0.10969006 -329.81881 0 1365400 -329.81881 -329.81881 0.0076509909 0.0083277679 0.0099700865 0.0046551182 -329.81881 0 1365500 -329.81881 -329.81881 8.1001594e-05 -0.0014272028 0.0028263202 -0.0011561127 -329.81881 0 1365600 -329.81881 -329.81881 -4.5009907e-05 5.7211579e-06 -8.0551105e-05 -6.0199775e-05 -329.81881 0 1365700 -329.81881 -329.81881 1.0580942e-06 6.2539416e-07 1.4869115e-06 1.061977e-06 -329.81881 0 1365800 -329.81881 -329.81881 -3.3820364e-08 -3.3962235e-08 -3.5498231e-08 -3.2000627e-08 -329.81881 0 1365877 -329.81881 -329.81881 -9.0610659e-09 3.1560494e-09 -1.295412e-08 -1.7385127e-08 -329.81881 0 Loop time of 0.768072 on 1 procs for 946 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.818269466 -329.818807374 -329.818807374 Force two-norm initial, final = 0.365373 3.18448e-11 Force max component initial, final = 0.35133 2.15841e-11 Final line search alpha, max atom move = 1 2.15841e-11 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64352 | 0.64352 | 0.64352 | 0.0 | 83.78 Neigh | 0.023156 | 0.023156 | 0.023156 | 0.0 | 3.01 Comm | 0.023751 | 0.023751 | 0.023751 | 0.0 | 3.09 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.02 Modify | 0.00097203 | 0.00097203 | 0.00097203 | 0.0 | 0.13 Other | | 0.07651 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1365877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1365877 -329.84839 -329.84839 -147.47148 24.64921 -38.701966 -428.36168 -329.84839 0 1365900 -329.84954 -329.84954 0.99829233 -4.0629699 -2.5038741 9.561721 -329.84954 0 1366000 -329.84961 -329.84961 -1.0991091 0.54643238 -2.7071677 -1.136592 -329.84961 0 1366100 -329.84961 -329.84961 -0.12454852 -0.85482506 -0.15774436 0.63892385 -329.84961 0 1366200 -329.84961 -329.84961 0.091255802 0.30308246 -0.61523342 0.58591836 -329.84961 0 1366300 -329.84961 -329.84961 -0.036860324 -0.24249096 0.079126733 0.052783253 -329.84961 0 1366400 -329.84961 -329.84961 0.0073797209 0.0044910105 0.010680447 0.006967705 -329.84961 0 1366500 -329.84961 -329.84961 -0.00011401348 -0.00013091658 -0.00011091169 -0.00010021219 -329.84961 0 1366600 -329.84961 -329.84961 -2.6335484e-07 -3.0623225e-07 -2.5774136e-07 -2.2609093e-07 -329.84961 0 1366700 -329.84961 -329.84961 -1.7304202e-07 -1.0714858e-07 -1.9200945e-07 -2.1996801e-07 -329.84961 0 1366726 -329.84961 -329.84961 1.0989607e-09 1.5377146e-08 -7.7508301e-09 -4.3294339e-09 -329.84961 0 Loop time of 0.691539 on 1 procs for 849 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.848393624 -329.849614332 -329.849614332 Force two-norm initial, final = 0.553335 2.30298e-11 Force max component initial, final = 0.531763 1.90855e-11 Final line search alpha, max atom move = 1 1.90855e-11 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57794 | 0.57794 | 0.57794 | 0.0 | 83.57 Neigh | 0.022117 | 0.022117 | 0.022117 | 0.0 | 3.20 Comm | 0.021632 | 0.021632 | 0.021632 | 0.0 | 3.13 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.03 Modify | 0.00084352 | 0.00084352 | 0.00084352 | 0.0 | 0.12 Other | | 0.06881 | | | 9.95 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: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1366726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1366726 -329.88821 -329.88821 -195.45456 36.397104 -52.584985 -570.1758 -329.88821 0 1366800 -329.89037 -329.89037 -4.719425 -35.733195 1.417623 20.157297 -329.89037 0 1366900 -329.89039 -329.89039 -0.087627769 -0.69847662 0.49922922 -0.063635905 -329.89039 0 1367000 -329.8904 -329.8904 -0.0069189784 -0.60185463 0.20316394 0.37793376 -329.8904 0 1367100 -329.8904 -329.8904 -0.014872635 -0.021864125 -0.029961966 0.0072081874 -329.8904 0 1367200 -329.8904 -329.8904 -0.019199152 -0.023710552 -0.0092304107 -0.024656495 -329.8904 0 1367300 -329.8904 -329.8904 6.222837e-06 0.00011009646 -6.0003938e-05 -3.1424008e-05 -329.8904 0 1367400 -329.8904 -329.8904 2.0737342e-05 4.6058745e-05 1.3240598e-05 2.9126839e-06 -329.8904 0 1367458 -329.8904 -329.8904 -5.2414415e-08 -1.6245893e-08 -7.6369129e-09 -1.3336044e-07 -329.8904 0 Loop time of 0.618849 on 1 procs for 732 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.888214902 -329.890395634 -329.890395634 Force two-norm initial, final = 0.736328 2.9415e-09 Force max component initial, final = 0.707716 6.70152e-10 Final line search alpha, max atom move = 1 6.70152e-10 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50627 | 0.50627 | 0.50627 | 0.0 | 81.81 Neigh | 0.031182 | 0.031182 | 0.031182 | 0.0 | 5.04 Comm | 0.019846 | 0.019846 | 0.019846 | 0.0 | 3.21 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.02 Modify | 0.00075746 | 0.00075746 | 0.00075746 | 0.0 | 0.12 Other | | 0.06066 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 74 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1367458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1367458 -329.93773 -329.93773 -245.65223 33.815307 -64.165286 -706.6067 -329.93773 0 1367500 -329.94099 -329.94099 5.2700091 -0.85653777 7.7232018 8.9433632 -329.94099 0 1367600 -329.94112 -329.94112 2.4484746 1.0893025 -0.14710036 6.4032215 -329.94112 0 1367700 -329.94113 -329.94113 0.78462637 -0.19589189 0.98049174 1.5692793 -329.94113 0 1367800 -329.94113 -329.94113 0.42243121 0.70951227 -0.35210255 0.9098839 -329.94113 0 1367900 -329.94113 -329.94113 0.022886435 0.026162806 0.030019811 0.012476687 -329.94113 0 1367918 -329.94113 -329.94113 -0.027779488 -0.0071956349 -0.029731187 -0.046411643 -329.94113 0 Loop time of 0.395845 on 1 procs for 460 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.937725773 -329.941125857 -329.941125857 Force two-norm initial, final = 0.911109 7.31831e-05 Force max component initial, final = 0.876902 5.76026e-05 Final line search alpha, max atom move = 1 5.76026e-05 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31027 | 0.31027 | 0.31027 | 0.0 | 78.38 Neigh | 0.03472 | 0.03472 | 0.03472 | 0.0 | 8.77 Comm | 0.013298 | 0.013298 | 0.013298 | 0.0 | 3.36 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00048923 | 0.00048923 | 0.00048923 | 0.0 | 0.12 Other | | 0.03697 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 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 : 1367918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1367918 -329.99681 -329.99681 -285.46289 36.690066 -69.467484 -823.61125 -329.99681 0 1368000 -330.00148 -330.00148 3.7983143 1.2942266 -0.75053745 10.851254 -330.00148 0 1368100 -330.00153 -330.00153 -0.18002734 -0.40845113 -0.62708547 0.49545457 -330.00153 0 1368200 -330.00153 -330.00153 -0.36664003 0.48614462 -0.56451873 -1.021546 -330.00153 0 1368300 -330.00153 -330.00153 0.48504429 0.38512408 0.45118866 0.61882013 -330.00153 0 1368400 -330.00153 -330.00153 0.089513138 0.078335835 0.12446836 0.065735217 -330.00153 0 1368500 -330.00153 -330.00153 0.11810995 0.14493195 0.12941336 0.07998454 -330.00153 0 1368600 -330.00153 -330.00153 0.03582951 0.021779524 0.097391299 -0.011682293 -330.00153 0 1368700 -330.00153 -330.00153 -0.0020427811 -0.0016419165 -0.0022656354 -0.0022207913 -330.00153 0 1368766 -330.00153 -330.00153 -2.1293815e-05 -1.7038682e-05 -3.301256e-05 -1.3830205e-05 -330.00153 0 Loop time of 0.728269 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 = -329.996812317 -330.001533708 -330.001533708 Force two-norm initial, final = 1.06096 5.21705e-08 Force max component initial, final = 1.02188 4.09493e-08 Final line search alpha, max atom move = 1 4.09493e-08 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60068 | 0.60068 | 0.60068 | 0.0 | 82.48 Neigh | 0.030488 | 0.030488 | 0.030488 | 0.0 | 4.19 Comm | 0.022974 | 0.022974 | 0.022974 | 0.0 | 3.15 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.02 Modify | 0.00091267 | 0.00091267 | 0.00091267 | 0.0 | 0.13 Other | | 0.07306 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 76 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1368766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1368766 -330.06414 -330.06414 -305.75855 52.651716 -67.329636 -902.59773 -330.06414 0 1368800 -330.06972 -330.06972 -7.1412995 -4.1587766 -5.6507192 -11.614403 -330.06972 0 1368900 -330.07 -330.07 -0.44436987 0.68836799 -1.7085447 -0.31293288 -330.07 0 1369000 -330.07 -330.07 -0.21809386 0.51258803 0.10967573 -1.2765453 -330.07 0 1369100 -330.07 -330.07 0.60013346 0.56563755 0.50782491 0.72693792 -330.07 0 1369200 -330.07 -330.07 0.0014594704 -0.004978777 0.0057593976 0.0035977906 -330.07 0 1369300 -330.07 -330.07 -0.00018611525 0.0019964918 -0.0014365875 -0.0011182501 -330.07 0 1369400 -330.07 -330.07 5.7990292e-08 -2.6553869e-06 -3.3511277e-06 6.1804855e-06 -330.07 0 1369500 -330.07 -330.07 -1.7017941e-08 2.9043641e-08 4.262576e-09 -8.436004e-08 -330.07 0 1369507 -330.07 -330.07 9.9862783e-08 1.0167492e-07 8.9331557e-08 1.0858187e-07 -330.07 0 Loop time of 0.585318 on 1 procs for 741 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 = -330.064135708 -330.070004871 -330.070004871 Force two-norm initial, final = 1.16304 2.15794e-10 Force max component initial, final = 1.11959 1.3471e-10 Final line search alpha, max atom move = 1 1.3471e-10 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48143 | 0.48143 | 0.48143 | 0.0 | 82.25 Neigh | 0.028356 | 0.028356 | 0.028356 | 0.0 | 4.84 Comm | 0.018507 | 0.018507 | 0.018507 | 0.0 | 3.16 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.03 Modify | 0.00072289 | 0.00072289 | 0.00072289 | 0.0 | 0.12 Other | | 0.05615 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 78 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1369507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1369507 -330.13645 -330.13645 -309.0179 66.220551 -61.904654 -931.36959 -330.13645 0 1369600 -330.14299 -330.14299 3.2895452 -1.7381833 -18.13672 29.743539 -330.14299 0 1369700 -330.14304 -330.14304 2.4992082 2.349468 2.451038 2.6971185 -330.14304 0 1369800 -330.14304 -330.14304 0.34211202 0.080221531 0.48217679 0.46393773 -330.14304 0 1369900 -330.14304 -330.14304 0.0092317089 -0.019579863 -0.01469809 0.061973079 -330.14304 0 1370000 -330.14304 -330.14304 -0.0037168664 -0.0010371433 -0.0022616491 -0.0078518067 -330.14304 0 1370100 -330.14304 -330.14304 6.0828131e-06 0.00039181227 -0.00014086242 -0.00023270141 -330.14304 0 1370200 -330.14304 -330.14304 0.00015707525 1.341567e-06 0.00023614418 0.00023374 -330.14304 0 1370300 -330.14304 -330.14304 -8.3852564e-09 -2.5376068e-07 2.2916106e-07 -5.5614568e-10 -330.14304 0 1370364 -330.14304 -330.14304 -1.0819143e-08 -2.2514665e-08 5.2531935e-09 -1.5195957e-08 -330.14304 0 Loop time of 0.730151 on 1 procs for 857 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.136452622 -330.143041145 -330.143041145 Force two-norm initial, final = 1.20182 3.50836e-11 Force max component initial, final = 1.15496 2.79056e-11 Final line search alpha, max atom move = 1 2.79056e-11 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58578 | 0.58578 | 0.58578 | 0.0 | 80.23 Neigh | 0.049625 | 0.049625 | 0.049625 | 0.0 | 6.80 Comm | 0.023758 | 0.023758 | 0.023758 | 0.0 | 3.25 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.02 Modify | 0.00092244 | 0.00092244 | 0.00092244 | 0.0 | 0.13 Other | | 0.06991 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 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 : 1370364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1370364 -330.2087 -330.2087 -299.88034 62.349467 -56.560139 -905.43035 -330.2087 0 1370400 -330.21509 -330.21509 -14.062861 56.195263 -74.98156 -23.402286 -330.21509 0 1370500 -330.21538 -330.21538 2.5252141 2.5288293 3.0824342 1.9643787 -330.21538 0 1370600 -330.21538 -330.21538 -0.40385136 -1.1081234 -0.64256866 0.53913801 -330.21538 0 1370700 -330.21538 -330.21538 -0.066012022 -0.062023555 0.075907054 -0.21191956 -330.21538 0 1370800 -330.21538 -330.21538 0.11359369 -0.018669237 0.18554633 0.17390398 -330.21538 0 1370900 -330.21538 -330.21538 0.068323129 0.085594766 0.022823576 0.096551045 -330.21538 0 1370977 -330.21538 -330.21538 -0.0017259203 -0.0037091423 0.0041748155 -0.005643434 -330.21538 0 Loop time of 0.511994 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 = -330.208695779 -330.21538091 -330.21538091 Force two-norm initial, final = 1.16995 1.99121e-05 Force max component initial, final = 1.1225 6.99807e-06 Final line search alpha, max atom move = 1 6.99807e-06 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40761 | 0.40761 | 0.40761 | 0.0 | 79.61 Neigh | 0.039147 | 0.039147 | 0.039147 | 0.0 | 7.65 Comm | 0.0168 | 0.0168 | 0.0168 | 0.0 | 3.28 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00060773 | 0.00060773 | 0.00060773 | 0.0 | 0.12 Other | | 0.04771 | | | 9.32 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: 14753 ave 14753 max 14753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14753 Ave neighs/atom = 127.181 Neighbor list builds = 99 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1370977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1370977 -330.27435 -330.27435 -277.59112 37.770257 -51.478376 -819.06523 -330.27435 0 1371000 -330.2799 -330.2799 14.262471 23.899223 37.148364 -18.260174 -330.2799 0 1371100 -330.2803 -330.2803 11.513511 4.0027087 18.15175 12.386074 -330.2803 0 1371200 -330.28032 -330.28032 0.45705275 0.30737032 0.19987582 0.86391211 -330.28032 0 1371300 -330.28032 -330.28032 0.36068516 0.86873742 -0.17849188 0.39180994 -330.28032 0 1371400 -330.28032 -330.28032 -0.30283481 -0.5527587 -0.34310612 -0.012639611 -330.28032 0 1371500 -330.28032 -330.28032 -0.10963339 0.12328567 -0.072268994 -0.37991685 -330.28032 0 1371600 -330.28032 -330.28032 -0.031694549 -0.067927639 -0.045489492 0.018333484 -330.28032 0 1371700 -330.28032 -330.28032 -0.1009267 -0.11088107 -0.097295738 -0.094603294 -330.28032 0 1371800 -330.28032 -330.28032 1.1679152e-05 -0.00059186538 -0.00080081599 0.0014277188 -330.28032 0 1371900 -330.28032 -330.28032 1.0122136e-06 -1.6301522e-05 1.971459e-05 -3.7642741e-07 -330.28032 0 1372000 -330.28032 -330.28032 1.3993687e-08 -1.0521278e-07 1.3964382e-07 7.5500187e-09 -330.28032 0 1372080 -330.28032 -330.28032 9.0584389e-09 2.8102266e-09 1.2554373e-08 1.1810717e-08 -330.28032 0 Loop time of 0.932343 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 = -330.274348436 -330.280318617 -330.280318617 Force two-norm initial, final = 1.05903 2.53804e-11 Force max component initial, final = 1.01517 1.5557e-11 Final line search alpha, max atom move = 1 1.5557e-11 Iterations, force evaluations = 1103 2206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76726 | 0.76726 | 0.76726 | 0.0 | 82.29 Neigh | 0.042223 | 0.042223 | 0.042223 | 0.0 | 4.53 Comm | 0.029531 | 0.029531 | 0.029531 | 0.0 | 3.17 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.02 Modify | 0.0011978 | 0.0011978 | 0.0011978 | 0.0 | 0.13 Other | | 0.09191 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 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 : 1372080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1372080 -330.32599 -330.32599 -231.97838 0.33364317 -43.731977 -652.53682 -330.32599 0 1372100 -330.32983 -330.32983 80.889151 251.67868 -12.165985 3.1547551 -330.32983 0 1372200 -330.33023 -330.33023 3.5529741 9.62583 3.0423383 -2.009246 -330.33023 0 1372300 -330.33024 -330.33024 0.84570905 -0.10741359 0.48902075 2.15552 -330.33024 0 1372400 -330.33024 -330.33024 0.34801364 -0.10968536 0.63961547 0.51411082 -330.33024 0 1372500 -330.33024 -330.33024 0.53167994 0.53070603 0.70751907 0.35681471 -330.33024 0 1372600 -330.33024 -330.33024 0.039968497 0.054326295 0.010138912 0.055440285 -330.33024 0 1372700 -330.33024 -330.33024 8.156566e-05 0.00019777892 0.00085239485 -0.00080547679 -330.33024 0 1372800 -330.33024 -330.33024 -2.8918159e-07 -1.4151429e-05 1.5401894e-06 1.1743694e-05 -330.33024 0 1372878 -330.33024 -330.33024 2.095196e-08 4.7108028e-09 2.3269568e-08 3.4875509e-08 -330.33024 0 Loop time of 0.699497 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 = -330.325985847 -330.330240716 -330.330240716 Force two-norm initial, final = 0.844618 5.30341e-11 Force max component initial, final = 0.808579 4.32237e-11 Final line search alpha, max atom move = 1 4.32237e-11 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57447 | 0.57447 | 0.57447 | 0.0 | 82.13 Neigh | 0.03093 | 0.03093 | 0.03093 | 0.0 | 4.42 Comm | 0.022692 | 0.022692 | 0.022692 | 0.0 | 3.24 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.00086164 | 0.00086164 | 0.00086164 | 0.0 | 0.12 Other | | 0.07037 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 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 : 1372878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1372878 -330.35643 -330.35643 -144.0007 -30.132739 -27.260032 -374.60934 -330.35643 0 1372900 -330.35797 -330.35797 74.626158 81.587519 76.041507 66.249448 -330.35797 0 1373000 -330.35812 -330.35812 -0.27208806 -0.57914173 -0.42511876 0.1879963 -330.35812 0 1373100 -330.35813 -330.35813 -0.37074678 -0.7413545 -0.086936013 -0.28394985 -330.35813 0 1373200 -330.35813 -330.35813 -1.2482905 0.33476555 -1.0064195 -3.0732176 -330.35813 0 1373300 -330.35813 -330.35813 -0.14042759 -0.085336354 0.18634818 -0.52229459 -330.35813 0 1373400 -330.35813 -330.35813 -0.070659559 -0.10935809 -0.052719301 -0.049901287 -330.35813 0 1373500 -330.35813 -330.35813 -0.0062743055 -0.016267335 0.0031217002 -0.0056772813 -330.35813 0 1373600 -330.35813 -330.35813 0.00034912023 -3.8188896e-05 0.00076123853 0.00032431104 -330.35813 0 1373700 -330.35813 -330.35813 1.0927088e-07 2.8846271e-06 5.1559073e-06 -7.7127217e-06 -330.35813 0 1373800 -330.35813 -330.35813 1.637315e-08 2.8464421e-08 -5.8488274e-09 2.6503855e-08 -330.35813 0 1373828 -330.35813 -330.35813 8.9777679e-09 -9.7469478e-09 2.3632177e-08 1.3048075e-08 -330.35813 0 Loop time of 0.84281 on 1 procs for 950 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.356430228 -330.358130029 -330.358130029 Force two-norm initial, final = 0.48849 3.83496e-11 Force max component initial, final = 0.464092 2.92727e-11 Final line search alpha, max atom move = 1 2.92727e-11 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70401 | 0.70401 | 0.70401 | 0.0 | 83.53 Neigh | 0.023829 | 0.023829 | 0.023829 | 0.0 | 2.83 Comm | 0.026461 | 0.026461 | 0.026461 | 0.0 | 3.14 Output | 0.0002265 | 0.0002265 | 0.0002265 | 0.0 | 0.03 Modify | 0.001137 | 0.001137 | 0.001137 | 0.0 | 0.13 Other | | 0.08715 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 Neighbor list builds = 54 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1373828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1373828 -330.36051 -330.36051 17.556124 -23.171817 10.651335 65.188854 -330.36051 0 1373900 -330.36075 -330.36075 -3.3221042 -7.9211544 -2.2389527 0.19379462 -330.36075 0 1374000 -330.36075 -330.36075 2.7916256 1.6537109 4.5958154 2.1253504 -330.36075 0 1374100 -330.36076 -330.36076 0.69112728 0.073085417 0.88245248 1.117844 -330.36076 0 1374200 -330.36076 -330.36076 1.5339369 0.95638187 1.9029316 1.7424973 -330.36076 0 1374300 -330.36076 -330.36076 -0.17750918 -0.14340809 -0.33045219 -0.05866727 -330.36076 0 1374400 -330.36076 -330.36076 -0.15436408 0.09305193 -0.19304002 -0.36310414 -330.36076 0 1374500 -330.36076 -330.36076 0.084350879 0.2091056 0.12289855 -0.078951518 -330.36076 0 1374600 -330.36076 -330.36076 0.012244595 0.010255333 0.013784783 0.012693667 -330.36076 0 1374700 -330.36076 -330.36076 0.001424561 0.0017291142 0.0009847622 0.0015598066 -330.36076 0 1374800 -330.36076 -330.36076 0.00020232242 0.0013976459 0.0014052755 -0.0021959541 -330.36076 0 1374900 -330.36076 -330.36076 -8.8936395e-05 -8.6471896e-05 -9.3630432e-05 -8.6706856e-05 -330.36076 0 1375000 -330.36076 -330.36076 8.4032065e-08 3.1005278e-08 9.0333713e-08 1.3075721e-07 -330.36076 0 1375009 -330.36076 -330.36076 -2.5625374e-09 -1.737689e-09 -8.7910409e-09 2.8411177e-09 -330.36076 0 Loop time of 1.02162 on 1 procs for 1181 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.360512667 -330.360756671 -330.360756671 Force two-norm initial, final = 0.104961 3.01722e-11 Force max component initial, final = 0.0807486 1.08893e-11 Final line search alpha, max atom move = 1 1.08893e-11 Iterations, force evaluations = 1181 2362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86272 | 0.86272 | 0.86272 | 0.0 | 84.45 Neigh | 0.019165 | 0.019165 | 0.019165 | 0.0 | 1.88 Comm | 0.031712 | 0.031712 | 0.031712 | 0.0 | 3.10 Output | 0.00026822 | 0.00026822 | 0.00026822 | 0.0 | 0.03 Modify | 0.0014248 | 0.0014248 | 0.0014248 | 0.0 | 0.14 Other | | 0.1063 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14782 ave 14782 max 14782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14782 Ave neighs/atom = 127.431 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 : 1375009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1375009 -330.33656 -330.33656 187.32993 -18.926518 61.254662 519.66165 -330.33656 0 1375100 -330.3387 -330.3387 2.1636162 4.5196723 -1.1181648 3.089341 -330.3387 0 1375200 -330.33872 -330.33872 -0.80045567 -1.259394 -0.60932735 -0.53264567 -330.33872 0 1375300 -330.33872 -330.33872 -0.088728862 -0.19738314 -0.0011897243 -0.06761372 -330.33872 0 1375400 -330.33872 -330.33872 -0.15996758 -0.12386253 -0.66278032 0.30674012 -330.33872 0 1375500 -330.33872 -330.33872 -0.067943244 -0.074570902 -0.065192898 -0.064065931 -330.33872 0 1375600 -330.33872 -330.33872 -0.027321754 -0.021727042 -0.0064693561 -0.053768863 -330.33872 0 1375700 -330.33872 -330.33872 -0.013554113 0.0020936564 -0.0020574955 -0.040698501 -330.33872 0 1375800 -330.33872 -330.33872 -0.0001473987 -0.00053619753 0.00072076326 -0.00062676184 -330.33872 0 1375900 -330.33872 -330.33872 -3.2790381e-05 -0.00013481291 -0.00035938502 0.00039582678 -330.33872 0 1376000 -330.33872 -330.33872 -4.3908589e-06 -4.2592315e-05 5.5791316e-05 -2.6371578e-05 -330.33872 0 1376006 -330.33872 -330.33872 -4.4074722e-06 3.389054e-05 5.1539589e-06 -5.2266916e-05 -330.33872 0 Loop time of 0.869985 on 1 procs for 997 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.336557729 -330.338718294 -330.338718294 Force two-norm initial, final = 0.675234 1.09407e-07 Force max component initial, final = 0.643706 6.47339e-08 Final line search alpha, max atom move = 1 6.47339e-08 Iterations, force evaluations = 997 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72526 | 0.72526 | 0.72526 | 0.0 | 83.36 Neigh | 0.026169 | 0.026169 | 0.026169 | 0.0 | 3.01 Comm | 0.027612 | 0.027612 | 0.027612 | 0.0 | 3.17 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.03 Modify | 0.0011632 | 0.0011632 | 0.0011632 | 0.0 | 0.13 Other | | 0.08954 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1376006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1376006 -330.29221 -330.29221 270.53118 -51.073384 94.023131 768.64379 -330.29221 0 1376100 -330.29651 -330.29651 23.232852 25.59467 11.099207 33.00468 -330.29651 0 1376200 -330.29654 -330.29654 -0.29579191 0.31227007 -0.37237001 -0.82727579 -330.29654 0 1376300 -330.29655 -330.29655 -1.2279684 -1.5731862 -0.092984837 -2.0177343 -330.29655 0 1376400 -330.29655 -330.29655 0.025330761 0.3316403 -0.063686614 -0.1919614 -330.29655 0 1376500 -330.29655 -330.29655 0.011098188 -0.0085565585 0.03074308 0.011108042 -330.29655 0 1376600 -330.29655 -330.29655 0.00094441858 0.0014227263 -0.0061763465 0.0075868759 -330.29655 0 1376700 -330.29655 -330.29655 0.0018733645 0.020014679 -0.0094354914 -0.0049590939 -330.29655 0 1376733 -330.29655 -330.29655 -0.0025003703 -0.0024865517 -0.0024014648 -0.0026130943 -330.29655 0 Loop time of 0.622441 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 = -330.29220804 -330.296545491 -330.296545491 Force two-norm initial, final = 1.00025 5.58345e-06 Force max component initial, final = 0.952251 3.23665e-06 Final line search alpha, max atom move = 1 3.23665e-06 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4933 | 0.4933 | 0.4933 | 0.0 | 79.25 Neigh | 0.048199 | 0.048199 | 0.048199 | 0.0 | 7.74 Comm | 0.020832 | 0.020832 | 0.020832 | 0.0 | 3.35 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.00075531 | 0.00075531 | 0.00075531 | 0.0 | 0.12 Other | | 0.0592 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 109 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1376733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1376733 -330.2358 -330.2358 302.82519 -84.703255 111.7902 881.38863 -330.2358 0 1376800 -330.24121 -330.24121 18.560587 9.046602 -17.360952 63.996112 -330.24121 0 1376900 -330.24126 -330.24126 -0.12037461 -1.1306663 -0.37009112 1.1396337 -330.24126 0 1377000 -330.24126 -330.24126 -0.16203638 -0.81805818 1.3674504 -1.0355014 -330.24126 0 1377100 -330.24126 -330.24126 0.00016077537 -0.0061226133 0.0062789005 0.0003260389 -330.24126 0 1377200 -330.24126 -330.24126 -1.7504445e-05 -5.4831457e-06 -2.02221e-05 -2.6808088e-05 -330.24126 0 1377233 -330.24126 -330.24126 -2.0656638e-05 -0.00014077442 0.00023610353 -0.00015729902 -330.24126 0 Loop time of 0.431766 on 1 procs for 500 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.235797968 -330.241258795 -330.241258795 Force two-norm initial, final = 1.14996 3.93435e-07 Force max component initial, final = 1.09213 2.92598e-07 Final line search alpha, max atom move = 1 2.92598e-07 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34847 | 0.34847 | 0.34847 | 0.0 | 80.71 Neigh | 0.026593 | 0.026593 | 0.026593 | 0.0 | 6.16 Comm | 0.014106 | 0.014106 | 0.014106 | 0.0 | 3.27 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00050521 | 0.00050521 | 0.00050521 | 0.0 | 0.12 Other | | 0.042 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 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 : 1377233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1377233 -330.174 -330.174 308.3002 -104.19648 118.33975 910.75731 -330.174 0 1377300 -330.17955 -330.17955 -1.2302151 -5.2582408 -4.4492017 6.0167971 -330.17955 0 1377400 -330.17963 -330.17963 -0.12596334 -0.76556143 0.079618979 0.30805243 -330.17963 0 1377500 -330.17963 -330.17963 -0.36898085 -0.12159045 0.42590425 -1.4112563 -330.17963 0 1377600 -330.17963 -330.17963 -0.037330194 -0.026611569 0.050113649 -0.13549266 -330.17963 0 1377700 -330.17963 -330.17963 -0.19922877 -0.13451058 -0.053382288 -0.40979345 -330.17963 0 1377800 -330.17963 -330.17963 -0.20624505 -0.096972239 -0.12099504 -0.40076787 -330.17963 0 1377900 -330.17963 -330.17963 -0.0082692538 -0.015719733 -0.0017798931 -0.0073081356 -330.17963 0 1378000 -330.17963 -330.17963 -6.2259571e-05 8.7257355e-05 -0.00021409444 -5.9941631e-05 -330.17963 0 1378086 -330.17963 -330.17963 9.3094327e-08 5.6637402e-08 5.5455645e-08 1.6718993e-07 -330.17963 0 Loop time of 0.728068 on 1 procs for 853 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.173996973 -330.179633238 -330.179633238 Force two-norm initial, final = 1.19023 2.53263e-10 Force max component initial, final = 1.12875 2.07167e-10 Final line search alpha, max atom move = 1 2.07167e-10 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6085 | 0.6085 | 0.6085 | 0.0 | 83.58 Neigh | 0.024531 | 0.024531 | 0.024531 | 0.0 | 3.37 Comm | 0.022338 | 0.022338 | 0.022338 | 0.0 | 3.07 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00094771 | 0.00094771 | 0.00094771 | 0.0 | 0.13 Other | | 0.0716 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 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 : 1378086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1378086 -330.22433 -330.22433 -200.11248 -43.377792 -5.4295292 -551.53012 -330.22433 0 1378100 -330.22647 -330.22647 8.3985771 11.625753 15.767906 -2.1979273 -330.22647 0 1378200 -330.2267 -330.2267 -1.2496143 0.049680242 -1.1333504 -2.6651727 -330.2267 0 1378300 -330.2267 -330.2267 -0.80246674 -0.75164045 -0.86668665 -0.78907312 -330.2267 0 1378400 -330.2267 -330.2267 -0.058478325 0.38410354 -0.06268208 -0.49685644 -330.2267 0 1378500 -330.2267 -330.2267 -0.046295115 -0.011076226 -0.036490475 -0.091318643 -330.2267 0 1378600 -330.2267 -330.2267 0.056114652 0.059208113 0.031953599 0.077182243 -330.2267 0 1378700 -330.2267 -330.2267 -0.0079754148 -0.012102423 -0.011918412 9.4590278e-05 -330.2267 0 1378800 -330.2267 -330.2267 0.00044190424 -0.0032082063 0.0030578693 0.0014760497 -330.2267 0 1378900 -330.2267 -330.2267 -5.4178811e-09 -1.2586433e-06 2.7532165e-07 9.6706796e-07 -330.2267 0 1378915 -330.2267 -330.2267 -6.6866189e-07 1.3624744e-06 -5.6451499e-07 -2.8039451e-06 -330.2267 0 Loop time of 0.697738 on 1 procs for 829 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.224334452 -330.226703555 -330.226703555 Force two-norm initial, final = 0.713286 4.00195e-09 Force max component initial, final = 0.683689 3.47621e-09 Final line search alpha, max atom move = 1 3.47621e-09 Iterations, force evaluations = 829 1657 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58556 | 0.58556 | 0.58556 | 0.0 | 83.92 Neigh | 0.019192 | 0.019192 | 0.019192 | 0.0 | 2.75 Comm | 0.021561 | 0.021561 | 0.021561 | 0.0 | 3.09 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.00087166 | 0.00087166 | 0.00087166 | 0.0 | 0.12 Other | | 0.0704 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 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 : 1378915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1378915 -330.16248 -330.16248 286.00116 -116.39116 137.51839 836.87626 -330.16248 0 1379000 -330.1672 -330.1672 -24.756625 -28.217057 10.315986 -56.368804 -330.1672 0 1379100 -330.16723 -330.16723 -0.076035927 0.056105642 -0.16052856 -0.12368487 -330.16723 0 1379200 -330.16723 -330.16723 -0.14767121 -0.2198055 -0.19189578 -0.031312368 -330.16723 0 1379300 -330.16723 -330.16723 -0.10419525 0.32559027 -0.71852489 0.080348873 -330.16723 0 1379400 -330.16723 -330.16723 0.00022836714 0.0026800175 0.0012152251 -0.0032101411 -330.16723 0 1379500 -330.16723 -330.16723 1.6891347e-05 0.00022426965 3.9901438e-05 -0.00021349704 -330.16723 0 1379600 -330.16723 -330.16723 7.6011997e-07 -5.5861639e-06 3.2750592e-06 4.5914647e-06 -330.16723 0 1379700 -330.16723 -330.16723 1.2230662e-09 2.1139207e-08 7.9080722e-09 -2.537808e-08 -330.16723 0 1379706 -330.16723 -330.16723 -1.3234135e-09 -2.0383509e-09 -1.1966448e-09 -7.3524463e-10 -330.16723 0 Loop time of 0.661123 on 1 procs for 791 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.162478098 -330.167227675 -330.167227675 Force two-norm initial, final = 1.10168 8.48458e-12 Force max component initial, final = 1.03725 2.52751e-12 Final line search alpha, max atom move = 1 2.52751e-12 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53852 | 0.53852 | 0.53852 | 0.0 | 81.45 Neigh | 0.038133 | 0.038133 | 0.038133 | 0.0 | 5.77 Comm | 0.020903 | 0.020903 | 0.020903 | 0.0 | 3.16 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.00077939 | 0.00077939 | 0.00077939 | 0.0 | 0.12 Other | | 0.06263 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 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 : 1379706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1379706 -330.10615 -330.10615 268.31507 -99.132055 127.32573 776.75154 -330.10615 0 1379800 -330.11013 -330.11013 3.1099543 4.2782063 1.7646991 3.2869576 -330.11013 0 1379900 -330.11015 -330.11015 -1.0212809 -1.5585273 -1.7893435 0.28402822 -330.11015 0 1380000 -330.11015 -330.11015 -0.3992745 -1.0489746 -0.19097482 0.04212592 -330.11015 0 1380100 -330.11015 -330.11015 -0.0076628849 0.17761342 0.087478498 -0.28808057 -330.11015 0 1380200 -330.11015 -330.11015 0.00044143852 0.0062388571 -0.0050359494 0.00012140787 -330.11015 0 1380260 -330.11015 -330.11015 0.0020366689 0.0022282204 0.0054004625 -0.0015186763 -330.11015 0 Loop time of 0.465885 on 1 procs for 554 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.106146962 -330.110146197 -330.110146197 Force two-norm initial, final = 1.02043 7.56073e-06 Force max component initial, final = 0.96292 6.6958e-06 Final line search alpha, max atom move = 1 6.6958e-06 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37469 | 0.37469 | 0.37469 | 0.0 | 80.43 Neigh | 0.030914 | 0.030914 | 0.030914 | 0.0 | 6.64 Comm | 0.015103 | 0.015103 | 0.015103 | 0.0 | 3.24 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00057292 | 0.00057292 | 0.00057292 | 0.0 | 0.12 Other | | 0.04452 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14725 ave 14725 max 14725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14725 Ave neighs/atom = 126.94 Neighbor list builds = 72 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1380260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1380260 -330.05615 -330.05615 241.23994 -70.760674 112.42091 682.05957 -330.05615 0 1380300 -330.0591 -330.0591 -22.17014 -94.584006 30.866737 -2.7931514 -330.0591 0 1380400 -330.05919 -330.05919 0.056434805 -0.0049444184 -0.038529179 0.21277801 -330.05919 0 1380500 -330.05919 -330.05919 0.64238447 0.9189005 0.11542336 0.89282956 -330.05919 0 1380600 -330.05919 -330.05919 0.40796111 0.66967478 0.42052603 0.13368252 -330.05919 0 1380700 -330.05919 -330.05919 0.097612261 -0.037278169 0.36753821 -0.03742326 -330.05919 0 1380800 -330.05919 -330.05919 -0.0070469694 -0.024229727 0.11920231 -0.1161135 -330.05919 0 1380900 -330.05919 -330.05919 0.017903532 0.014831949 -0.098151847 0.13703049 -330.05919 0 1381000 -330.05919 -330.05919 -0.17100877 -0.074460228 -0.26059144 -0.17797465 -330.05919 0 1381100 -330.05919 -330.05919 1.0870446e-05 0.00034983235 -4.3880345e-05 -0.00027334067 -330.05919 0 1381200 -330.05919 -330.05919 -2.864245e-07 -2.079232e-06 -2.7082753e-06 3.9282338e-06 -330.05919 0 1381296 -330.05919 -330.05919 -1.0065124e-10 8.4804426e-08 3.3117233e-08 -1.1822361e-07 -330.05919 0 Loop time of 0.871264 on 1 procs for 1036 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.056154538 -330.059188068 -330.059188068 Force two-norm initial, final = 0.893383 2.57568e-10 Force max component initial, final = 0.845699 1.46573e-10 Final line search alpha, max atom move = 1 1.46573e-10 Iterations, force evaluations = 1036 2072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72888 | 0.72888 | 0.72888 | 0.0 | 83.66 Neigh | 0.026567 | 0.026567 | 0.026567 | 0.0 | 3.05 Comm | 0.027075 | 0.027075 | 0.027075 | 0.0 | 3.11 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.001133 | 0.001133 | 0.001133 | 0.0 | 0.13 Other | | 0.08744 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3427 ave 3427 max 3427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 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 : 1381296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1381296 -330.01475 -330.01475 202.25287 -45.965299 91.686557 561.03737 -330.01475 0 1381300 -330.01525 -330.01525 -158.87903 -306.77731 -442.36072 272.50093 -330.01525 0 1381400 -330.01678 -330.01678 -1.1106738 4.3417204 -3.7654129 -3.908329 -330.01678 0 1381500 -330.01678 -330.01678 1.1046629 1.1968787 0.43246825 1.6846417 -330.01678 0 1381600 -330.01678 -330.01678 1.3025343 1.8202239 1.3262371 0.761142 -330.01678 0 1381700 -330.01678 -330.01678 -0.0033541399 0.010715949 -0.29983812 0.27905975 -330.01678 0 1381800 -330.01678 -330.01678 0.31501402 0.36182928 0.22317554 0.36003723 -330.01678 0 1381900 -330.01678 -330.01678 -0.031832082 -0.0080767709 -0.065066079 -0.022353397 -330.01678 0 1382000 -330.01678 -330.01678 -8.2667434e-06 0.0042547234 -0.024407282 0.020127758 -330.01678 0 1382100 -330.01678 -330.01678 3.6994089e-05 3.355945e-05 3.3582304e-05 4.3840511e-05 -330.01678 0 1382200 -330.01678 -330.01678 -5.5378827e-06 -5.2987863e-06 -5.229182e-06 -6.0856799e-06 -330.01678 0 1382298 -330.01678 -330.01678 4.1057861e-09 4.7705724e-09 -1.0711082e-09 8.6178941e-09 -330.01678 0 Loop time of 0.814672 on 1 procs for 1002 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.014751301 -330.016780369 -330.016780369 Force two-norm initial, final = 0.732878 2.18337e-11 Force max component initial, final = 0.69577 1.06867e-11 Final line search alpha, max atom move = 1 1.06867e-11 Iterations, force evaluations = 1002 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68641 | 0.68641 | 0.68641 | 0.0 | 84.26 Neigh | 0.022579 | 0.022579 | 0.022579 | 0.0 | 2.77 Comm | 0.024783 | 0.024783 | 0.024783 | 0.0 | 3.04 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.02 Modify | 0.0010355 | 0.0010355 | 0.0010355 | 0.0 | 0.13 Other | | 0.07967 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 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 : 1382298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1382298 -329.98312 -329.98312 155.78801 -23.697761 66.936768 424.12504 -329.98312 0 1382300 -329.98323 -329.98323 -10.353084 11.45847 13.972 -56.489722 -329.98323 0 1382400 -329.98426 -329.98426 12.549885 14.341926 30.555724 -7.2479961 -329.98426 0 1382500 -329.98427 -329.98427 -0.66326754 -0.30196552 -0.52153188 -1.1663052 -329.98427 0 1382600 -329.98427 -329.98427 -0.29922144 -0.1444647 -0.31580228 -0.43739734 -329.98427 0 1382700 -329.98427 -329.98427 -0.43384802 -0.34470135 -0.73715472 -0.21968798 -329.98427 0 1382800 -329.98427 -329.98427 -0.00059449135 -0.0003185029 -0.00065749511 -0.00080747603 -329.98427 0 1382900 -329.98427 -329.98427 -0.0001265207 -0.00024057781 -0.00020343638 6.4452095e-05 -329.98427 0 1382984 -329.98427 -329.98427 -3.6641964e-05 -2.1679085e-05 -4.8375512e-05 -3.9871295e-05 -329.98427 0 Loop time of 0.723429 on 1 procs for 686 steps with 116 atoms 83.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.983117236 -329.984266144 -329.984266144 Force two-norm initial, final = 0.552215 9.92337e-08 Force max component initial, final = 0.526063 6.001e-08 Final line search alpha, max atom move = 1 6.001e-08 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60266 | 0.60266 | 0.60266 | 0.0 | 83.31 Neigh | 0.023654 | 0.023654 | 0.023654 | 0.0 | 3.27 Comm | 0.035726 | 0.035726 | 0.035726 | 0.0 | 4.94 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00076437 | 0.00076437 | 0.00076437 | 0.0 | 0.11 Other | | 0.06051 | | | 8.36 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: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 Neighbor list builds = 54 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1382984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1382984 -329.96211 -329.96211 106.80609 -0.73794522 41.903984 279.25222 -329.96211 0 1383000 -329.96254 -329.96254 9.1389643 -21.449383 58.819643 -9.9533668 -329.96254 0 1383100 -329.9626 -329.9626 2.2090625 3.659377 2.6964225 0.27138796 -329.9626 0 1383200 -329.9626 -329.9626 0.68371979 0.84635962 0.80917052 0.39562921 -329.9626 0 1383300 -329.9626 -329.9626 0.052638294 0.019846024 0.061578066 0.076490792 -329.9626 0 1383400 -329.9626 -329.9626 0.00019486485 -0.001165254 -0.0021054367 0.0038552853 -329.9626 0 1383500 -329.9626 -329.9626 5.4867547e-05 -0.00031410622 0.00011111616 0.00036759269 -329.9626 0 1383600 -329.9626 -329.9626 2.3906601e-06 -6.994729e-06 3.2891494e-06 1.087756e-05 -329.9626 0 1383700 -329.9626 -329.9626 4.2099858e-10 -6.7458696e-09 -1.654461e-08 2.4553475e-08 -329.9626 0 1383800 -329.9626 -329.9626 1.330439e-09 1.3946345e-09 8.2199258e-10 1.7746899e-09 -329.9626 0 1383807 -329.9626 -329.9626 -5.0977465e-09 1.088391e-08 -7.3222924e-09 -1.8854857e-08 -329.9626 0 Loop time of 0.66517 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 = -329.96210779 -329.962601038 -329.962601038 Force two-norm initial, final = 0.362243 2.92146e-11 Force max component initial, final = 0.346415 2.33891e-11 Final line search alpha, max atom move = 1 2.33891e-11 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55827 | 0.55827 | 0.55827 | 0.0 | 83.93 Neigh | 0.020657 | 0.020657 | 0.020657 | 0.0 | 3.11 Comm | 0.020417 | 0.020417 | 0.020417 | 0.0 | 3.07 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.03 Modify | 0.00087261 | 0.00087261 | 0.00087261 | 0.0 | 0.13 Other | | 0.06479 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 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 : 1383807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1383807 -329.9525 -329.9525 50.331627 6.8031661 17.835659 126.35605 -329.9525 0 1383900 -329.9526 -329.9526 -1.3319076 -2.0300662 2.1429792 -4.1086357 -329.9526 0 1384000 -329.9526 -329.9526 -0.044550465 -0.02122194 -0.046614955 -0.0658145 -329.9526 0 1384100 -329.9526 -329.9526 0.011588776 -0.032547867 0.027318716 0.039995479 -329.9526 0 1384200 -329.9526 -329.9526 0.00037786483 -0.040062283 0.057449422 -0.016253544 -329.9526 0 1384300 -329.9526 -329.9526 -0.00012354074 -0.0036446956 0.0016571144 0.001616959 -329.9526 0 1384383 -329.9526 -329.9526 0.0011157269 0.0010735027 0.00086576621 0.0014079118 -329.9526 0 Loop time of 0.472598 on 1 procs for 576 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.952496413 -329.952599248 -329.952599248 Force two-norm initial, final = 0.163719 2.46304e-06 Force max component initial, final = 0.15676 1.74667e-06 Final line search alpha, max atom move = 1 1.74667e-06 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40006 | 0.40006 | 0.40006 | 0.0 | 84.65 Neigh | 0.010588 | 0.010588 | 0.010588 | 0.0 | 2.24 Comm | 0.01442 | 0.01442 | 0.01442 | 0.0 | 3.05 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00058866 | 0.00058866 | 0.00058866 | 0.0 | 0.12 Other | | 0.04685 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 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 : 1384383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1384383 -329.9546 -329.9546 -13.662436 -3.6689483 -5.6801678 -31.638191 -329.9546 0 1384400 -329.95462 -329.95462 -0.23502407 0.31539766 0.31966757 -1.3401375 -329.95462 0 1384500 -329.95463 -329.95463 -0.32967322 -0.217242 -0.32090958 -0.45086808 -329.95463 0 1384600 -329.95463 -329.95463 -0.059659967 -0.054020961 -0.043608961 -0.08134998 -329.95463 0 1384700 -329.95463 -329.95463 -0.13288909 -0.037857351 -0.17276688 -0.18804305 -329.95463 0 1384800 -329.95463 -329.95463 -0.015764751 0.097094082 0.034678013 -0.17906635 -329.95463 0 1384838 -329.95463 -329.95463 0.037212139 0.019655024 0.048359258 0.043622133 -329.95463 0 Loop time of 0.36833 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 = -329.954600951 -329.954626699 -329.954626699 Force two-norm initial, final = 0.0458888 8.56912e-05 Force max component initial, final = 0.0392527 5.99974e-05 Final line search alpha, max atom move = 1 5.99974e-05 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3146 | 0.3146 | 0.3146 | 0.0 | 85.41 Neigh | 0.0054822 | 0.0054822 | 0.0054822 | 0.0 | 1.49 Comm | 0.011102 | 0.011102 | 0.011102 | 0.0 | 3.01 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.03 Modify | 0.00048614 | 0.00048614 | 0.00048614 | 0.0 | 0.13 Other | | 0.03656 | | | 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: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1384838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1384838 -329.96818 -329.96818 -73.332856 -5.9555914 -29.141551 -184.90143 -329.96818 0 1384900 -329.96845 -329.96845 4.5964868 -0.31680868 4.5408358 9.5654334 -329.96845 0 1385000 -329.96845 -329.96845 1.9526429 2.6961914 1.7263039 1.4354334 -329.96845 0 1385100 -329.96845 -329.96845 9.8141174e-06 -0.0022405304 -0.00018283726 0.00245281 -329.96845 0 1385200 -329.96845 -329.96845 -0.00022419123 -0.00026756799 -0.00019107792 -0.0002139278 -329.96845 0 1385300 -329.96845 -329.96845 -4.1159967e-08 3.456352e-07 -6.2990633e-08 -4.0612447e-07 -329.96845 0 Loop time of 0.368031 on 1 procs for 462 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.968177267 -329.968451483 -329.968451483 Force two-norm initial, final = 0.242589 6.70942e-10 Force max component initial, final = 0.2294 5.03866e-10 Final line search alpha, max atom move = 1 5.03866e-10 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31251 | 0.31251 | 0.31251 | 0.0 | 84.91 Neigh | 0.0079713 | 0.0079713 | 0.0079713 | 0.0 | 2.17 Comm | 0.010973 | 0.010973 | 0.010973 | 0.0 | 2.98 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.02 Modify | 0.00046897 | 0.00046897 | 0.00046897 | 0.0 | 0.13 Other | | 0.03604 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1385300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1385300 -329.99258 -329.99258 -124.16306 9.8339795 -53.12987 -329.19328 -329.99258 0 1385400 -329.99338 -329.99338 -8.8135673 -0.630794 -30.043401 4.233493 -329.99338 0 1385500 -329.99338 -329.99338 0.31273632 -0.14044253 0.51050122 0.56815026 -329.99338 0 1385600 -329.99338 -329.99338 0.022912524 -0.03597054 0.0905485 0.014159613 -329.99338 0 1385700 -329.99338 -329.99338 0.0025581966 0.0053581562 -0.0016926477 0.0040090814 -329.99338 0 1385713 -329.99338 -329.99338 -0.0030051096 -0.0024420168 -0.0029254667 -0.0036478453 -329.99338 0 Loop time of 0.385264 on 1 procs for 413 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.992578676 -329.993384513 -329.993384513 Force two-norm initial, final = 0.430092 6.57505e-06 Force max component initial, final = 0.408391 4.52558e-06 Final line search alpha, max atom move = 1 4.52558e-06 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30482 | 0.30482 | 0.30482 | 0.0 | 79.12 Neigh | 0.031765 | 0.031765 | 0.031765 | 0.0 | 8.24 Comm | 0.012393 | 0.012393 | 0.012393 | 0.0 | 3.22 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00043058 | 0.00043058 | 0.00043058 | 0.0 | 0.11 Other | | 0.03579 | | | 9.29 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: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 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 : 1385713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1385713 -330.02708 -330.02708 -172.37088 26.9441 -77.090342 -466.96639 -330.02708 0 1385800 -330.02865 -330.02865 12.315088 -10.034621 15.781552 31.198332 -330.02865 0 1385900 -330.02867 -330.02867 0.20225503 0.22015411 -0.55479416 0.94140513 -330.02867 0 1386000 -330.02867 -330.02867 0.070894657 0.0035045057 0.10082445 0.10835501 -330.02867 0 1386100 -330.02867 -330.02867 -0.0053912725 -0.092844404 0.052619647 0.02405094 -330.02867 0 1386200 -330.02867 -330.02867 -0.0016106369 -0.00081112976 -0.002269811 -0.0017509698 -330.02867 0 1386300 -330.02867 -330.02867 -5.3851765e-07 1.418789e-05 -9.4946203e-06 -6.3088231e-06 -330.02867 0 1386400 -330.02867 -330.02867 -4.891774e-09 4.3697703e-07 -3.8809265e-07 -6.3559697e-08 -330.02867 0 1386423 -330.02867 -330.02867 3.3696532e-08 -2.6076033e-08 2.3351991e-08 1.0381364e-07 -330.02867 0 Loop time of 0.607816 on 1 procs for 710 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.027077083 -330.028668339 -330.028668339 Force two-norm initial, final = 0.609852 1.61391e-10 Force max component initial, final = 0.579247 1.28782e-10 Final line search alpha, max atom move = 1 1.28782e-10 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50399 | 0.50399 | 0.50399 | 0.0 | 82.92 Neigh | 0.025421 | 0.025421 | 0.025421 | 0.0 | 4.18 Comm | 0.01891 | 0.01891 | 0.01891 | 0.0 | 3.11 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.02 Modify | 0.0007658 | 0.0007658 | 0.0007658 | 0.0 | 0.13 Other | | 0.0586 | | | 9.64 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: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 1386423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1386423 -330.07096 -330.07096 -216.91858 41.847638 -98.036377 -594.567 -330.07096 0 1386500 -330.07351 -330.07351 -10.28827 -9.4011034 -4.0474309 -17.416276 -330.07351 0 1386600 -330.07353 -330.07353 2.7188886 3.4157243 3.2729152 1.4680265 -330.07353 0 1386700 -330.07353 -330.07353 -0.07343621 -0.17280736 -0.4040616 0.35656032 -330.07353 0 1386800 -330.07353 -330.07353 0.14001206 -0.0087524452 0.68495874 -0.25617011 -330.07353 0 1386900 -330.07353 -330.07353 -0.0071631096 -0.0026689881 -0.015279474 -0.0035408671 -330.07353 0 1387000 -330.07353 -330.07353 0.00024115892 0.00035304866 -7.06053e-05 0.00044103339 -330.07353 0 1387087 -330.07353 -330.07353 -8.4157602e-07 -1.399407e-06 -8.15211e-07 -3.1011004e-07 -330.07353 0 Loop time of 0.586254 on 1 procs for 664 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.070955947 -330.073528772 -330.073528772 Force two-norm initial, final = 0.775992 2.71759e-09 Force max component initial, final = 0.737418 1.73512e-09 Final line search alpha, max atom move = 1 1.73512e-09 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47829 | 0.47829 | 0.47829 | 0.0 | 81.58 Neigh | 0.031506 | 0.031506 | 0.031506 | 0.0 | 5.37 Comm | 0.018673 | 0.018673 | 0.018673 | 0.0 | 3.19 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00069833 | 0.00069833 | 0.00069833 | 0.0 | 0.12 Other | | 0.05697 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 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 : 1387087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1387087 -330.12288 -330.12288 -249.66115 63.362952 -112.92652 -699.41988 -330.12288 0 1387100 -330.12606 -330.12606 -4.9121395 -9.5483609 -15.406073 10.218016 -330.12606 0 1387200 -330.12645 -330.12645 -28.350953 -39.273749 -15.796262 -29.982848 -330.12645 0 1387300 -330.12648 -330.12648 -0.14992625 1.3022269 -0.42453297 -1.3274727 -330.12648 0 1387400 -330.12648 -330.12648 -0.16287576 -0.1848219 -0.3169736 0.013168222 -330.12648 0 1387500 -330.12648 -330.12648 -0.020820336 0.0090545969 0.01703232 -0.088547925 -330.12648 0 1387600 -330.12648 -330.12648 0.0058417784 -0.033220773 0.037610607 0.013135501 -330.12648 0 1387700 -330.12648 -330.12648 -0.0022637754 -0.0041095022 0.001838888 -0.0045207119 -330.12648 0 1387714 -330.12648 -330.12648 -0.0046369568 -0.002940027 -0.0064850333 -0.0044858101 -330.12648 0 Loop time of 0.541687 on 1 procs for 627 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.122884482 -330.126479827 -330.126479827 Force two-norm initial, final = 0.912959 1.04751e-05 Force max component initial, final = 0.867299 8.04012e-06 Final line search alpha, max atom move = 1 8.04012e-06 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43537 | 0.43537 | 0.43537 | 0.0 | 80.37 Neigh | 0.03817 | 0.03817 | 0.03817 | 0.0 | 7.05 Comm | 0.017358 | 0.017358 | 0.017358 | 0.0 | 3.20 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.03 Modify | 0.00065517 | 0.00065517 | 0.00065517 | 0.0 | 0.12 Other | | 0.04999 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 103 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1387714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1387714 -330.18027 -330.18027 -268.17738 85.342419 -122.41304 -767.46151 -330.18027 0 1387800 -330.18468 -330.18468 5.3332352 -6.7709357 15.967109 6.8035319 -330.18468 0 1387900 -330.18471 -330.18471 0.40400981 0.27645435 0.59578447 0.33979061 -330.18471 0 1388000 -330.18471 -330.18471 -0.12917843 -0.12861832 -0.24693975 -0.011977221 -330.18471 0 1388097 -330.18471 -330.18471 0.0039903019 0.0050265262 0.0031583282 0.0037860512 -330.18471 0 Loop time of 0.324881 on 1 procs for 383 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.180265521 -330.184707301 -330.184707301 Force two-norm initial, final = 1.00322 1.5948e-05 Force max component initial, final = 0.951468 6.22892e-06 Final line search alpha, max atom move = 1 6.22892e-06 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2532 | 0.2532 | 0.2532 | 0.0 | 77.94 Neigh | 0.032019 | 0.032019 | 0.032019 | 0.0 | 9.86 Comm | 0.010688 | 0.010688 | 0.010688 | 0.0 | 3.29 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.02 Modify | 0.00034547 | 0.00034547 | 0.00034547 | 0.0 | 0.11 Other | | 0.02858 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14736 ave 14736 max 14736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14736 Ave neighs/atom = 127.034 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 : 1388097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1388097 -330.23903 -330.23903 -271.84139 96.481145 -127.41016 -784.59517 -330.23903 0 1388100 -330.23965 -330.23965 304.43943 -14.637753 280.94489 647.01116 -330.23965 0 1388200 -330.24385 -330.24385 8.9885881 -1.5590238 10.116725 18.408063 -330.24385 0 1388300 -330.24388 -330.24388 -0.43788555 -1.2469731 -0.5653275 0.49864392 -330.24388 0 1388400 -330.24388 -330.24388 -0.33903777 -0.53990246 -0.045885672 -0.43132517 -330.24388 0 1388458 -330.24388 -330.24388 -0.00116895 0.016869582 0.055663658 -0.07604009 -330.24388 0 Loop time of 0.349133 on 1 procs for 361 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.239026659 -330.243884821 -330.243884821 Force two-norm initial, final = 1.02797 0.000135258 Force max component initial, final = 0.972489 9.42692e-05 Final line search alpha, max atom move = 1 9.42692e-05 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26123 | 0.26123 | 0.26123 | 0.0 | 74.82 Neigh | 0.04483 | 0.04483 | 0.04483 | 0.0 | 12.84 Comm | 0.011945 | 0.011945 | 0.011945 | 0.0 | 3.42 Output | 7.534e-05 | 7.534e-05 | 7.534e-05 | 0.0 | 0.02 Modify | 0.00040984 | 0.00040984 | 0.00040984 | 0.0 | 0.12 Other | | 0.03065 | | | 8.78 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: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 104 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1388458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1388458 -330.29349 -330.29349 -256.02087 94.98522 -125.60246 -737.44536 -330.29349 0 1388500 -330.29786 -330.29786 0.0016607693 -1.6377329 -8.9362942 10.579009 -330.29786 0 1388600 -330.29808 -330.29808 0.16366133 -5.1615085 0.20346085 5.4490316 -330.29808 0 1388700 -330.29808 -330.29808 0.98781454 1.5597203 1.0020368 0.40168654 -330.29808 0 1388800 -330.29808 -330.29808 0.41285874 -0.0027378102 0.79997582 0.44133822 -330.29808 0 1388900 -330.29808 -330.29808 -0.037882533 -0.040837516 -0.069400411 -0.003409674 -330.29808 0 1389000 -330.29808 -330.29808 -7.321941e-05 -0.0054949156 0.0031360635 0.0021391938 -330.29808 0 1389100 -330.29808 -330.29808 -1.6646956e-06 -2.566948e-06 -1.6011321e-06 -8.2600667e-07 -330.29808 0 1389200 -330.29808 -330.29808 -6.5775473e-07 -6.6648972e-07 -8.2687645e-07 -4.7989803e-07 -330.29808 0 1389300 -330.29808 -330.29808 1.1497222e-08 7.9777965e-09 4.7368307e-08 -2.0854439e-08 -330.29808 0 1389326 -330.29808 -330.29808 -5.3128034e-10 -1.0711521e-09 -1.1389315e-09 6.1624262e-10 -330.29808 0 Loop time of 0.759819 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 = -330.29349384 -330.298083024 -330.298083024 Force two-norm initial, final = 0.969145 3.49217e-12 Force max component initial, final = 0.913842 1.41118e-12 Final line search alpha, max atom move = 1 1.41118e-12 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62761 | 0.62761 | 0.62761 | 0.0 | 82.60 Neigh | 0.033757 | 0.033757 | 0.033757 | 0.0 | 4.44 Comm | 0.023607 | 0.023607 | 0.023607 | 0.0 | 3.11 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.02 Modify | 0.00089145 | 0.00089145 | 0.00089145 | 0.0 | 0.12 Other | | 0.07377 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 88 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1389326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1389326 -330.3365 -330.3365 -212.68448 84.875898 -112.90414 -610.02519 -330.3365 0 1389400 -330.33989 -330.33989 -1.6073578 -0.88282938 0.20345656 -4.1427007 -330.33989 0 1389500 -330.33995 -330.33995 0.023021347 -0.056226608 2.4628957 -2.337605 -330.33995 0 1389600 -330.33995 -330.33995 0.32565491 -0.6391727 0.21046073 1.4056767 -330.33995 0 1389700 -330.33995 -330.33995 -0.027832445 -0.06378765 -0.0043977486 -0.015311937 -330.33995 0 1389800 -330.33995 -330.33995 0.00016436754 0.00022426207 0.00036958177 -0.00010074122 -330.33995 0 1389900 -330.33995 -330.33995 -2.348086e-06 -7.5491028e-06 -1.6220222e-06 2.126867e-06 -330.33995 0 1389915 -330.33995 -330.33995 -9.6300282e-07 -7.955608e-08 -1.6479756e-06 -1.1614767e-06 -330.33995 0 Loop time of 0.478827 on 1 procs for 589 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.336495433 -330.33994945 -330.33994945 Force two-norm initial, final = 0.80578 4.50188e-09 Force max component initial, final = 0.755783 2.04155e-09 Final line search alpha, max atom move = 1 2.04155e-09 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38245 | 0.38245 | 0.38245 | 0.0 | 79.87 Neigh | 0.037604 | 0.037604 | 0.037604 | 0.0 | 7.85 Comm | 0.015302 | 0.015302 | 0.015302 | 0.0 | 3.20 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00056934 | 0.00056934 | 0.00056934 | 0.0 | 0.12 Other | | 0.04278 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 100 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 : 1389915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1389915 -330.36023 -330.36023 -128.05113 74.906029 -84.344162 -374.71524 -330.36023 0 1390000 -330.36174 -330.36174 -10.676838 -13.018884 -8.5461549 -10.465474 -330.36174 0 1390100 -330.36177 -330.36177 0.59937405 0.30795848 1.4067066 0.083457077 -330.36177 0 1390200 -330.36177 -330.36177 -0.074944782 -0.25995717 0.090045326 -0.054922504 -330.36177 0 1390300 -330.36177 -330.36177 0.021849846 0.089470345 0.28937195 -0.31329276 -330.36177 0 1390400 -330.36177 -330.36177 -0.010730235 -0.012046022 -0.010968719 -0.0091759633 -330.36177 0 1390500 -330.36177 -330.36177 -3.9630628e-05 0.00040627191 -0.00039360524 -0.00013155856 -330.36177 0 1390600 -330.36177 -330.36177 -0.00017564817 -0.00017281661 -0.00014013374 -0.00021399418 -330.36177 0 1390676 -330.36177 -330.36177 -9.4965008e-07 -8.2749791e-07 -1.0494901e-06 -9.7196221e-07 -330.36177 0 Loop time of 0.656752 on 1 procs for 761 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 = -330.360231832 -330.361774261 -330.361774261 Force two-norm initial, final = 0.504622 2.23755e-09 Force max component initial, final = 0.464165 1.29997e-09 Final line search alpha, max atom move = 1 1.29997e-09 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54371 | 0.54371 | 0.54371 | 0.0 | 82.79 Neigh | 0.028317 | 0.028317 | 0.028317 | 0.0 | 4.31 Comm | 0.020295 | 0.020295 | 0.020295 | 0.0 | 3.09 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00075579 | 0.00075579 | 0.00075579 | 0.0 | 0.12 Other | | 0.06355 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 69 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1390676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1390676 -330.35831 -330.35831 28.09361 89.961945 -37.579632 31.898517 -330.35831 0 1390700 -330.35852 -330.35852 -0.25812348 -9.7546956 -26.333471 35.313796 -330.35852 0 1390800 -330.35855 -330.35855 -7.6973008 -6.7209422 -9.8015937 -6.5693664 -330.35855 0 1390900 -330.35855 -330.35855 -1.2532401 -0.43896737 -2.9412547 -0.37949815 -330.35855 0 1391000 -330.35855 -330.35855 -0.71622367 -1.4524178 -0.92173012 0.22547688 -330.35855 0 1391100 -330.35856 -330.35856 -0.0011436573 0.0058180612 0.0048086982 -0.014057731 -330.35856 0 1391200 -330.35856 -330.35856 -0.0040061264 -0.0034878192 -0.0049963697 -0.0035341904 -330.35856 0 1391300 -330.35856 -330.35856 0.00029969255 -2.1728856e-05 0.00028758619 0.00063322031 -330.35856 0 1391400 -330.35856 -330.35856 1.6024226e-07 -1.6731613e-06 4.6436393e-07 1.6895241e-06 -330.35856 0 1391429 -330.35856 -330.35856 1.3970795e-08 5.8085724e-09 1.2675947e-08 2.3427864e-08 -330.35856 0 Loop time of 0.626896 on 1 procs for 753 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.358306584 -330.358555071 -330.358555071 Force two-norm initial, final = 0.138985 3.83474e-10 Force max component initial, final = 0.111424 8.80033e-11 Final line search alpha, max atom move = 1 8.80033e-11 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52884 | 0.52884 | 0.52884 | 0.0 | 84.36 Neigh | 0.017093 | 0.017093 | 0.017093 | 0.0 | 2.73 Comm | 0.018993 | 0.018993 | 0.018993 | 0.0 | 3.03 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.03 Modify | 0.00080323 | 0.00080323 | 0.00080323 | 0.0 | 0.13 Other | | 0.061 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 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 : 1391429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1391429 -330.32703 -330.32703 245.27464 128.5046 13.578865 593.74044 -330.32703 0 1391500 -330.32979 -330.32979 1.6051156 5.6770065 -0.29447025 -0.56718953 -330.32979 0 1391600 -330.32984 -330.32984 -1.856422 -2.0873551 -1.7262102 -1.7557008 -330.32984 0 1391700 -330.32984 -330.32984 0.1046577 -0.031968861 0.24336525 0.10257671 -330.32984 0 1391800 -330.32984 -330.32984 0.14216343 0.15956308 0.13241884 0.13450837 -330.32984 0 1391900 -330.32984 -330.32984 0.0072241746 0.012271159 -0.013893493 0.023294857 -330.32984 0 1392000 -330.32984 -330.32984 0.00033279644 0.00010060337 0.0023549658 -0.0014571799 -330.32984 0 1392100 -330.32984 -330.32984 1.7052639e-05 0.00018412172 -0.00030487723 0.00017191343 -330.32984 0 1392200 -330.32984 -330.32984 -2.2236433e-07 3.7973608e-06 -3.4400816e-06 -1.0243723e-06 -330.32984 0 1392300 -330.32984 -330.32984 5.851265e-09 7.4900348e-09 1.9486862e-09 8.115074e-09 -330.32984 0 1392314 -330.32984 -330.32984 -1.3829002e-09 1.4295347e-10 -4.6700449e-10 -3.8246495e-09 -330.32984 0 Loop time of 0.768855 on 1 procs for 885 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.327032364 -330.329840851 -330.329840851 Force two-norm initial, final = 0.782258 5.4938e-12 Force max component initial, final = 0.735402 4.73663e-12 Final line search alpha, max atom move = 1 4.73663e-12 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63725 | 0.63725 | 0.63725 | 0.0 | 82.88 Neigh | 0.0322 | 0.0322 | 0.0322 | 0.0 | 4.19 Comm | 0.023805 | 0.023805 | 0.023805 | 0.0 | 3.10 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.02 Modify | 0.00092793 | 0.00092793 | 0.00092793 | 0.0 | 0.12 Other | | 0.0745 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3426 ave 3426 max 3426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 Neighbor list builds = 78 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1392314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1392314 -330.2733 -330.2733 347.65808 87.089677 40.09354 915.79103 -330.2733 0 1392400 -330.27928 -330.27928 0.73242275 5.2655587 -4.8208759 1.7525854 -330.27928 0 1392500 -330.27931 -330.27931 1.2443721 0.49507611 0.66907745 2.5689628 -330.27931 0 1392600 -330.27931 -330.27931 0.29654207 -0.55656531 0.74968664 0.69650487 -330.27931 0 1392700 -330.27931 -330.27931 -0.012420232 -0.070636819 -0.031754202 0.065130325 -330.27931 0 1392800 -330.27931 -330.27931 -6.347458e-05 0.0002019098 -0.00080230936 0.00040997582 -330.27931 0 1392900 -330.27931 -330.27931 -2.651616e-05 -2.9939163e-05 -2.2876645e-05 -2.6732672e-05 -330.27931 0 1393000 -330.27931 -330.27931 -9.3345609e-08 -4.9842928e-07 -6.6581507e-07 8.8420752e-07 -330.27931 0 1393040 -330.27931 -330.27931 -2.7350269e-08 -3.0896744e-08 -4.8165944e-09 -4.6337469e-08 -330.27931 0 Loop time of 0.853936 on 1 procs for 726 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 = -330.273301402 -330.279305928 -330.279305928 Force two-norm initial, final = 1.186 1.31062e-10 Force max component initial, final = 1.13451 5.7393e-11 Final line search alpha, max atom move = 1 5.7393e-11 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68162 | 0.68162 | 0.68162 | 0.0 | 79.82 Neigh | 0.02978 | 0.02978 | 0.02978 | 0.0 | 3.49 Comm | 0.040343 | 0.040343 | 0.040343 | 0.0 | 4.72 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00077772 | 0.00077772 | 0.00077772 | 0.0 | 0.09 Other | | 0.1013 | | | 11.86 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: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 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 : 1393040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1393040 -330.20604 -330.20604 378.74653 18.424379 51.324858 1066.4903 -330.20604 0 1393100 -330.21363 -330.21363 10.256596 12.06 8.5273423 10.182445 -330.21363 0 1393200 -330.2138 -330.2138 0.65946891 0.13562276 1.5909159 0.25186809 -330.2138 0 1393300 -330.2138 -330.2138 -0.3675944 -0.23083809 0.40602595 -1.2779711 -330.2138 0 1393400 -330.21381 -330.21381 -0.25943833 0.45221007 0.14984338 -1.3803684 -330.21381 0 1393500 -330.21381 -330.21381 -0.70512253 -0.60786969 -0.92055712 -0.58694077 -330.21381 0 1393600 -330.21381 -330.21381 -0.089824219 0.050991504 -0.048504186 -0.27195998 -330.21381 0 1393700 -330.21381 -330.21381 0.038500504 0.047080812 -0.025656274 0.094076974 -330.21381 0 1393800 -330.21381 -330.21381 0.037871107 0.02368518 0.059148171 0.03077997 -330.21381 0 1393900 -330.21381 -330.21381 0.0017957383 0.0014131324 0.0014254375 0.0025486451 -330.21381 0 1394000 -330.21381 -330.21381 7.7079138e-05 0.0003480504 0.00032158222 -0.0004383952 -330.21381 0 1394021 -330.21381 -330.21381 -6.9527889e-05 0.00022806493 -0.0002321934 -0.0002044552 -330.21381 0 Loop time of 0.81968 on 1 procs for 981 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.206038553 -330.213805605 -330.213805605 Force two-norm initial, final = 1.37584 5.08856e-07 Force max component initial, final = 1.32152 2.87793e-07 Final line search alpha, max atom move = 1 2.87793e-07 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67295 | 0.67295 | 0.67295 | 0.0 | 82.10 Neigh | 0.043317 | 0.043317 | 0.043317 | 0.0 | 5.28 Comm | 0.025588 | 0.025588 | 0.025588 | 0.0 | 3.12 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.00095892 | 0.00095892 | 0.00095892 | 0.0 | 0.12 Other | | 0.0767 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 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 : 1394021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1394021 -330.13219 -330.13219 379.12952 -38.321645 56.074772 1119.6354 -330.13219 0 1394100 -330.14039 -330.14039 11.998107 8.5329674 20.464467 6.996887 -330.14039 0 1394200 -330.14045 -330.14045 -0.91107926 -0.66791371 -0.31750403 -1.74782 -330.14045 0 1394300 -330.14045 -330.14045 -0.96594778 -1.174813 -0.48857724 -1.2344531 -330.14045 0 1394400 -330.14045 -330.14045 -0.44835825 -0.37049527 -0.51237121 -0.46220827 -330.14045 0 1394500 -330.14045 -330.14045 0.016930616 0.064169378 -0.10995113 0.096573596 -330.14045 0 1394600 -330.14045 -330.14045 0.014182151 -0.018897474 -0.0052939991 0.066737927 -330.14045 0 1394700 -330.14045 -330.14045 0.020260191 -0.0058350904 0.074577397 -0.0079617348 -330.14045 0 1394800 -330.14045 -330.14045 0.0035035332 0.0020362611 0.003323994 0.0051503446 -330.14045 0 1394896 -330.14045 -330.14045 -6.4099489e-06 -0.00018182175 -0.00014963064 0.00031222255 -330.14045 0 Loop time of 0.706315 on 1 procs for 875 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.132185648 -330.140448049 -330.140448049 Force two-norm initial, final = 1.44457 4.93139e-07 Force max component initial, final = 1.38775 3.86896e-07 Final line search alpha, max atom move = 1 3.86896e-07 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58406 | 0.58406 | 0.58406 | 0.0 | 82.69 Neigh | 0.033004 | 0.033004 | 0.033004 | 0.0 | 4.67 Comm | 0.021874 | 0.021874 | 0.021874 | 0.0 | 3.10 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00088215 | 0.00088215 | 0.00088215 | 0.0 | 0.12 Other | | 0.06634 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 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 : 1394896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1394896 -330.05757 -330.05757 367.49817 -68.062518 59.771482 1110.7855 -330.05757 0 1394900 -330.05966 -330.05966 -347.06639 -675.09444 -915.21394 549.1092 -330.05966 0 1395000 -330.06542 -330.06542 -3.8094997 -6.2457024 -3.6656636 -1.5171332 -330.06542 0 1395100 -330.06544 -330.06544 -0.69051491 -0.1792932 -0.83211405 -1.0601375 -330.06544 0 1395200 -330.06544 -330.06544 0.071438706 0.11837644 -0.082104602 0.17804428 -330.06544 0 1395300 -330.06544 -330.06544 0.0024572334 0.0084158287 0.0099544111 -0.01099854 -330.06544 0 1395400 -330.06544 -330.06544 -0.00012382865 -0.0030899335 0.0008860039 0.0018324437 -330.06544 0 1395409 -330.06544 -330.06544 3.7600809e-06 -0.0019641765 0.0012632875 0.00071216925 -330.06544 0 Loop time of 0.43466 on 1 procs for 513 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.057570183 -330.065443776 -330.065443776 Force two-norm initial, final = 1.43405 5.2948e-06 Force max component initial, final = 1.37715 2.43644e-06 Final line search alpha, max atom move = 1 2.43644e-06 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34811 | 0.34811 | 0.34811 | 0.0 | 80.09 Neigh | 0.03226 | 0.03226 | 0.03226 | 0.0 | 7.42 Comm | 0.013812 | 0.013812 | 0.013812 | 0.0 | 3.18 Output | 9.5367e-05 | 9.5367e-05 | 9.5367e-05 | 0.0 | 0.02 Modify | 0.00050664 | 0.00050664 | 0.00050664 | 0.0 | 0.12 Other | | 0.03988 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 83 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1395409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1395409 -329.98691 -329.98691 350.24187 -70.205529 64.157142 1056.774 -329.98691 0 1395500 -329.99381 -329.99381 -1.0545083 -3.7920663 3.5193113 -2.8907701 -329.99381 0 1395600 -329.99383 -329.99383 0.096123204 0.89037029 -1.0240531 0.42205238 -329.99383 0 1395700 -329.99383 -329.99383 -0.29929452 -0.24883953 -0.62852149 -0.020522547 -329.99383 0 1395800 -329.99383 -329.99383 0.020079639 0.02309338 -0.074468211 0.11161375 -329.99383 0 1395827 -329.99383 -329.99383 -0.022660267 -0.022797607 0.018404484 -0.063587678 -329.99383 0 Loop time of 0.38954 on 1 procs for 418 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.986910282 -329.993832883 -329.993832883 Force two-norm initial, final = 1.36401 8.70561e-05 Force max component initial, final = 1.31054 7.88426e-05 Final line search alpha, max atom move = 1 7.88426e-05 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31138 | 0.31138 | 0.31138 | 0.0 | 79.94 Neigh | 0.026597 | 0.026597 | 0.026597 | 0.0 | 6.83 Comm | 0.012764 | 0.012764 | 0.012764 | 0.0 | 3.28 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.02 Modify | 0.00050592 | 0.00050592 | 0.00050592 | 0.0 | 0.13 Other | | 0.03821 | | | 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: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 65 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1395827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1395827 -329.92367 -329.92367 324.26794 -58.474946 66.657863 964.6209 -329.92367 0 1395900 -329.92925 -329.92925 2.7759103 1.5800579 2.7531709 3.9945019 -329.92925 0 1396000 -329.9293 -329.9293 0.42948481 0.12721897 0.64685142 0.51438404 -329.9293 0 1396100 -329.9293 -329.9293 -0.44180205 -0.68992698 -0.77700098 0.14152182 -329.9293 0 1396200 -329.9293 -329.9293 -0.47020975 -0.73419193 -0.42629904 -0.25013827 -329.9293 0 1396300 -329.9293 -329.9293 -0.052307343 -0.035189479 -0.069601528 -0.052131021 -329.9293 0 1396320 -329.9293 -329.9293 -0.0054145368 -0.0055781244 -0.011279738 0.00061425213 -329.9293 0 Loop time of 0.417318 on 1 procs for 493 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.923666632 -329.929297962 -329.929297962 Force two-norm initial, final = 1.24419 2.54118e-05 Force max component initial, final = 1.19658 1.39955e-05 Final line search alpha, max atom move = 1 1.39955e-05 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32856 | 0.32856 | 0.32856 | 0.0 | 78.73 Neigh | 0.03669 | 0.03669 | 0.03669 | 0.0 | 8.79 Comm | 0.013803 | 0.013803 | 0.013803 | 0.0 | 3.31 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00047493 | 0.00047493 | 0.00047493 | 0.0 | 0.11 Other | | 0.0377 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 91 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 : 1396320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1396320 -329.86974 -329.86974 283.29257 -52.175745 62.795639 839.2578 -329.86974 0 1396400 -329.87389 -329.87389 -1.5643362 6.591955 -5.4803337 -5.8046299 -329.87389 0 1396500 -329.87392 -329.87392 0.7129817 1.4977527 -0.61551219 1.2567046 -329.87392 0 1396600 -329.87392 -329.87392 -0.25564823 -0.14745452 -0.21275541 -0.40673477 -329.87392 0 1396700 -329.87392 -329.87392 0.75291731 0.11307757 1.9664894 0.17918499 -329.87392 0 1396800 -329.87392 -329.87392 0.15027638 0.26109132 -0.042112079 0.2318499 -329.87392 0 1396900 -329.87392 -329.87392 0.030914711 -0.016261092 0.064875411 0.044129815 -329.87392 0 1396907 -329.87392 -329.87392 -0.015720491 -0.037677032 0.027718339 -0.037202781 -329.87392 0 Loop time of 0.498632 on 1 procs for 587 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.86973567 -329.873919406 -329.873919406 Force two-norm initial, final = 1.08216 7.49867e-05 Force max component initial, final = 1.04134 4.67662e-05 Final line search alpha, max atom move = 1 4.67662e-05 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40283 | 0.40283 | 0.40283 | 0.0 | 80.79 Neigh | 0.032264 | 0.032264 | 0.032264 | 0.0 | 6.47 Comm | 0.015954 | 0.015954 | 0.015954 | 0.0 | 3.20 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00064826 | 0.00064826 | 0.00064826 | 0.0 | 0.13 Other | | 0.04682 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 Neighbor list builds = 75 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 : 1396907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1396907 -329.82558 -329.82558 230.59265 -51.569999 52.807156 690.54078 -329.82558 0 1397000 -329.82836 -329.82836 -31.80534 -20.04911 -29.215639 -46.15127 -329.82836 0 1397100 -329.82838 -329.82838 -0.033782653 -0.062602325 0.071186643 -0.10993228 -329.82838 0 1397200 -329.82838 -329.82838 0.20601669 0.31492436 0.18594831 0.1171774 -329.82838 0 1397300 -329.82838 -329.82838 -0.0001022411 8.1282769e-05 0.0014497083 -0.0018377144 -329.82838 0 1397400 -329.82838 -329.82838 -6.1289972e-05 2.9220309e-05 0.00012650298 -0.00033959321 -329.82838 0 1397500 -329.82838 -329.82838 -4.2737857e-06 -3.5985711e-06 -2.5646242e-06 -6.6581619e-06 -329.82838 0 1397600 -329.82838 -329.82838 -1.8356777e-08 -1.9233916e-08 -1.3429718e-08 -2.2406696e-08 -329.82838 0 1397700 -329.82838 -329.82838 -8.0152567e-08 -5.2836344e-08 -1.1285536e-07 -7.4765994e-08 -329.82838 0 1397727 -329.82838 -329.82838 -3.2113088e-09 -2.5811593e-09 -1.761352e-09 -5.2914151e-09 -329.82838 0 Loop time of 0.697685 on 1 procs for 820 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.825584748 -329.828382375 -329.828382375 Force two-norm initial, final = 0.890645 8.86568e-12 Force max component initial, final = 0.857016 6.56649e-12 Final line search alpha, max atom move = 1 6.56649e-12 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57495 | 0.57495 | 0.57495 | 0.0 | 82.41 Neigh | 0.031174 | 0.031174 | 0.031174 | 0.0 | 4.47 Comm | 0.021872 | 0.021872 | 0.021872 | 0.0 | 3.13 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00088835 | 0.00088835 | 0.00088835 | 0.0 | 0.13 Other | | 0.06865 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14699 ave 14699 max 14699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14699 Ave neighs/atom = 126.716 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 : 1397727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1397727 -329.7912 -329.7912 178.06547 -38.697426 40.585423 532.30842 -329.7912 0 1397800 -329.79283 -329.79283 -9.0359167 -6.2870295 -18.919489 -1.901232 -329.79283 0 1397900 -329.79285 -329.79285 0.75343987 -0.10867248 2.0316141 0.337378 -329.79285 0 1398000 -329.79286 -329.79286 -1.0398527 -0.71154708 -1.4802943 -0.92771685 -329.79286 0 1398100 -329.79286 -329.79286 -0.00034443742 -0.025022589 0.023076872 0.00091240426 -329.79286 0 1398200 -329.79286 -329.79286 3.9318402e-07 3.4235107e-06 -5.1854054e-07 -1.7254181e-06 -329.79286 0 1398291 -329.79286 -329.79286 4.7227647e-08 -4.8835601e-07 5.7577458e-07 5.4264365e-08 -329.79286 0 Loop time of 0.464691 on 1 procs for 564 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 = -329.791201898 -329.792855154 -329.792855154 Force two-norm initial, final = 0.686146 9.81687e-10 Force max component initial, final = 0.660766 7.14825e-10 Final line search alpha, max atom move = 1 7.14825e-10 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38191 | 0.38191 | 0.38191 | 0.0 | 82.19 Neigh | 0.023026 | 0.023026 | 0.023026 | 0.0 | 4.96 Comm | 0.01474 | 0.01474 | 0.01474 | 0.0 | 3.17 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.0005672 | 0.0005672 | 0.0005672 | 0.0 | 0.12 Other | | 0.04435 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 65 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 : 1398291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1398291 -329.76695 -329.76695 129.94571 -9.9236032 28.34803 371.41269 -329.76695 0 1398300 -329.76758 -329.76758 -163.6526 -287.71446 -143.05804 -60.185318 -329.76758 0 1398400 -329.76776 -329.76776 0.19041122 5.3105055 -12.076649 7.337377 -329.76776 0 1398500 -329.76776 -329.76776 -0.46635673 -0.40552862 -1.454173 0.46063143 -329.76776 0 1398600 -329.76776 -329.76776 -0.50508453 -0.98757313 -0.88149255 0.35381209 -329.76776 0 1398700 -329.76776 -329.76776 -0.0040348194 0.015586981 -0.0061062801 -0.021585159 -329.76776 0 1398800 -329.76776 -329.76776 -0.0031531206 -0.0027076085 -0.0064441223 -0.00030763096 -329.76776 0 1398900 -329.76776 -329.76776 9.919073e-05 0.00011806567 6.9436345e-06 0.00017256288 -329.76776 0 1399000 -329.76776 -329.76776 8.778741e-08 -2.0544001e-05 1.1391773e-05 9.4155901e-06 -329.76776 0 1399100 -329.76776 -329.76776 -3.7401151e-08 -5.4324329e-08 -2.7392681e-08 -3.0486442e-08 -329.76776 0 1399140 -329.76776 -329.76776 1.3000848e-09 -1.2373621e-09 -5.1156483e-10 5.6491812e-09 -329.76776 0 Loop time of 0.727109 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 = -329.766954481 -329.767763092 -329.767763092 Force two-norm initial, final = 0.477644 1.11221e-11 Force max component initial, final = 0.461113 7.0133e-12 Final line search alpha, max atom move = 1 7.0133e-12 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59768 | 0.59768 | 0.59768 | 0.0 | 82.20 Neigh | 0.033447 | 0.033447 | 0.033447 | 0.0 | 4.60 Comm | 0.02307 | 0.02307 | 0.02307 | 0.0 | 3.17 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.03 Modify | 0.0009191 | 0.0009191 | 0.0009191 | 0.0 | 0.13 Other | | 0.07179 | | | 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: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 76 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1399140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1399140 -329.75359 -329.75359 77.736461 11.643287 16.008798 205.5573 -329.75359 0 1399200 -329.75384 -329.75384 -1.6998132 1.618871 -0.51210045 -6.2062103 -329.75384 0 1399300 -329.75384 -329.75384 -2.523942 -2.086428 -3.1626478 -2.3227502 -329.75384 0 1399400 -329.75384 -329.75384 -0.075209394 -0.16427656 0.16628266 -0.22763429 -329.75384 0 1399500 -329.75384 -329.75384 -0.00013100162 0.0002019301 -9.8709266e-05 -0.00049622568 -329.75384 0 1399600 -329.75384 -329.75384 -1.7261115e-05 -3.8670821e-06 0.00022387934 -0.00027179561 -329.75384 0 1399700 -329.75384 -329.75384 -6.4716572e-05 -7.6748263e-05 -6.1300013e-05 -5.6101438e-05 -329.75384 0 1399760 -329.75384 -329.75384 -3.3418941e-05 -3.7897405e-05 -3.4967373e-05 -2.7392044e-05 -329.75384 0 Loop time of 0.467536 on 1 procs for 620 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.753588442 -329.753844596 -329.753844596 Force two-norm initial, final = 0.264824 7.36068e-08 Force max component initial, final = 0.255231 4.70586e-08 Final line search alpha, max atom move = 1 4.70586e-08 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39414 | 0.39414 | 0.39414 | 0.0 | 84.30 Neigh | 0.013457 | 0.013457 | 0.013457 | 0.0 | 2.88 Comm | 0.014314 | 0.014314 | 0.014314 | 0.0 | 3.06 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.04 Modify | 0.00058627 | 0.00058627 | 0.00058627 | 0.0 | 0.13 Other | | 0.04488 | | | 9.60 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: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 1399760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1399760 -329.75162 -329.75162 13.372864 4.2300121 3.1532471 32.735334 -329.75162 0 1399800 -329.75164 -329.75164 1.5679088 1.4659252 -0.33853602 3.5763372 -329.75164 0 1399900 -329.75164 -329.75164 -0.18294403 -0.10563166 0.032756934 -0.47595736 -329.75164 0 1400000 -329.75164 -329.75164 -0.46709598 -0.55233901 -0.12430351 -0.72464541 -329.75164 0 1400100 -329.75164 -329.75164 -0.33132711 -0.29563785 0.083343475 -0.78168696 -329.75164 0 1400200 -329.75164 -329.75164 0.0003575913 -0.14738314 -0.13368741 0.28214333 -329.75164 0 1400300 -329.75164 -329.75164 0.00074073652 0.0023351418 -0.0012231924 0.0011102602 -329.75164 0 1400400 -329.75164 -329.75164 0.00029357024 0.00016111272 0.00043681189 0.00028278612 -329.75164 0 1400500 -329.75164 -329.75164 -1.5440883e-08 -4.8853813e-08 -9.5460334e-08 9.7991497e-08 -329.75164 0 1400561 -329.75164 -329.75164 1.267702e-07 4.6935317e-08 2.9109848e-07 4.2276808e-08 -329.75164 0 Loop time of 0.635492 on 1 procs for 801 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.751621296 -329.751640939 -329.751640939 Force two-norm initial, final = 0.0449655 3.7175e-10 Force max component initial, final = 0.0406488 3.61474e-10 Final line search alpha, max atom move = 1 3.61474e-10 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54538 | 0.54538 | 0.54538 | 0.0 | 85.82 Neigh | 0.0053704 | 0.0053704 | 0.0053704 | 0.0 | 0.85 Comm | 0.019036 | 0.019036 | 0.019036 | 0.0 | 3.00 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.00080371 | 0.00080371 | 0.00080371 | 0.0 | 0.13 Other | | 0.06475 | | | 10.19 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: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 16 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 : 1400561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1400561 -329.76104 -329.76104 -52.286373 -10.303988 -9.5229467 -137.03218 -329.76104 0 1400600 -329.76117 -329.76117 5.6797716 12.326583 12.151859 -7.4391275 -329.76117 0 1400700 -329.76117 -329.76117 -0.13694752 0.98840081 0.6981603 -2.0974037 -329.76117 0 1400800 -329.76118 -329.76118 -0.47780316 -0.29438105 -0.75236385 -0.38666457 -329.76118 0 1400900 -329.76118 -329.76118 -0.093334518 -0.046626819 -0.27938237 0.04600564 -329.76118 0 1401000 -329.76118 -329.76118 -0.045143968 -0.038122297 -0.034504042 -0.062805563 -329.76118 0 1401100 -329.76118 -329.76118 -0.075706671 -0.060462952 -0.13722332 -0.029433743 -329.76118 0 1401200 -329.76118 -329.76118 -0.0091244527 -0.030541877 -0.0067312489 0.0098997675 -329.76118 0 1401300 -329.76118 -329.76118 -0.00037971056 -0.00037570351 -0.00038178268 -0.00038164551 -329.76118 0 1401400 -329.76118 -329.76118 4.2724537e-07 2.8541891e-07 3.4384505e-07 6.5247215e-07 -329.76118 0 1401483 -329.76118 -329.76118 -2.3965575e-08 3.0916019e-09 -3.2674458e-08 -4.2313868e-08 -329.76118 0 Loop time of 0.719711 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 = -329.761040587 -329.761175164 -329.761175164 Force two-norm initial, final = 0.17773 6.71141e-11 Force max component initial, final = 0.17016 5.25436e-11 Final line search alpha, max atom move = 1 5.25436e-11 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61173 | 0.61173 | 0.61173 | 0.0 | 85.00 Neigh | 0.01386 | 0.01386 | 0.01386 | 0.0 | 1.93 Comm | 0.021744 | 0.021744 | 0.021744 | 0.0 | 3.02 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.0009191 | 0.0009191 | 0.0009191 | 0.0 | 0.13 Other | | 0.07128 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1401483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1401483 -329.78138 -329.78138 -104.41824 0.56615417 -21.105947 -292.71492 -329.78138 0 1401500 -329.78189 -329.78189 -11.316264 -30.902259 19.688664 -22.735196 -329.78189 0 1401600 -329.78194 -329.78194 0.6157438 7.1782222 4.9130237 -10.244014 -329.78194 0 1401700 -329.78194 -329.78194 -0.36946758 -1.1312044 -0.44908193 0.47188363 -329.78194 0 1401800 -329.78194 -329.78194 -0.018785431 0.010760789 0.33382132 -0.4009384 -329.78194 0 1401900 -329.78194 -329.78194 0.14613757 0.14854012 0.16270112 0.12717146 -329.78194 0 1401904 -329.78194 -329.78194 -0.023175349 -0.0092152065 -0.11102124 0.050710401 -329.78194 0 Loop time of 0.341326 on 1 procs for 421 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 = -329.781382137 -329.781941739 -329.781941739 Force two-norm initial, final = 0.377152 0.000185536 Force max component initial, final = 0.363463 0.000137841 Final line search alpha, max atom move = 1 0.000137841 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27508 | 0.27508 | 0.27508 | 0.0 | 80.59 Neigh | 0.023141 | 0.023141 | 0.023141 | 0.0 | 6.78 Comm | 0.010927 | 0.010927 | 0.010927 | 0.0 | 3.20 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.02 Modify | 0.00039959 | 0.00039959 | 0.00039959 | 0.0 | 0.12 Other | | 0.03169 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 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 : 1401904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1401904 -329.8119 -329.8119 -147.42854 26.790804 -32.005109 -437.07132 -329.8119 0 1402000 -329.81315 -329.81315 -2.1657871 3.4906937 -10.895831 0.90777568 -329.81315 0 1402100 -329.81315 -329.81315 -0.23177736 -0.28035057 -0.29006022 -0.12492129 -329.81315 0 1402200 -329.81315 -329.81315 -0.32661837 -0.09953842 -0.70796587 -0.17235083 -329.81315 0 1402300 -329.81315 -329.81315 0.26154744 0.004556278 0.28460066 0.49548538 -329.81315 0 1402400 -329.81315 -329.81315 -0.00083807901 -0.0095708001 -5.9567047e-05 0.0071161302 -329.81315 0 1402500 -329.81315 -329.81315 -0.0038713476 -0.0048573768 -0.0056198719 -0.001136794 -329.81315 0 1402600 -329.81315 -329.81315 -1.1176426e-05 0.00014407077 -6.7171337e-05 -0.00011042871 -329.81315 0 1402700 -329.81315 -329.81315 -5.8257574e-08 -4.9331149e-08 -6.3788286e-08 -6.1653288e-08 -329.81315 0 1402783 -329.81315 -329.81315 -7.41577e-10 -1.3307152e-09 -3.1909016e-09 2.2968859e-09 -329.81315 0 Loop time of 0.735181 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 = -329.811903212 -329.81314915 -329.81314915 Force two-norm initial, final = 0.563663 8.28619e-12 Force max component initial, final = 0.542659 3.96125e-12 Final line search alpha, max atom move = 1 3.96125e-12 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61971 | 0.61971 | 0.61971 | 0.0 | 84.29 Neigh | 0.016818 | 0.016818 | 0.016818 | 0.0 | 2.29 Comm | 0.022945 | 0.022945 | 0.022945 | 0.0 | 3.12 Output | 0.00018644 | 0.00018644 | 0.00018644 | 0.0 | 0.03 Modify | 0.00097895 | 0.00097895 | 0.00097895 | 0.0 | 0.13 Other | | 0.07455 | | | 10.14 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: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1402783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1402783 -329.85211 -329.85211 -193.34253 40.731411 -42.421715 -578.33728 -329.85211 0 1402800 -329.8541 -329.8541 -3.755179 -49.942028 70.4417 -31.765208 -329.8541 0 1402900 -329.85432 -329.85432 0.83780225 1.0033928 1.6537023 -0.14368828 -329.85432 0 1403000 -329.85432 -329.85432 0.75080648 1.7395803 -0.56384936 1.0766885 -329.85432 0 1403100 -329.85432 -329.85432 0.58066743 -0.3356294 0.67303241 1.4045993 -329.85432 0 1403200 -329.85432 -329.85432 0.0011603427 -0.0069735466 -0.004263478 0.014718053 -329.85432 0 1403300 -329.85432 -329.85432 0.00021044329 -0.0015574318 0.0025721141 -0.00038335245 -329.85432 0 1403400 -329.85432 -329.85432 -1.1841632e-05 -1.055102e-05 -1.6545063e-05 -8.4288137e-06 -329.85432 0 1403500 -329.85432 -329.85432 -7.2586559e-08 -1.2955075e-07 -1.3737198e-07 4.9163053e-08 -329.85432 0 1403552 -329.85432 -329.85432 1.9510019e-08 8.0587933e-10 2.6957489e-08 3.0766688e-08 -329.85432 0 Loop time of 0.662333 on 1 procs for 769 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.852110659 -329.854323838 -329.854323838 Force two-norm initial, final = 0.745852 9.71174e-11 Force max component initial, final = 0.717957 3.81971e-11 Final line search alpha, max atom move = 1 3.81971e-11 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55182 | 0.55182 | 0.55182 | 0.0 | 83.31 Neigh | 0.021287 | 0.021287 | 0.021287 | 0.0 | 3.21 Comm | 0.020591 | 0.020591 | 0.020591 | 0.0 | 3.11 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00085282 | 0.00085282 | 0.00085282 | 0.0 | 0.13 Other | | 0.06763 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 1403552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1403552 -329.9021 -329.9021 -243.82561 36.97399 -51.957506 -716.49332 -329.9021 0 1403600 -329.90549 -329.90549 55.702777 60.697575 66.067185 40.343571 -329.90549 0 1403700 -329.90556 -329.90556 2.7544335 2.7928331 3.4308317 2.0396357 -329.90556 0 1403800 -329.90556 -329.90556 0.87342629 0.51667919 0.830155 1.2734447 -329.90556 0 1403900 -329.90556 -329.90556 0.2902216 0.24356216 0.75078853 -0.1236859 -329.90556 0 1404000 -329.90556 -329.90556 -0.12648791 -0.11575141 -0.12678381 -0.1369285 -329.90556 0 1404100 -329.90556 -329.90556 1.7557278e-05 0.00012878593 0.00012203836 -0.00019815245 -329.90556 0 1404200 -329.90556 -329.90556 6.1552866e-08 4.0944917e-07 -2.6447256e-07 3.9681991e-08 -329.90556 0 1404253 -329.90556 -329.90556 -9.2467279e-09 -2.082375e-07 -1.1418082e-07 2.9467814e-07 -329.90556 0 Loop time of 0.621755 on 1 procs for 701 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.902099768 -329.905560161 -329.905560161 Force two-norm initial, final = 0.922536 5.71358e-10 Force max component initial, final = 0.88931 3.6579e-10 Final line search alpha, max atom move = 1 3.6579e-10 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50815 | 0.50815 | 0.50815 | 0.0 | 81.73 Neigh | 0.030435 | 0.030435 | 0.030435 | 0.0 | 4.89 Comm | 0.020308 | 0.020308 | 0.020308 | 0.0 | 3.27 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00076389 | 0.00076389 | 0.00076389 | 0.0 | 0.12 Other | | 0.06196 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1404253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1404253 -329.96207 -329.96207 -287.61856 33.71409 -57.330127 -839.23966 -329.96207 0 1404300 -329.96675 -329.96675 -52.46592 -70.342786 -26.298413 -60.75656 -329.96675 0 1404400 -329.96693 -329.96693 4.7866604 10.07126 4.9937373 -0.70501649 -329.96693 0 1404500 -329.96693 -329.96693 -0.40884708 0.78545504 -0.34389154 -1.6681047 -329.96693 0 1404600 -329.96693 -329.96693 0.52904092 1.3510657 0.81347065 -0.57741359 -329.96693 0 1404700 -329.96693 -329.96693 0.03911868 -0.16420374 0.043879878 0.2376799 -329.96693 0 1404800 -329.96693 -329.96693 0.11707958 0.063971974 0.15686068 0.13040609 -329.96693 0 1404900 -329.96693 -329.96693 0.0068754574 0.0056202667 0.010233317 0.0047727884 -329.96693 0 1405000 -329.96693 -329.96693 -0.00088076274 0.005958343 -0.0055842016 -0.0030164296 -329.96693 0 1405100 -329.96693 -329.96693 -2.7914417e-07 -4.7378585e-07 -5.0545845e-07 1.4181179e-07 -329.96693 0 1405103 -329.96693 -329.96693 -5.6122158e-07 -4.2577381e-07 -6.7097127e-07 -5.8691965e-07 -329.96693 0 Loop time of 0.769899 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 = -329.962071157 -329.96693274 -329.96693274 Force two-norm initial, final = 1.07949 1.46225e-09 Force max component initial, final = 1.04143 8.32404e-10 Final line search alpha, max atom move = 1 8.32404e-10 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63241 | 0.63241 | 0.63241 | 0.0 | 82.14 Neigh | 0.033306 | 0.033306 | 0.033306 | 0.0 | 4.33 Comm | 0.024924 | 0.024924 | 0.024924 | 0.0 | 3.24 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.03 Modify | 0.00099468 | 0.00099468 | 0.00099468 | 0.0 | 0.13 Other | | 0.07806 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1405103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1405103 -330.0312 -330.0312 -313.32653 43.922574 -56.478824 -927.42333 -330.0312 0 1405200 -330.03731 -330.03731 14.623508 -0.69394305 26.953581 17.610886 -330.03731 0 1405300 -330.03734 -330.03734 -1.6271792 -3.5452252 -1.0560798 -0.28023259 -330.03734 0 1405400 -330.03734 -330.03734 0.19632547 -0.16213528 0.88909817 -0.13798648 -330.03734 0 1405500 -330.03734 -330.03734 1.2747169 1.1627368 1.827917 0.83349674 -330.03734 0 1405600 -330.03734 -330.03734 -0.0036826555 -0.0033013482 -0.0036041892 -0.0041424291 -330.03734 0 1405700 -330.03734 -330.03734 -0.001994227 -0.00095534369 -0.002750834 -0.0022765033 -330.03734 0 1405800 -330.03734 -330.03734 -3.8463881e-07 -3.0283476e-06 -5.3146936e-06 7.1891248e-06 -330.03734 0 1405900 -330.03734 -330.03734 -5.5735205e-07 -5.0976635e-07 -5.2496617e-07 -6.3732362e-07 -330.03734 0 1405941 -330.03734 -330.03734 6.7208688e-08 4.6121535e-08 7.0014024e-08 8.5490505e-08 -330.03734 0 Loop time of 0.739683 on 1 procs for 838 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.031195478 -330.037338096 -330.037338096 Force two-norm initial, final = 1.19314 1.49788e-10 Force max component initial, final = 1.15055 1.06077e-10 Final line search alpha, max atom move = 1 1.06077e-10 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60105 | 0.60105 | 0.60105 | 0.0 | 81.26 Neigh | 0.039958 | 0.039958 | 0.039958 | 0.0 | 5.40 Comm | 0.02405 | 0.02405 | 0.02405 | 0.0 | 3.25 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.02 Modify | 0.00097203 | 0.00097203 | 0.00097203 | 0.0 | 0.13 Other | | 0.0735 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 98 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1405941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1405941 -330.10668 -330.10668 -321.19101 55.872136 -52.471154 -966.97401 -330.10668 0 1406000 -330.1136 -330.1136 3.3598934 11.423436 -40.001815 38.65806 -330.1136 0 1406100 -330.11371 -330.11371 1.3017213 1.2284743 1.2207362 1.4559533 -330.11371 0 1406200 -330.11371 -330.11371 -1.4368321 -0.90828734 -1.4791882 -1.9230207 -330.11371 0 1406300 -330.11371 -330.11371 0.13342127 0.27886892 -0.00083163667 0.12222653 -330.11371 0 1406348 -330.11371 -330.11371 0.020141844 0.04044799 0.0075000685 0.012477474 -330.11371 0 Loop time of 0.42394 on 1 procs for 407 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.106681846 -330.113709477 -330.113709477 Force two-norm initial, final = 1.24567 5.57921e-05 Force max component initial, final = 1.19928 5.01394e-05 Final line search alpha, max atom move = 1 5.01394e-05 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30651 | 0.30651 | 0.30651 | 0.0 | 72.30 Neigh | 0.062972 | 0.062972 | 0.062972 | 0.0 | 14.85 Comm | 0.015573 | 0.015573 | 0.015573 | 0.0 | 3.67 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.000453 | 0.000453 | 0.000453 | 0.0 | 0.11 Other | | 0.03836 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 Neighbor list builds = 140 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 : 1406348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1406348 -330.18376 -330.18376 -317.41146 50.956991 -49.174736 -954.01662 -330.18376 0 1406400 -330.19093 -330.19093 11.738495 21.494551 4.758737 8.9621973 -330.19093 0 1406500 -330.19109 -330.19109 9.0685101 12.307361 11.448371 3.4497988 -330.19109 0 1406600 -330.19109 -330.19109 -0.20823412 0.020015103 -0.18032264 -0.46439483 -330.19109 0 1406700 -330.19109 -330.19109 -0.0061519059 0.085902229 -0.032719143 -0.071638804 -330.19109 0 1406800 -330.19109 -330.19109 0.00070913054 0.0014857897 -0.00033709715 0.00097869906 -330.19109 0 1406900 -330.19109 -330.19109 -0.00014629896 -0.00014615025 -0.00013487217 -0.00015787445 -330.19109 0 1407000 -330.19109 -330.19109 1.8014242e-06 1.5803338e-06 2.5983432e-06 1.2255957e-06 -330.19109 0 1407100 -330.19109 -330.19109 -2.0263245e-08 -5.9980434e-08 -3.4252435e-08 3.3443134e-08 -330.19109 0 1407165 -330.19109 -330.19109 1.9751215e-08 8.5249115e-09 1.5085065e-08 3.5643669e-08 -330.19109 0 Loop time of 0.681531 on 1 procs for 817 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.183764071 -330.19109145 -330.19109145 Force two-norm initial, final = 1.23073 5.00047e-11 Force max component initial, final = 1.18288 4.42049e-11 Final line search alpha, max atom move = 1 4.42049e-11 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55713 | 0.55713 | 0.55713 | 0.0 | 81.75 Neigh | 0.035041 | 0.035041 | 0.035041 | 0.0 | 5.14 Comm | 0.021811 | 0.021811 | 0.021811 | 0.0 | 3.20 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.02 Modify | 0.00085568 | 0.00085568 | 0.00085568 | 0.0 | 0.13 Other | | 0.06653 | | | 9.76 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: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 Neighbor list builds = 89 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1407165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1407165 -330.25622 -330.25622 -303.1595 22.817305 -46.839812 -885.45599 -330.25622 0 1407200 -330.26275 -330.26275 -11.048748 -4.8520733 19.626889 -47.921059 -330.26275 0 1407300 -330.26306 -330.26306 5.4506623 -1.0723252 8.2687579 9.1555541 -330.26306 0 1407400 -330.26307 -330.26307 2.1010536 2.7277585 1.5629188 2.0124835 -330.26307 0 1407500 -330.26307 -330.26307 -0.82786665 -0.1614264 -1.14655 -1.1756236 -330.26307 0 1407600 -330.26308 -330.26308 -1.027893 -0.6723553 -1.6529877 -0.75833586 -330.26308 0 1407682 -330.26308 -330.26308 0.0014436148 0.00063621326 -0.0041029585 0.0077975897 -330.26308 0 Loop time of 0.442447 on 1 procs for 517 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.256215411 -330.263075252 -330.263075252 Force two-norm initial, final = 1.14333 2.02496e-05 Force max component initial, final = 1.09757 9.66783e-06 Final line search alpha, max atom move = 1 9.66783e-06 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34025 | 0.34025 | 0.34025 | 0.0 | 76.90 Neigh | 0.046735 | 0.046735 | 0.046735 | 0.0 | 10.56 Comm | 0.015054 | 0.015054 | 0.015054 | 0.0 | 3.40 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00052881 | 0.00052881 | 0.00052881 | 0.0 | 0.12 Other | | 0.0398 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14753 ave 14753 max 14753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14753 Ave neighs/atom = 127.181 Neighbor list builds = 116 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1407682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1407682 -330.31687 -330.31687 -268.85309 -20.302942 -41.51287 -744.74345 -330.31687 0 1407700 -330.32167 -330.32167 76.427912 54.470752 153.50531 21.30768 -330.32167 0 1407800 -330.32224 -330.32224 -0.47792037 -1.3357036 -0.89396234 0.79590479 -330.32224 0 1407900 -330.32225 -330.32225 0.79282185 -0.45193056 -0.14354389 2.97394 -330.32225 0 1408000 -330.32225 -330.32225 0.1569371 0.23745776 0.19028134 0.043072206 -330.32225 0 1408100 -330.32225 -330.32225 0.001385576 0.0074604589 -0.0054397611 0.0021360303 -330.32225 0 1408200 -330.32225 -330.32225 0.00090410533 0.016931407 -0.012895945 -0.0013231467 -330.32225 0 1408300 -330.32225 -330.32225 0.00088962653 0.0018815186 0.00033005364 0.00045730731 -330.32225 0 1408400 -330.32225 -330.32225 5.2451361e-05 4.6044193e-05 5.8932405e-05 5.2377486e-05 -330.32225 0 1408500 -330.32225 -330.32225 9.142168e-10 -5.1396884e-10 4.9059272e-09 -1.649308e-09 -330.32225 0 1408545 -330.32225 -330.32225 -1.1645224e-09 -6.1772145e-10 5.0853058e-10 -3.3843764e-09 -330.32225 0 Loop time of 0.717381 on 1 procs for 863 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.3168658 -330.322250973 -330.322250973 Force two-norm initial, final = 0.963442 6.348e-12 Force max component initial, final = 0.922912 4.1949e-12 Final line search alpha, max atom move = 1 4.1949e-12 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58459 | 0.58459 | 0.58459 | 0.0 | 81.49 Neigh | 0.038917 | 0.038917 | 0.038917 | 0.0 | 5.42 Comm | 0.022978 | 0.022978 | 0.022978 | 0.0 | 3.20 Output | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.03 Modify | 0.00085855 | 0.00085855 | 0.00085855 | 0.0 | 0.12 Other | | 0.06985 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14776 ave 14776 max 14776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14776 Ave neighs/atom = 127.379 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 : 1408545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1408545 -330.35836 -330.35836 -194.07937 -57.213745 -26.053141 -498.97122 -330.35836 0 1408600 -330.3611 -330.3611 -30.236555 -15.003835 -24.383907 -51.321922 -330.3611 0 1408700 -330.36118 -330.36118 -0.34201513 -0.64657209 -1.5971214 1.2176481 -330.36118 0 1408800 -330.36119 -330.36119 0.74647299 0.643618 0.55662068 1.0391803 -330.36119 0 1408900 -330.36119 -330.36119 0.0080894801 -0.042503824 -0.066930907 0.13370317 -330.36119 0 1409000 -330.36119 -330.36119 0.087641346 0.41058778 -0.090262611 -0.057401135 -330.36119 0 1409100 -330.36119 -330.36119 6.3627373e-05 0.0004621046 0.0091682388 -0.0094394613 -330.36119 0 1409158 -330.36119 -330.36119 -0.00023471047 -0.0011527753 -3.2281651e-05 0.00048092551 -330.36119 0 Loop time of 0.546623 on 1 procs for 613 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.358359407 -330.361185978 -330.361185978 Force two-norm initial, final = 0.650668 4.9247e-06 Force max component initial, final = 0.618194 1.42778e-06 Final line search alpha, max atom move = 1 1.42778e-06 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43874 | 0.43874 | 0.43874 | 0.0 | 80.26 Neigh | 0.035252 | 0.035252 | 0.035252 | 0.0 | 6.45 Comm | 0.018077 | 0.018077 | 0.018077 | 0.0 | 3.31 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00066876 | 0.00066876 | 0.00066876 | 0.0 | 0.12 Other | | 0.05377 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 84 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1409158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1409158 -330.37488 -330.37488 -59.819954 -61.829267 8.8846156 -126.51521 -330.37488 0 1409200 -330.37524 -330.37524 2.3570747 -7.5099355 16.629679 -2.0485191 -330.37524 0 1409300 -330.37527 -330.37527 -3.4760514 -4.385491 -2.9767923 -3.0658708 -330.37527 0 1409400 -330.37527 -330.37527 4.9017683 4.2184747 5.256148 5.2306822 -330.37527 0 1409500 -330.37527 -330.37527 0.053239142 -0.47747624 0.60416628 0.033027382 -330.37527 0 1409600 -330.37527 -330.37527 -1.0564746 -1.0192408 -0.9055452 -1.2446377 -330.37527 0 1409700 -330.37527 -330.37527 -0.22855208 -0.25085087 0.059297322 -0.49410269 -330.37527 0 1409800 -330.37527 -330.37527 -0.19950365 -0.33111796 -0.082862769 -0.18453022 -330.37527 0 1409900 -330.37527 -330.37527 -0.084894261 0.56096821 -0.43366085 -0.38199014 -330.37527 0 1410000 -330.37527 -330.37527 0.014336644 0.014057917 0.015247575 0.01370444 -330.37527 0 1410100 -330.37527 -330.37527 0.0022429543 0.0019356903 0.0018261386 0.0029670341 -330.37527 0 1410200 -330.37527 -330.37527 0.00035109314 -0.0011598755 0.00028527324 0.0019278817 -330.37527 0 1410300 -330.37527 -330.37527 4.2454775e-07 1.0387028e-07 7.332211e-07 4.3655186e-07 -330.37527 0 1410400 -330.37527 -330.37527 -1.69663e-08 -2.0344167e-08 -7.8493357e-09 -2.2705398e-08 -330.37527 0 1410403 -330.37527 -330.37527 1.0653268e-09 9.0456526e-10 3.2037282e-10 1.9710424e-09 -330.37527 0 Loop time of 1.00198 on 1 procs for 1245 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.374878004 -330.375274049 -330.375274049 Force two-norm initial, final = 0.187986 4.32945e-12 Force max component initial, final = 0.156714 2.44158e-12 Final line search alpha, max atom move = 1 2.44158e-12 Iterations, force evaluations = 1245 2490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8353 | 0.8353 | 0.8353 | 0.0 | 83.37 Neigh | 0.034183 | 0.034183 | 0.034183 | 0.0 | 3.41 Comm | 0.031426 | 0.031426 | 0.031426 | 0.0 | 3.14 Output | 0.00025558 | 0.00025558 | 0.00025558 | 0.0 | 0.03 Modify | 0.0012543 | 0.0012543 | 0.0012543 | 0.0 | 0.13 Other | | 0.09956 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 88 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1410403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1410403 -330.36296 -330.36296 131.3541 -40.39712 71.571082 362.88834 -330.36296 0 1410500 -330.36411 -330.36411 10.340594 0.46993818 20.022667 10.529176 -330.36411 0 1410600 -330.36411 -330.36411 -1.1074249 0.42496804 -1.2971619 -2.4500807 -330.36411 0 1410700 -330.36412 -330.36412 -0.68081061 -0.81714454 0.089624542 -1.3149118 -330.36412 0 1410800 -330.36412 -330.36412 -0.0023093708 0.10820619 -0.087514703 -0.027619602 -330.36412 0 1410830 -330.36412 -330.36412 -0.00029592389 0.0035541211 -0.0032584245 -0.0011834683 -330.36412 0 Loop time of 0.347362 on 1 procs for 427 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.362960352 -330.364115102 -330.364115102 Force two-norm initial, final = 0.480111 1.44609e-05 Force max component initial, final = 0.449482 4.79376e-06 Final line search alpha, max atom move = 1 4.79376e-06 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28257 | 0.28257 | 0.28257 | 0.0 | 81.35 Neigh | 0.020046 | 0.020046 | 0.020046 | 0.0 | 5.77 Comm | 0.011216 | 0.011216 | 0.011216 | 0.0 | 3.23 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.02 Modify | 0.00041986 | 0.00041986 | 0.00041986 | 0.0 | 0.12 Other | | 0.03305 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1410830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1410830 -330.32757 -330.32757 238.33346 -61.256095 115.4987 660.75777 -330.32757 0 1410900 -330.33084 -330.33084 5.9493982 5.5357431 6.468441 5.8440104 -330.33084 0 1411000 -330.33089 -330.33089 0.2120892 -0.79332253 1.8477001 -0.41810998 -330.33089 0 1411100 -330.33089 -330.33089 -0.067692851 -0.12054268 0.36638365 -0.44891952 -330.33089 0 1411200 -330.33089 -330.33089 -0.044074493 -0.031466324 -0.051882827 -0.048874328 -330.33089 0 1411300 -330.33089 -330.33089 -0.034888584 -0.030430558 -0.020911009 -0.053324186 -330.33089 0 1411400 -330.33089 -330.33089 0.00028148945 0.00028039403 0.0005065484 5.7525917e-05 -330.33089 0 1411431 -330.33089 -330.33089 -8.6067287e-05 2.2992949e-05 -6.1455918e-05 -0.00021973889 -330.33089 0 Loop time of 0.499977 on 1 procs for 601 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.327574101 -330.330891975 -330.330891975 Force two-norm initial, final = 0.867818 8.68744e-07 Force max component initial, final = 0.818511 2.72154e-07 Final line search alpha, max atom move = 1 2.72154e-07 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40849 | 0.40849 | 0.40849 | 0.0 | 81.70 Neigh | 0.025511 | 0.025511 | 0.025511 | 0.0 | 5.10 Comm | 0.016244 | 0.016244 | 0.016244 | 0.0 | 3.25 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00064206 | 0.00064206 | 0.00064206 | 0.0 | 0.13 Other | | 0.04898 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 68 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1411431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1411431 -330.27756 -330.27756 282.47301 -92.484229 136.55201 803.35126 -330.27756 0 1411500 -330.28215 -330.28215 -0.35656387 14.570791 4.6530568 -20.29354 -330.28215 0 1411600 -330.28223 -330.28223 0.82177595 2.7523914 0.14651344 -0.43357697 -330.28223 0 1411700 -330.28223 -330.28223 0.30152506 0.43030284 -0.23780255 0.7120749 -330.28223 0 1411800 -330.28223 -330.28223 -1.5214371 -2.9843432 -1.330925 -0.249043 -330.28223 0 1411900 -330.28223 -330.28223 -0.00056649926 0.00090986876 0.0077270597 -0.010336426 -330.28223 0 1411981 -330.28223 -330.28223 -0.00044153502 0.0036649309 0.0054125646 -0.010402101 -330.28223 0 Loop time of 0.453286 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 = -330.27756379 -330.282228516 -330.282228516 Force two-norm initial, final = 1.05651 3.87282e-05 Force max component initial, final = 0.995313 1.28852e-05 Final line search alpha, max atom move = 1 1.28852e-05 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36881 | 0.36881 | 0.36881 | 0.0 | 81.36 Neigh | 0.025249 | 0.025249 | 0.025249 | 0.0 | 5.57 Comm | 0.014806 | 0.014806 | 0.014806 | 0.0 | 3.27 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00056171 | 0.00056171 | 0.00056171 | 0.0 | 0.12 Other | | 0.04376 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14776 ave 14776 max 14776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14776 Ave neighs/atom = 127.379 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 : 1411981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1411981 -330.22007 -330.22007 293.24777 -113.60647 141.91861 851.43118 -330.22007 0 1412000 -330.22473 -330.22473 -9.7195455 -15.054616 -18.152404 4.0483832 -330.22473 0 1412100 -330.22513 -330.22513 1.1973543 -0.052078067 1.691663 1.9524779 -330.22513 0 1412200 -330.22513 -330.22513 -0.041921283 -0.013271876 -0.023014194 -0.08947778 -330.22513 0 1412300 -330.22513 -330.22513 -0.32520661 -0.48825404 -0.38260312 -0.10476268 -330.22513 0 1412400 -330.22513 -330.22513 0.047356748 -0.11893926 0.23193473 0.029074775 -330.22513 0 1412500 -330.22513 -330.22513 -0.001454256 -0.0004516762 -0.001783872 -0.0021272199 -330.22513 0 1412600 -330.22513 -330.22513 6.8139794e-05 5.8549776e-05 0.00011060479 3.5264819e-05 -330.22513 0 1412627 -330.22513 -330.22513 9.14265e-06 3.9918966e-06 9.6338354e-06 1.3802218e-05 -330.22513 0 Loop time of 0.544849 on 1 procs for 646 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.220073988 -330.225132316 -330.225132316 Force two-norm initial, final = 1.1211 3.32735e-08 Force max component initial, final = 1.05508 1.71002e-08 Final line search alpha, max atom move = 1 1.71002e-08 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4407 | 0.4407 | 0.4407 | 0.0 | 80.89 Neigh | 0.033575 | 0.033575 | 0.033575 | 0.0 | 6.16 Comm | 0.017687 | 0.017687 | 0.017687 | 0.0 | 3.25 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00063753 | 0.00063753 | 0.00063753 | 0.0 | 0.12 Other | | 0.05213 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 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 : 1412627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1412627 -330.2708 -330.2708 -200.55668 -41.68588 -2.9517466 -557.03241 -330.2708 0 1412700 -330.27327 -330.27327 5.6627967 8.2163824 2.9224328 5.849575 -330.27327 0 1412800 -330.27329 -330.27329 1.6254621 1.3436701 2.6470032 0.88571305 -330.27329 0 1412900 -330.27329 -330.27329 0.18372767 0.37308511 -0.082733212 0.26083112 -330.27329 0 1413000 -330.27329 -330.27329 -0.032959408 0.00063625742 -0.10823906 0.0087245741 -330.27329 0 1413086 -330.27329 -330.27329 0.0026880238 0.0051585909 -0.00028002705 0.0031855077 -330.27329 0 Loop time of 0.439142 on 1 procs for 459 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.270800228 -330.273290145 -330.273290145 Force two-norm initial, final = 0.720637 9.45707e-06 Force max component initial, final = 0.690405 6.39256e-06 Final line search alpha, max atom move = 1 6.39256e-06 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34871 | 0.34871 | 0.34871 | 0.0 | 79.41 Neigh | 0.031491 | 0.031491 | 0.031491 | 0.0 | 7.17 Comm | 0.014748 | 0.014748 | 0.014748 | 0.0 | 3.36 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00055766 | 0.00055766 | 0.00055766 | 0.0 | 0.13 Other | | 0.04353 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14796 ave 14796 max 14796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14796 Ave neighs/atom = 127.552 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 : 1413086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1413086 -330.21274 -330.21274 272.06304 -129.60108 159.12071 786.6695 -330.21274 0 1413100 -330.2166 -330.2166 -12.583279 -7.5079793 -41.514983 11.273124 -330.2166 0 1413200 -330.21704 -330.21704 1.1474318 4.638636 0.3680396 -1.5643802 -330.21704 0 1413300 -330.21706 -330.21706 0.070730036 0.64457944 -0.11839809 -0.31399125 -330.21706 0 1413397 -330.21706 -330.21706 -0.0088064185 -0.032202845 0.051331823 -0.045548234 -330.21706 0 Loop time of 0.298304 on 1 procs for 311 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 = -330.212740364 -330.217058289 -330.217058289 Force two-norm initial, final = 1.04615 9.79404e-05 Force max component initial, final = 0.974875 6.36191e-05 Final line search alpha, max atom move = 1 6.36191e-05 Iterations, force evaluations = 311 622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22169 | 0.22169 | 0.22169 | 0.0 | 74.32 Neigh | 0.037986 | 0.037986 | 0.037986 | 0.0 | 12.73 Comm | 0.010908 | 0.010908 | 0.010908 | 0.0 | 3.66 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.02 Modify | 0.00035262 | 0.00035262 | 0.00035262 | 0.0 | 0.12 Other | | 0.02732 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14776 ave 14776 max 14776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14776 Ave neighs/atom = 127.379 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 : 1413397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1413397 -330.15811 -330.15811 255.80496 -114.2192 144.78981 736.84428 -330.15811 0 1413400 -330.15864 -330.15864 350.01577 306.36598 215.52501 528.15631 -330.15864 0 1413500 -330.16178 -330.16178 -1.0428629 -3.6393313 2.1002918 -1.5895493 -330.16178 0 1413600 -330.16181 -330.16181 -0.48032517 -1.586069 0.40570073 -0.26060723 -330.16181 0 1413700 -330.16181 -330.16181 -0.10618037 0.05552709 -0.35581025 -0.018257956 -330.16181 0 1413800 -330.16181 -330.16181 -0.17246974 -0.16781358 -0.20531842 -0.14427723 -330.16181 0 1413900 -330.16181 -330.16181 -0.006888706 -0.0081521385 -0.0066377778 -0.0058762017 -330.16181 0 1414000 -330.16181 -330.16181 -0.00071957038 0.0022584031 0.0026200232 -0.0070371375 -330.16181 0 1414100 -330.16181 -330.16181 -0.00030035578 -0.0050038821 0.012793824 -0.0086910089 -330.16181 0 1414132 -330.16181 -330.16181 -1.1586407e-05 -8.2386206e-05 6.1168518e-05 -1.3541535e-05 -330.16181 0 Loop time of 0.642838 on 1 procs for 735 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.158105641 -330.16180642 -330.16180642 Force two-norm initial, final = 0.977052 9.80424e-07 Force max component initial, final = 0.913299 2.04196e-07 Final line search alpha, max atom move = 1 2.04196e-07 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53051 | 0.53051 | 0.53051 | 0.0 | 82.53 Neigh | 0.026307 | 0.026307 | 0.026307 | 0.0 | 4.09 Comm | 0.020591 | 0.020591 | 0.020591 | 0.0 | 3.20 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.02 Modify | 0.00080204 | 0.00080204 | 0.00080204 | 0.0 | 0.12 Other | | 0.06447 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14736 ave 14736 max 14736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14736 Ave neighs/atom = 127.034 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 : 1414132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1414132 -330.1088 -330.1088 231.42143 -82.73818 126.17848 650.82399 -330.1088 0 1414200 -330.1116 -330.1116 -3.3295286 8.1583998 11.555641 -29.702627 -330.1116 0 1414300 -330.11164 -330.11164 0.3959249 1.378708 -0.10014715 -0.090786193 -330.11164 0 1414400 -330.11164 -330.11164 -0.0520509 -0.28112348 0.045330168 0.079640617 -330.11164 0 1414471 -330.11164 -330.11164 -0.03209383 -0.021167245 -0.034632541 -0.040481704 -330.11164 0 Loop time of 0.323315 on 1 procs for 339 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 = -330.108797831 -330.111639126 -330.111639126 Force two-norm initial, final = 0.859185 7.67927e-05 Force max component initial, final = 0.806826 5.01798e-05 Final line search alpha, max atom move = 1 5.01798e-05 Iterations, force evaluations = 339 678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24947 | 0.24947 | 0.24947 | 0.0 | 77.16 Neigh | 0.031544 | 0.031544 | 0.031544 | 0.0 | 9.76 Comm | 0.011223 | 0.011223 | 0.011223 | 0.0 | 3.47 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.02 Modify | 0.00038409 | 0.00038409 | 0.00038409 | 0.0 | 0.12 Other | | 0.03064 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3427 ave 3427 max 3427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14715 Ave neighs/atom = 126.853 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 : 1414471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1414471 -330.06752 -330.06752 196.69942 -50.011195 102.6973 537.41216 -330.06752 0 1414500 -330.06935 -330.06935 -12.574564 -11.430479 -20.131887 -6.1613275 -330.06935 0 1414600 -330.06944 -330.06944 -0.22190318 -1.5229972 2.1148125 -1.2575249 -330.06944 0 1414700 -330.06944 -330.06944 -0.307877 -1.266853 0.17166553 0.17155641 -330.06944 0 1414800 -330.06944 -330.06944 -0.59932821 -0.85978495 -0.68175571 -0.25644398 -330.06944 0 1414900 -330.06944 -330.06944 -0.1271012 -0.13492814 -0.12096514 -0.12541033 -330.06944 0 1415000 -330.06944 -330.06944 -0.035919402 -0.014805888 -0.088351209 -0.0046011079 -330.06944 0 1415100 -330.06944 -330.06944 -0.011133595 -0.027940896 -0.0054361635 -2.3724043e-05 -330.06944 0 1415200 -330.06944 -330.06944 -0.0001375552 -0.0001475699 -0.00012669339 -0.00013840231 -330.06944 0 1415280 -330.06944 -330.06944 -2.8033398e-06 -2.6082395e-06 -2.3810764e-06 -3.4207035e-06 -330.06944 0 Loop time of 0.709416 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 = -330.06751912 -330.069437836 -330.069437836 Force two-norm initial, final = 0.706424 6.51368e-09 Force max component initial, final = 0.666345 4.24107e-09 Final line search alpha, max atom move = 1 4.24107e-09 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58536 | 0.58536 | 0.58536 | 0.0 | 82.51 Neigh | 0.029438 | 0.029438 | 0.029438 | 0.0 | 4.15 Comm | 0.02249 | 0.02249 | 0.02249 | 0.0 | 3.17 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.02 Modify | 0.0009315 | 0.0009315 | 0.0009315 | 0.0 | 0.13 Other | | 0.07103 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14711 ave 14711 max 14711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14711 Ave neighs/atom = 126.819 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 : 1415280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1415280 -330.03584 -330.03584 152.8184 -22.503801 74.992712 405.96628 -330.03584 0 1415300 -330.03685 -330.03685 39.450762 35.461369 61.578866 21.31205 -330.03685 0 1415400 -330.03692 -330.03692 -1.4877979 -1.3929457 3.1176302 -6.1880781 -330.03692 0 1415500 -330.03693 -330.03693 -0.72383488 -1.4294647 0.98610035 -1.7281403 -330.03693 0 1415600 -330.03693 -330.03693 -0.59681777 0.059492655 -0.74520893 -1.104737 -330.03693 0 1415700 -330.03693 -330.03693 0.0054991624 0.0099456995 -0.0012572916 0.0078090793 -330.03693 0 1415794 -330.03693 -330.03693 0.00026247361 0.00064638237 0.00035279402 -0.00021175556 -330.03693 0 Loop time of 0.465191 on 1 procs for 514 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 = -330.035837076 -330.036926057 -330.036926057 Force two-norm initial, final = 0.531411 1.62711e-06 Force max component initial, final = 0.50344 8.01718e-07 Final line search alpha, max atom move = 1 8.01718e-07 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.375 | 0.375 | 0.375 | 0.0 | 80.61 Neigh | 0.028795 | 0.028795 | 0.028795 | 0.0 | 6.19 Comm | 0.015185 | 0.015185 | 0.015185 | 0.0 | 3.26 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00055313 | 0.00055313 | 0.00055313 | 0.0 | 0.12 Other | | 0.04557 | | | 9.80 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: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 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 : 1415794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1415794 -330.01476 -330.01476 103.69905 0.20953954 46.2515 264.63612 -330.01476 0 1415800 -330.01506 -330.01506 38.845446 45.769344 8.1594118 62.607581 -330.01506 0 1415900 -330.01522 -330.01522 0.22848866 -0.8230017 1.5174982 -0.0090305221 -330.01522 0 1416000 -330.01522 -330.01522 -0.20278129 -0.73625265 0.93695307 -0.80904429 -330.01522 0 1416100 -330.01522 -330.01522 0.51277808 0.74128423 0.51064597 0.28640404 -330.01522 0 1416200 -330.01522 -330.01522 0.0054312556 0.037270368 0.082745919 -0.10372252 -330.01522 0 1416300 -330.01522 -330.01522 0.00021489239 0.00043443454 6.7071571e-05 0.00014317105 -330.01522 0 1416389 -330.01522 -330.01522 -9.1806259e-06 -1.0593963e-05 -1.1722551e-05 -5.2253638e-06 -330.01522 0 Loop time of 0.548248 on 1 procs for 595 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.014756481 -330.015217749 -330.015217749 Force two-norm initial, final = 0.345069 2.72852e-08 Force max component initial, final = 0.328216 1.45403e-08 Final line search alpha, max atom move = 1 1.45403e-08 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45471 | 0.45471 | 0.45471 | 0.0 | 82.94 Neigh | 0.020027 | 0.020027 | 0.020027 | 0.0 | 3.65 Comm | 0.017339 | 0.017339 | 0.017339 | 0.0 | 3.16 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.03 Modify | 0.00069404 | 0.00069404 | 0.00069404 | 0.0 | 0.13 Other | | 0.05533 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14697 ave 14697 max 14697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14697 Ave neighs/atom = 126.698 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 : 1416389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1416389 -330.00505 -330.00505 46.53296 5.922171 18.325753 115.35096 -330.00505 0 1416400 -330.00513 -330.00513 22.443969 12.458338 32.401567 22.472003 -330.00513 0 1416500 -330.00514 -330.00514 -2.3170416 -2.7689402 -2.5443803 -1.6378045 -330.00514 0 1416600 -330.00514 -330.00514 0.052227549 -0.27550714 0.62148383 -0.18929404 -330.00514 0 1416700 -330.00514 -330.00514 -0.039193962 0.085595218 0.10344678 -0.30662389 -330.00514 0 1416800 -330.00514 -330.00514 0.0070532716 0.011613135 0.003522774 0.0060239055 -330.00514 0 1416900 -330.00514 -330.00514 -0.0018526326 -0.00051393705 0.00015558008 -0.0051995408 -330.00514 0 1417000 -330.00514 -330.00514 -8.4082418e-06 -9.8214854e-05 3.0859277e-05 4.2130851e-05 -330.00514 0 1417100 -330.00514 -330.00514 1.5430863e-08 -1.1030334e-08 3.9674689e-08 1.7648234e-08 -330.00514 0 1417200 -330.00514 -330.00514 6.1214912e-09 9.8588441e-09 1.4391135e-08 -5.8855054e-09 -330.00514 0 1417202 -330.00514 -330.00514 3.1047348e-08 2.6056133e-08 9.6103239e-09 5.7475587e-08 -330.00514 0 Loop time of 0.667645 on 1 procs for 813 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.005047508 -330.005138607 -330.005138607 Force two-norm initial, final = 0.15017 8.41588e-11 Force max component initial, final = 0.143077 7.12899e-11 Final line search alpha, max atom move = 1 7.12899e-11 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57054 | 0.57054 | 0.57054 | 0.0 | 85.46 Neigh | 0.0085442 | 0.0085442 | 0.0085442 | 0.0 | 1.28 Comm | 0.020104 | 0.020104 | 0.020104 | 0.0 | 3.01 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.03 Modify | 0.00086021 | 0.00086021 | 0.00086021 | 0.0 | 0.13 Other | | 0.06742 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1417202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1417202 -330.00701 -330.00701 -17.49607 -5.4009113 -8.897737 -38.18956 -330.00701 0 1417300 -330.00704 -330.00704 -0.5381088 0.18410264 -0.99323966 -0.80518937 -330.00704 0 1417400 -330.00704 -330.00704 -0.29953048 -0.049780495 -0.62055229 -0.22825867 -330.00704 0 1417500 -330.00704 -330.00704 -0.3639865 -0.66910036 0.094217166 -0.51707629 -330.00704 0 1417600 -330.00704 -330.00704 0.036621707 0.16803848 0.027281918 -0.085455276 -330.00704 0 1417700 -330.00704 -330.00704 -0.011893545 0.014965678 -0.022502865 -0.028143449 -330.00704 0 1417800 -330.00704 -330.00704 -0.002064584 -0.00098925763 -0.00091582533 -0.0042886689 -330.00704 0 1417900 -330.00704 -330.00704 -0.00015791088 -0.00018233701 -5.8316324e-05 -0.00023307931 -330.00704 0 1418000 -330.00704 -330.00704 -3.4136177e-08 1.5259494e-07 1.3537853e-07 -3.9038199e-07 -330.00704 0 1418067 -330.00704 -330.00704 5.2677575e-09 5.615508e-09 9.5698448e-10 9.2307802e-09 -330.00704 0 Loop time of 0.70455 on 1 procs for 865 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.007014545 -330.007042893 -330.007042893 Force two-norm initial, final = 0.0543332 1.78484e-11 Force max component initial, final = 0.0473708 1.14499e-11 Final line search alpha, max atom move = 1 1.14499e-11 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60776 | 0.60776 | 0.60776 | 0.0 | 86.26 Neigh | 0.0026536 | 0.0026536 | 0.0026536 | 0.0 | 0.38 Comm | 0.020813 | 0.020813 | 0.020813 | 0.0 | 2.95 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.0009501 | 0.0009501 | 0.0009501 | 0.0 | 0.13 Other | | 0.07222 | | | 10.25 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: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1418067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1418067 -330.02045 -330.02045 -76.883248 -7.9559193 -35.89945 -186.79437 -330.02045 0 1418100 -330.02072 -330.02072 2.9155821 3.83367 2.2606567 2.6524196 -330.02072 0 1418200 -330.02073 -330.02073 0.17408084 0.045203766 0.31058947 0.16644929 -330.02073 0 1418300 -330.02073 -330.02073 1.0425186 1.6385572 1.3847161 0.10428249 -330.02073 0 1418400 -330.02073 -330.02073 0.64151184 0.055170938 0.64311162 1.226253 -330.02073 0 1418500 -330.02073 -330.02073 0.024724533 0.032856418 0.015754864 0.025562318 -330.02073 0 1418600 -330.02073 -330.02073 0.0016599938 0.0078334901 -0.00088166695 -0.0019718418 -330.02073 0 1418700 -330.02073 -330.02073 0.0060806152 0.0007945602 0.011925606 0.0055216791 -330.02073 0 1418742 -330.02073 -330.02073 0.00015193829 0.00067907331 -0.00032910853 0.00010585009 -330.02073 0 Loop time of 0.551451 on 1 procs for 675 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.020448658 -330.020731323 -330.020731323 Force two-norm initial, final = 0.246504 1.06564e-06 Force max component initial, final = 0.231698 8.42261e-07 Final line search alpha, max atom move = 1 8.42261e-07 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47128 | 0.47128 | 0.47128 | 0.0 | 85.46 Neigh | 0.0073168 | 0.0073168 | 0.0073168 | 0.0 | 1.33 Comm | 0.016438 | 0.016438 | 0.016438 | 0.0 | 2.98 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00071478 | 0.00071478 | 0.00071478 | 0.0 | 0.13 Other | | 0.05558 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1418742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1418742 -330.04475 -330.04475 -127.30845 7.6150714 -63.028859 -326.51158 -330.04475 0 1418800 -330.04554 -330.04554 5.6176102 5.0720931 -0.71759751 12.498335 -330.04554 0 1418900 -330.04556 -330.04556 -2.1248337 -2.5338704 -2.0166019 -1.8240289 -330.04556 0 1419000 -330.04556 -330.04556 -0.47038238 -0.34494477 0.063608757 -1.1298111 -330.04556 0 1419100 -330.04556 -330.04556 0.0012050245 0.023330389 -0.18983993 0.17012461 -330.04556 0 1419120 -330.04556 -330.04556 -0.012674508 -0.0072838497 0.030720824 -0.061460499 -330.04556 0 Loop time of 0.341597 on 1 procs for 378 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.044747003 -330.045558214 -330.045558214 Force two-norm initial, final = 0.42895 9.79733e-05 Force max component initial, final = 0.404976 7.62322e-05 Final line search alpha, max atom move = 1 7.62322e-05 Iterations, force evaluations = 378 756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27694 | 0.27694 | 0.27694 | 0.0 | 81.07 Neigh | 0.020048 | 0.020048 | 0.020048 | 0.0 | 5.87 Comm | 0.010745 | 0.010745 | 0.010745 | 0.0 | 3.15 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.03 Modify | 0.00040793 | 0.00040793 | 0.00040793 | 0.0 | 0.12 Other | | 0.03334 | | | 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: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 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 : 1419120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1419120 -330.07913 -330.07913 -173.21979 28.176042 -89.321903 -458.51351 -330.07913 0 1419200 -330.08069 -330.08069 0.01117407 -1.4360736 2.3368105 -0.86721467 -330.08069 0 1419300 -330.0807 -330.0807 -0.38907199 -0.40798563 -0.6533321 -0.10589823 -330.0807 0 1419400 -330.0807 -330.0807 0.37189992 -0.084333725 0.6349029 0.56513059 -330.0807 0 1419500 -330.0807 -330.0807 -0.28077945 -0.28371374 -0.5094174 -0.049207202 -330.0807 0 1419600 -330.0807 -330.0807 -0.036854806 -0.056480785 -0.032505926 -0.021577708 -330.0807 0 1419700 -330.0807 -330.0807 -0.02026064 -0.025107506 -0.0031916039 -0.032482811 -330.0807 0 1419773 -330.0807 -330.0807 0.00051859902 0.00090931819 0.00040000693 0.00024647193 -330.0807 0 Loop time of 0.557436 on 1 procs for 653 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 = -330.079130862 -330.08070481 -330.08070481 Force two-norm initial, final = 0.602231 3.83418e-06 Force max component initial, final = 0.568637 1.16285e-06 Final line search alpha, max atom move = 1 1.16285e-06 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44955 | 0.44955 | 0.44955 | 0.0 | 80.65 Neigh | 0.03587 | 0.03587 | 0.03587 | 0.0 | 6.43 Comm | 0.018331 | 0.018331 | 0.018331 | 0.0 | 3.29 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.0006783 | 0.0006783 | 0.0006783 | 0.0 | 0.12 Other | | 0.05291 | | | 9.49 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: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 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 : 1419773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1419773 -330.12258 -330.12258 -212.537 51.703686 -111.86089 -577.45381 -330.12258 0 1419800 -330.12492 -330.12492 10.601382 25.228903 -57.726139 64.301384 -330.12492 0 1419900 -330.12506 -330.12506 -7.315832 -10.373155 -2.9574923 -8.6168487 -330.12506 0 1420000 -330.12507 -330.12507 1.8946076 0.18347945 2.3285326 3.1718108 -330.12507 0 1420100 -330.12507 -330.12507 0.25328251 0.3698747 -0.43382083 0.82379366 -330.12507 0 1420200 -330.12507 -330.12507 0.021865215 0.044577201 -0.0010847424 0.022103186 -330.12507 0 1420300 -330.12507 -330.12507 0.0042976739 0.01218054 0.0016623717 -0.00094988968 -330.12507 0 1420369 -330.12507 -330.12507 -0.0017210808 0.0036840193 -0.0033997643 -0.0054474974 -330.12507 0 Loop time of 0.510878 on 1 procs for 596 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.122577497 -330.125069765 -330.125069765 Force two-norm initial, final = 0.758722 1.06304e-05 Force max component initial, final = 0.716037 6.75548e-06 Final line search alpha, max atom move = 1 6.75548e-06 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41012 | 0.41012 | 0.41012 | 0.0 | 80.28 Neigh | 0.035997 | 0.035997 | 0.035997 | 0.0 | 7.05 Comm | 0.016522 | 0.016522 | 0.016522 | 0.0 | 3.23 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.00064468 | 0.00064468 | 0.00064468 | 0.0 | 0.13 Other | | 0.04747 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 92 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1420369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1420369 -330.17322 -330.17322 -240.64021 79.357841 -129.06683 -672.21163 -330.17322 0 1420400 -330.17649 -330.17649 -40.339302 -52.615484 -42.70651 -25.695911 -330.17649 0 1420500 -330.17663 -330.17663 -2.110311 1.157091 -2.5092743 -4.9787497 -330.17663 0 1420600 -330.17664 -330.17664 0.24914696 0.84912932 0.67835053 -0.78003898 -330.17664 0 1420700 -330.17664 -330.17664 -0.099114482 -0.20816484 -0.045829877 -0.043348729 -330.17664 0 1420800 -330.17664 -330.17664 -0.00072393596 -0.00063378008 -0.0023828069 0.00084477907 -330.17664 0 1420900 -330.17664 -330.17664 -0.0019398272 2.4860038e-06 -0.0023772852 -0.0034446824 -330.17664 0 1421000 -330.17664 -330.17664 -1.1963037e-06 -3.1002112e-06 -8.2193026e-07 3.3323026e-07 -330.17664 0 1421076 -330.17664 -330.17664 -1.9908233e-09 1.8567558e-07 -8.1478749e-08 -1.101693e-07 -330.17664 0 Loop time of 0.567646 on 1 procs for 707 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.173223453 -330.176636662 -330.176636662 Force two-norm initial, final = 0.884519 5.35233e-10 Force max component initial, final = 0.833384 2.30106e-10 Final line search alpha, max atom move = 1 2.30106e-10 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46278 | 0.46278 | 0.46278 | 0.0 | 81.53 Neigh | 0.033759 | 0.033759 | 0.033759 | 0.0 | 5.95 Comm | 0.017984 | 0.017984 | 0.017984 | 0.0 | 3.17 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00066423 | 0.00066423 | 0.00066423 | 0.0 | 0.12 Other | | 0.05233 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 88 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1421076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1421076 -330.22797 -330.22797 -257.00469 100.60972 -142.22704 -729.39674 -330.22797 0 1421100 -330.23174 -330.23174 -27.895931 -39.954884 15.677789 -59.410699 -330.23174 0 1421200 -330.23208 -330.23208 -3.2415022 -11.146998 -5.1098311 6.5323221 -330.23208 0 1421300 -330.23209 -330.23209 -1.9355057 -1.409929 -3.7280549 -0.66853324 -330.23209 0 1421400 -330.23209 -330.23209 -0.40133513 0.10598328 -0.71356372 -0.59642496 -330.23209 0 1421500 -330.23209 -330.23209 0.0011422056 0.003389936 0.0086667846 -0.0086301038 -330.23209 0 1421600 -330.23209 -330.23209 1.2615328e-05 -3.1294671e-07 5.1821594e-06 3.2976772e-05 -330.23209 0 1421700 -330.23209 -330.23209 1.8108485e-06 7.0705068e-06 3.334392e-06 -4.9723534e-06 -330.23209 0 1421800 -330.23209 -330.23209 3.2754394e-08 8.6704793e-08 -1.0451e-08 2.2009387e-08 -330.23209 0 1421816 -330.23209 -330.23209 -9.2315963e-08 -6.2497772e-08 -1.0320558e-07 -1.1124454e-07 -330.23209 0 Loop time of 0.601129 on 1 procs for 740 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 = -330.22796605 -330.232093322 -330.232093322 Force two-norm initial, final = 0.962224 3.50578e-10 Force max component initial, final = 0.904097 1.37914e-10 Final line search alpha, max atom move = 1 1.37914e-10 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49444 | 0.49444 | 0.49444 | 0.0 | 82.25 Neigh | 0.029387 | 0.029387 | 0.029387 | 0.0 | 4.89 Comm | 0.018953 | 0.018953 | 0.018953 | 0.0 | 3.15 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00078607 | 0.00078607 | 0.00078607 | 0.0 | 0.13 Other | | 0.05742 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 76 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1421816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1421816 -330.28229 -330.28229 -258.44611 108.59707 -150.86185 -733.07353 -330.28229 0 1421900 -330.28658 -330.28658 -0.16430439 -25.529383 23.360632 1.6758376 -330.28658 0 1422000 -330.28666 -330.28666 -2.026594 3.5614676 -5.8332909 -3.8079587 -330.28666 0 1422100 -330.28666 -330.28666 -0.19258896 0.35373688 -0.63180561 -0.29969814 -330.28666 0 1422200 -330.28666 -330.28666 -0.18268184 -0.16482207 -0.09581304 -0.28741041 -330.28666 0 1422300 -330.28666 -330.28666 -0.0008743753 -0.004520425 0.00063680855 0.0012604905 -330.28666 0 1422400 -330.28666 -330.28666 -0.00061770676 -0.00056456929 -0.00066468728 -0.0006238637 -330.28666 0 1422500 -330.28666 -330.28666 -4.1649859e-06 2.5324281e-05 -2.6786854e-05 -1.1032385e-05 -330.28666 0 1422600 -330.28666 -330.28666 -6.3054859e-08 -4.1343354e-08 -5.1639361e-08 -9.6181861e-08 -330.28666 0 1422657 -330.28666 -330.28666 9.3760216e-09 1.6914963e-08 -3.8599951e-09 1.5073097e-08 -330.28666 0 Loop time of 0.677498 on 1 procs for 841 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.282291555 -330.286660499 -330.286660499 Force two-norm initial, final = 0.970696 4.33354e-11 Force max component initial, final = 0.908461 2.09515e-11 Final line search alpha, max atom move = 1 2.09515e-11 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55117 | 0.55117 | 0.55117 | 0.0 | 81.35 Neigh | 0.041165 | 0.041165 | 0.041165 | 0.0 | 6.08 Comm | 0.021394 | 0.021394 | 0.021394 | 0.0 | 3.16 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.02 Modify | 0.00089574 | 0.00089574 | 0.00089574 | 0.0 | 0.13 Other | | 0.06273 | | | 9.26 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: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 112 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1422657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1422657 -330.33005 -330.33005 -237.62009 105.18727 -151.05383 -666.99371 -330.33005 0 1422700 -330.33379 -330.33379 19.691781 14.568824 23.390374 21.116146 -330.33379 0 1422800 -330.33393 -330.33393 1.1847731 1.6520791 0.32721316 1.575027 -330.33393 0 1422900 -330.33393 -330.33393 0.7393298 0.73434943 0.43675239 1.0468876 -330.33393 0 1423000 -330.33393 -330.33393 0.070851216 0.087152216 0.077264361 0.048137072 -330.33393 0 1423100 -330.33393 -330.33393 0.017882778 0.016730117 0.01572333 0.021194888 -330.33393 0 1423200 -330.33393 -330.33393 0.0047148784 -0.0033669158 0.0083978737 0.0091136773 -330.33393 0 1423300 -330.33393 -330.33393 -0.00052625973 0.0017911361 -0.0040993226 0.00072940735 -330.33393 0 1423400 -330.33393 -330.33393 0.00014108075 6.8090484e-05 6.2163864e-05 0.0002929879 -330.33393 0 1423500 -330.33393 -330.33393 4.6842175e-09 2.2738152e-08 -2.3557828e-08 1.4872329e-08 -330.33393 0 1423513 -330.33393 -330.33393 2.8661762e-08 2.0483545e-08 2.7835484e-08 3.7666258e-08 -330.33393 0 Loop time of 0.758493 on 1 procs for 856 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.330047039 -330.333928983 -330.333928983 Force two-norm initial, final = 0.888761 6.37197e-11 Force max component initial, final = 0.826396 4.66772e-11 Final line search alpha, max atom move = 1 4.66772e-11 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62418 | 0.62418 | 0.62418 | 0.0 | 82.29 Neigh | 0.035396 | 0.035396 | 0.035396 | 0.0 | 4.67 Comm | 0.023779 | 0.023779 | 0.023779 | 0.0 | 3.13 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.02 Modify | 0.00091147 | 0.00091147 | 0.00091147 | 0.0 | 0.12 Other | | 0.07404 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 1423513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1423513 -330.36364 -330.36364 -183.69628 96.081753 -136.66322 -510.50736 -330.36364 0 1423600 -330.36615 -330.36615 27.647427 9.5104371 36.353611 37.078233 -330.36615 0 1423700 -330.36618 -330.36618 3.8188609 5.2438872 3.0472639 3.1654316 -330.36618 0 1423800 -330.36618 -330.36618 -0.35383009 -1.1460793 0.43408773 -0.34949865 -330.36618 0 1423900 -330.36618 -330.36618 -0.21609457 -0.95139116 -0.61746639 0.92057383 -330.36618 0 1424000 -330.36618 -330.36618 -0.048598279 0.044997921 0.0049697631 -0.19576252 -330.36618 0 1424100 -330.36618 -330.36618 -0.023110727 -0.018066726 -0.01219007 -0.039075385 -330.36618 0 1424193 -330.36618 -330.36618 0.041688783 -0.01814132 0.049982708 0.093224962 -330.36618 0 Loop time of 0.598406 on 1 procs for 680 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.363639095 -330.366183072 -330.366183072 Force two-norm initial, final = 0.690467 0.000156205 Force max component initial, final = 0.632387 0.000115501 Final line search alpha, max atom move = 1 0.000115501 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48778 | 0.48778 | 0.48778 | 0.0 | 81.51 Neigh | 0.033859 | 0.033859 | 0.033859 | 0.0 | 5.66 Comm | 0.018899 | 0.018899 | 0.018899 | 0.0 | 3.16 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00070548 | 0.00070548 | 0.00070548 | 0.0 | 0.12 Other | | 0.05704 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 1424193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1424193 -330.37536 -330.37536 -79.490406 92.957389 -100.6661 -230.76251 -330.37536 0 1424200 -330.37585 -330.37585 -8.7614057 -18.206813 -35.155773 27.078368 -330.37585 0 1424300 -330.37607 -330.37607 0.45876257 0.38565896 -0.77881724 1.769446 -330.37607 0 1424400 -330.37608 -330.37608 -1.604052 -0.27558072 -0.16513521 -4.3714401 -330.37608 0 1424500 -330.37608 -330.37608 -0.69431487 0.36536476 0.18321232 -2.6315217 -330.37608 0 1424600 -330.37608 -330.37608 -0.0058444759 -0.0043890687 -0.0087341279 -0.0044102312 -330.37608 0 1424700 -330.37608 -330.37608 -5.7033841e-05 -0.00085116675 -0.00071535999 0.0013954252 -330.37608 0 1424800 -330.37608 -330.37608 -2.9688854e-05 -8.4161372e-05 3.0540848e-05 -3.5446036e-05 -330.37608 0 1424900 -330.37608 -330.37608 2.9841472e-10 3.3830869e-08 -5.9601261e-08 2.6665636e-08 -330.37608 0 1424969 -330.37608 -330.37608 1.2036041e-08 2.4990424e-08 3.7573669e-09 7.360332e-09 -330.37608 0 Loop time of 0.653273 on 1 procs for 776 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.375362456 -330.376079439 -330.376079439 Force two-norm initial, final = 0.345323 5.60319e-11 Force max component initial, final = 0.28581 3.09431e-11 Final line search alpha, max atom move = 1 3.09431e-11 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54262 | 0.54262 | 0.54262 | 0.0 | 83.06 Neigh | 0.026472 | 0.026472 | 0.026472 | 0.0 | 4.05 Comm | 0.020211 | 0.020211 | 0.020211 | 0.0 | 3.09 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00076842 | 0.00076842 | 0.00076842 | 0.0 | 0.12 Other | | 0.06305 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 1424969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1424969 -330.35919 -330.35919 126.0083 138.56503 -41.815663 281.27554 -330.35919 0 1425000 -330.36004 -330.36004 -13.717472 2.6056714 -24.103953 -19.654136 -330.36004 0 1425100 -330.36009 -330.36009 -0.58084726 -0.48427214 -0.81861333 -0.43965631 -330.36009 0 1425200 -330.36009 -330.36009 -0.11621615 -0.47232174 0.78696485 -0.66329156 -330.36009 0 1425300 -330.36009 -330.36009 0.28590928 0.41945541 0.18441588 0.25385653 -330.36009 0 1425400 -330.36009 -330.36009 0.061512195 0.078577914 0.042816119 0.063142554 -330.36009 0 1425500 -330.36009 -330.36009 0.0073274506 0.010013125 -0.0071695074 0.019138735 -330.36009 0 1425600 -330.36009 -330.36009 0.017351871 0.031793746 -0.017042635 0.037304501 -330.36009 0 1425700 -330.36009 -330.36009 0.00017369582 0.003554552 -0.0031382385 0.00010477402 -330.36009 0 1425711 -330.36009 -330.36009 5.4199326e-06 0.00025620853 -0.00022226797 -1.7680763e-05 -330.36009 0 Loop time of 0.628279 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 = -330.359190782 -330.360088629 -330.360088629 Force two-norm initial, final = 0.408476 9.22058e-07 Force max component initial, final = 0.348345 3.17314e-07 Final line search alpha, max atom move = 1 3.17314e-07 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51511 | 0.51511 | 0.51511 | 0.0 | 81.99 Neigh | 0.033761 | 0.033761 | 0.033761 | 0.0 | 5.37 Comm | 0.019478 | 0.019478 | 0.019478 | 0.0 | 3.10 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00078416 | 0.00078416 | 0.00078416 | 0.0 | 0.12 Other | | 0.05899 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 Neighbor list builds = 86 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1425711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1425711 -330.31454 -330.31454 317.45892 160.66862 7.993043 783.71508 -330.31454 0 1425800 -330.31911 -330.31911 1.1500966 0.1735628 0.42510364 2.8516235 -330.31911 0 1425900 -330.31914 -330.31914 -0.43215758 0.0063105724 -0.21907483 -1.0837085 -330.31914 0 1426000 -330.31914 -330.31914 -0.69632726 -0.59726535 0.45190616 -1.9436226 -330.31914 0 1426100 -330.31914 -330.31914 -0.34669528 -0.57185704 -0.26009478 -0.20813402 -330.31914 0 1426200 -330.31914 -330.31914 0.013091331 0.0033678736 0.14510527 -0.10919915 -330.31914 0 1426300 -330.31914 -330.31914 -0.24664762 -0.11188519 -0.38761324 -0.24044444 -330.31914 0 1426400 -330.31914 -330.31914 -0.013746837 -0.07996361 -0.011737277 0.050460375 -330.31914 0 1426443 -330.31914 -330.31914 0.083695901 0.047311605 0.12705754 0.076718553 -330.31914 0 Loop time of 0.607896 on 1 procs for 732 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.314536751 -330.319137494 -330.319137494 Force two-norm initial, final = 1.0293 0.000197596 Force max component initial, final = 0.970692 0.00015742 Final line search alpha, max atom move = 1 0.00015742 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49891 | 0.49891 | 0.49891 | 0.0 | 82.07 Neigh | 0.031676 | 0.031676 | 0.031676 | 0.0 | 5.21 Comm | 0.018997 | 0.018997 | 0.018997 | 0.0 | 3.13 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00070763 | 0.00070763 | 0.00070763 | 0.0 | 0.12 Other | | 0.0575 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3426 ave 3426 max 3426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 82 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1426443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1426443 -330.25098 -330.25098 395.11028 105.88213 35.807556 1043.6412 -330.25098 0 1426500 -330.25844 -330.25844 5.003432 6.054895 8.9291566 0.026244379 -330.25844 0 1426600 -330.25856 -330.25856 3.752822 2.4626216 5.2026245 3.5932199 -330.25856 0 1426700 -330.25856 -330.25856 -0.12138417 -0.68782392 0.63391123 -0.31023981 -330.25856 0 1426800 -330.25856 -330.25856 5.7711127e-05 -0.003674577 -0.0042233321 0.0080710425 -330.25856 0 1426900 -330.25856 -330.25856 -3.5014941e-08 1.221369e-07 -1.5034887e-06 1.276307e-06 -330.25856 0 1427000 -330.25856 -330.25856 4.5650499e-08 3.104385e-08 5.8905179e-08 4.7002468e-08 -330.25856 0 1427037 -330.25856 -330.25856 -2.6926803e-09 1.5037323e-08 2.9989714e-09 -2.6114335e-08 -330.25856 0 Loop time of 0.484396 on 1 procs for 594 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.250978931 -330.258563565 -330.258563565 Force two-norm initial, final = 1.35161 3.97868e-11 Force max component initial, final = 1.29294 3.23454e-11 Final line search alpha, max atom move = 1 3.23454e-11 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39219 | 0.39219 | 0.39219 | 0.0 | 80.96 Neigh | 0.031591 | 0.031591 | 0.031591 | 0.0 | 6.52 Comm | 0.015323 | 0.015323 | 0.015323 | 0.0 | 3.16 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.03 Modify | 0.00059915 | 0.00059915 | 0.00059915 | 0.0 | 0.12 Other | | 0.04457 | | | 9.20 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: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 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 : 1427037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1427037 -330.17673 -330.17673 412.17404 32.205448 47.427329 1156.8894 -330.17673 0 1427100 -330.1855 -330.1855 -1.7136383 2.6294094 -32.85225 25.081926 -330.1855 0 1427200 -330.18568 -330.18568 -9.8352016 -16.393738 -3.4377667 -9.6741 -330.18568 0 1427300 -330.18568 -330.18568 -0.27849098 -0.71207602 0.68185962 -0.80525655 -330.18568 0 1427400 -330.18568 -330.18568 -0.054857738 0.031395254 -0.28188839 0.085919917 -330.18568 0 1427500 -330.18568 -330.18568 -0.0039906849 -0.0056605712 -0.0047907218 -0.0015207617 -330.18568 0 1427600 -330.18568 -330.18568 0.00061750534 0.00060169412 0.00050280306 0.00074801884 -330.18568 0 1427700 -330.18568 -330.18568 -3.0538267e-06 -1.1952164e-06 -7.7206704e-07 -7.1941966e-06 -330.18568 0 1427800 -330.18568 -330.18568 -7.5332157e-09 -7.9722614e-08 1.0224831e-08 4.6898135e-08 -330.18568 0 1427895 -330.18568 -330.18568 -1.1943313e-08 -8.4477555e-09 -7.4087991e-08 4.6705806e-08 -330.18568 0 Loop time of 0.74516 on 1 procs for 858 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.176731603 -330.185679749 -330.185679749 Force two-norm initial, final = 1.4919 1.1041e-10 Force max component initial, final = 1.43364 9.1837e-11 Final line search alpha, max atom move = 1 9.1837e-11 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60333 | 0.60333 | 0.60333 | 0.0 | 80.97 Neigh | 0.046275 | 0.046275 | 0.046275 | 0.0 | 6.21 Comm | 0.023623 | 0.023623 | 0.023623 | 0.0 | 3.17 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.02 Modify | 0.00091743 | 0.00091743 | 0.00091743 | 0.0 | 0.12 Other | | 0.07084 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 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 : 1427895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1427895 -330.09825 -330.09825 403.58345 -26.339789 51.707451 1185.3827 -330.09825 0 1427900 -330.10454 -330.10454 -204.12101 -154.89357 -377.35758 -80.111881 -330.10454 0 1428000 -330.1073 -330.1073 7.6833112 2.8264122 10.358532 9.8649894 -330.1073 0 1428100 -330.10734 -330.10734 0.74763043 1.7578027 -3.5254394 4.010528 -330.10734 0 1428200 -330.10734 -330.10734 -0.84362087 -1.3982774 -1.0123856 -0.12019961 -330.10734 0 1428300 -330.10734 -330.10734 -0.0064169786 -0.0096243928 0.002824832 -0.012451375 -330.10734 0 1428400 -330.10734 -330.10734 -0.0014610667 -0.0093535476 0.0063048607 -0.0013345133 -330.10734 0 1428500 -330.10734 -330.10734 0.00088559345 0.001017028 0.0010391949 0.0006005574 -330.10734 0 1428600 -330.10734 -330.10734 1.3712897e-07 2.0229231e-05 1.9513712e-05 -3.9331556e-05 -330.10734 0 1428700 -330.10734 -330.10734 -1.8315686e-10 3.7604205e-08 2.3174109e-08 -6.1327784e-08 -330.10734 0 1428706 -330.10734 -330.10734 -2.4226914e-07 -1.5403529e-07 -2.2803226e-07 -3.4473986e-07 -330.10734 0 Loop time of 0.677675 on 1 procs for 811 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.098251941 -330.107337886 -330.107337886 Force two-norm initial, final = 1.52783 5.47711e-10 Force max component initial, final = 1.46937 4.27232e-10 Final line search alpha, max atom move = 1 4.27232e-10 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55344 | 0.55344 | 0.55344 | 0.0 | 81.67 Neigh | 0.038971 | 0.038971 | 0.038971 | 0.0 | 5.75 Comm | 0.021273 | 0.021273 | 0.021273 | 0.0 | 3.14 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.00077224 | 0.00077224 | 0.00077224 | 0.0 | 0.11 Other | | 0.06305 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 99 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1428706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1428706 -330.02095 -330.02095 385.74272 -55.850285 54.430386 1158.6481 -330.02095 0 1428800 -330.02932 -330.02932 -6.1568786 -27.538872 3.9423731 5.1258626 -330.02932 0 1428900 -330.02937 -330.02937 -4.7969391 -5.896851 -2.1894088 -6.3045574 -330.02937 0 1429000 -330.02937 -330.02937 -0.72365153 -1.2802968 -0.61119627 -0.27946152 -330.02937 0 1429100 -330.02937 -330.02937 -0.033215435 0.074207771 -0.16185317 -0.012000901 -330.02937 0 1429200 -330.02937 -330.02937 0.037448987 0.041894381 0.037391056 0.033061525 -330.02937 0 1429300 -330.02937 -330.02937 -0.0003206149 0.0089134509 -0.0077242042 -0.0021510914 -330.02937 0 1429400 -330.02937 -330.02937 3.5857611e-05 0.0041646667 -0.0025368183 -0.0015202756 -330.02937 0 1429500 -330.02937 -330.02937 -2.5241802e-06 -0.00016913406 0.00014885723 1.2704289e-05 -330.02937 0 1429600 -330.02937 -330.02937 -4.2435542e-09 4.8488356e-09 -1.8687544e-09 -1.5710744e-08 -330.02937 0 1429642 -330.02937 -330.02937 -1.5087543e-09 -5.4654207e-09 -1.495733e-09 2.4348908e-09 -330.02937 0 Loop time of 0.798058 on 1 procs for 936 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.0209544 -330.029369155 -330.029369155 Force two-norm initial, final = 1.49362 1.14756e-11 Force max component initial, final = 1.43665 6.7804e-12 Final line search alpha, max atom move = 1 6.7804e-12 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6569 | 0.6569 | 0.6569 | 0.0 | 82.31 Neigh | 0.037252 | 0.037252 | 0.037252 | 0.0 | 4.67 Comm | 0.025094 | 0.025094 | 0.025094 | 0.0 | 3.14 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.02 Modify | 0.0010047 | 0.0010047 | 0.0010047 | 0.0 | 0.13 Other | | 0.07764 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 1429642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1429642 -329.9492 -329.9492 362.75109 -58.549512 57.221008 1089.5818 -329.9492 0 1429700 -329.95623 -329.95623 9.9156013 7.9010002 5.0375779 16.808226 -329.95623 0 1429800 -329.95643 -329.95643 1.2136818 -0.84415852 3.4421428 1.0430612 -329.95643 0 1429900 -329.95643 -329.95643 1.6480893 2.5986807 0.34970116 1.9958861 -329.95643 0 1430000 -329.95643 -329.95643 -0.030128293 -0.039082235 -0.0086370189 -0.042665626 -329.95643 0 1430100 -329.95643 -329.95643 0.00017614678 0.00011620932 0.00023035174 0.00018187928 -329.95643 0 1430200 -329.95643 -329.95643 5.3677842e-08 -1.8782242e-08 1.7984089e-07 -2.5120656e-11 -329.95643 0 1430300 -329.95643 -329.95643 3.8113495e-09 3.7717562e-09 -2.2465356e-09 9.9088279e-09 -329.95643 0 1430302 -329.95643 -329.95643 7.5734886e-09 6.6150129e-09 1.674307e-08 -6.3761667e-10 -329.95643 0 Loop time of 0.557687 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 = -329.949196065 -329.95643383 -329.95643383 Force two-norm initial, final = 1.40404 2.5447e-11 Force max component initial, final = 1.35141 2.07718e-11 Final line search alpha, max atom move = 1 2.07718e-11 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45444 | 0.45444 | 0.45444 | 0.0 | 81.49 Neigh | 0.031401 | 0.031401 | 0.031401 | 0.0 | 5.63 Comm | 0.017846 | 0.017846 | 0.017846 | 0.0 | 3.20 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.02 Modify | 0.00069666 | 0.00069666 | 0.00069666 | 0.0 | 0.12 Other | | 0.05318 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 1430302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1430302 -329.88596 -329.88596 329.04094 -52.69978 56.770916 983.05169 -329.88596 0 1430400 -329.89169 -329.89169 -2.1132085 -4.9661747 3.7296742 -5.1031251 -329.89169 0 1430500 -329.89172 -329.89172 1.7689155 1.8027781 4.794764 -1.2907956 -329.89172 0 1430600 -329.89172 -329.89172 0.16698606 0.10049542 0.17635699 0.22410577 -329.89172 0 1430700 -329.89172 -329.89172 -0.0015947849 0.012961342 0.00012124037 -0.017866937 -329.89172 0 1430800 -329.89172 -329.89172 -0.00026821064 -0.00020579488 -0.0012308249 0.00063198785 -329.89172 0 1430900 -329.89172 -329.89172 0.004755828 0.0048667012 0.0055122712 0.0038885116 -329.89172 0 1431000 -329.89172 -329.89172 -0.00011773669 -0.00015416088 5.9257333e-05 -0.00025830654 -329.89172 0 1431100 -329.89172 -329.89172 1.2313237e-09 4.9983814e-08 2.6259986e-08 -7.2549829e-08 -329.89172 0 1431165 -329.89172 -329.89172 -2.4242986e-09 -4.090965e-09 -3.5315207e-09 3.4958977e-10 -329.89172 0 Loop time of 0.693248 on 1 procs for 863 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.88596206 -329.891720876 -329.891720876 Force two-norm initial, final = 1.26606 8.4394e-12 Force max component initial, final = 1.21963 5.07764e-12 Final line search alpha, max atom move = 1 5.07764e-12 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57756 | 0.57756 | 0.57756 | 0.0 | 83.31 Neigh | 0.026412 | 0.026412 | 0.026412 | 0.0 | 3.81 Comm | 0.021507 | 0.021507 | 0.021507 | 0.0 | 3.10 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.02 Modify | 0.00089788 | 0.00089788 | 0.00089788 | 0.0 | 0.13 Other | | 0.06672 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 1431165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1431165 -329.83254 -329.83254 280.51582 -54.077261 50.328724 845.29599 -329.83254 0 1431200 -329.83657 -329.83657 -8.9034611 -19.653331 -29.437655 22.380602 -329.83657 0 1431300 -329.83672 -329.83672 2.9606594 2.8015023 2.5925061 3.4879698 -329.83672 0 1431400 -329.83672 -329.83672 -0.27052316 -0.55442699 0.36649636 -0.62363886 -329.83672 0 1431500 -329.83672 -329.83672 -0.23033365 -0.56718576 -0.034469566 -0.089345627 -329.83672 0 1431600 -329.83672 -329.83672 -0.067414788 -0.052806564 -0.058201771 -0.091236028 -329.83672 0 1431700 -329.83672 -329.83672 -0.039745761 -0.031411875 -0.15867391 0.070848499 -329.83672 0 1431800 -329.83672 -329.83672 -0.017351838 0.032136083 -0.050606189 -0.033585408 -329.83672 0 1431843 -329.83672 -329.83672 0.0051887801 0.026600455 -0.015039786 0.004005671 -329.83672 0 Loop time of 0.564069 on 1 procs for 678 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.832538625 -329.836724304 -329.836724304 Force two-norm initial, final = 1.08864 3.88908e-05 Force max component initial, final = 1.049 3.30228e-05 Final line search alpha, max atom move = 1 3.30228e-05 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4598 | 0.4598 | 0.4598 | 0.0 | 81.52 Neigh | 0.03181 | 0.03181 | 0.03181 | 0.0 | 5.64 Comm | 0.017958 | 0.017958 | 0.017958 | 0.0 | 3.18 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00067258 | 0.00067258 | 0.00067258 | 0.0 | 0.12 Other | | 0.05369 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 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 : 1431843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1431843 -329.78897 -329.78897 224.62382 -55.383538 40.317974 688.93701 -329.78897 0 1431900 -329.79167 -329.79167 5.6277546 -39.113877 31.701283 24.295857 -329.79167 0 1432000 -329.79172 -329.79172 1.6581809 9.662671 -6.4372703 1.7491421 -329.79172 0 1432100 -329.79172 -329.79172 0.10937058 0.21942444 0.063316668 0.045370638 -329.79172 0 1432200 -329.79172 -329.79172 7.4692684e-05 -0.019353146 -0.016300972 0.035878196 -329.79172 0 1432275 -329.79172 -329.79172 2.3125894e-05 -0.00043096559 0.00056178277 -6.1439497e-05 -329.79172 0 Loop time of 0.397472 on 1 procs for 432 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.788972591 -329.791724758 -329.791724758 Force two-norm initial, final = 0.88778 8.85599e-07 Force max component initial, final = 0.855164 6.97454e-07 Final line search alpha, max atom move = 1 6.97454e-07 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30926 | 0.30926 | 0.30926 | 0.0 | 77.81 Neigh | 0.037522 | 0.037522 | 0.037522 | 0.0 | 9.44 Comm | 0.013356 | 0.013356 | 0.013356 | 0.0 | 3.36 Output | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.02 Modify | 0.00046539 | 0.00046539 | 0.00046539 | 0.0 | 0.12 Other | | 0.0368 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 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 : 1432275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1432275 -329.75515 -329.75515 172.3848 -40.051374 30.304515 526.90125 -329.75515 0 1432300 -329.75663 -329.75663 -3.3651624 -39.72295 -25.139767 54.767229 -329.75663 0 1432400 -329.75675 -329.75675 -2.9977072 -2.0347195 -4.0614285 -2.8969735 -329.75675 0 1432500 -329.75675 -329.75675 -0.078994253 -0.048345317 0.62370356 -0.812341 -329.75675 0 1432600 -329.75675 -329.75675 -0.0048368732 0.0047041313 -0.01927743 6.2679312e-05 -329.75675 0 1432700 -329.75675 -329.75675 -0.0012231862 -0.0005474182 -0.000334473 -0.0027876675 -329.75675 0 1432800 -329.75675 -329.75675 7.471074e-06 7.4534113e-05 2.5800258e-05 -7.7921149e-05 -329.75675 0 1432900 -329.75675 -329.75675 4.1520074e-06 -8.6626403e-07 2.2128191e-05 -8.8059042e-06 -329.75675 0 1433000 -329.75675 -329.75675 -5.264592e-09 2.0217321e-08 -1.1726243e-07 8.1251334e-08 -329.75675 0 1433100 -329.75675 -329.75675 1.3994165e-08 1.2154508e-08 1.4726964e-08 1.5101025e-08 -329.75675 0 1433154 -329.75675 -329.75675 5.611945e-09 1.6198552e-09 4.2588217e-09 1.0957158e-08 -329.75675 0 Loop time of 0.794914 on 1 procs for 879 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 = -329.755145544 -329.756752687 -329.756752687 Force two-norm initial, final = 0.678568 1.5938e-11 Force max component initial, final = 0.654157 1.36026e-11 Final line search alpha, max atom move = 1 1.36026e-11 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6697 | 0.6697 | 0.6697 | 0.0 | 84.25 Neigh | 0.022934 | 0.022934 | 0.022934 | 0.0 | 2.89 Comm | 0.023754 | 0.023754 | 0.023754 | 0.0 | 2.99 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.02 Modify | 0.00096726 | 0.00096726 | 0.00096726 | 0.0 | 0.12 Other | | 0.07738 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14689 ave 14689 max 14689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14689 Ave neighs/atom = 126.629 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 : 1433154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1433154 -329.73144 -329.73144 125.41852 -8.9871246 21.040563 364.20211 -329.73144 0 1433200 -329.73219 -329.73219 -31.505185 -8.3296738 -55.639449 -30.546433 -329.73219 0 1433300 -329.73221 -329.73221 -0.063279394 1.137914 -0.44617285 -0.88157935 -329.73221 0 1433400 -329.73221 -329.73221 0.022734352 -0.048423151 0.007881324 0.10874488 -329.73221 0 1433500 -329.73221 -329.73221 0.018801508 0.16133135 -0.067891872 -0.037034952 -329.73221 0 1433600 -329.73221 -329.73221 0.00050248646 0.00039619871 0.00081723837 0.00029402232 -329.73221 0 1433700 -329.73221 -329.73221 1.4544505e-06 1.9863933e-07 7.5531225e-07 3.4093999e-06 -329.73221 0 1433800 -329.73221 -329.73221 -2.6430911e-07 -3.7770315e-07 -1.209415e-07 -2.9428268e-07 -329.73221 0 1433823 -329.73221 -329.73221 9.3155962e-09 1.0488049e-08 1.1911645e-08 5.5470954e-09 -329.73221 0 Loop time of 1.02376 on 1 procs for 669 steps with 116 atoms 57.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.731438252 -329.732214162 -329.732214162 Force two-norm initial, final = 0.467959 4.35799e-11 Force max component initial, final = 0.45223 1.47924e-11 Final line search alpha, max atom move = 1 1.47924e-11 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83255 | 0.83255 | 0.83255 | 0.0 | 81.32 Neigh | 0.027463 | 0.027463 | 0.027463 | 0.0 | 2.68 Comm | 0.051338 | 0.051338 | 0.051338 | 0.0 | 5.01 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.02 Modify | 0.00076079 | 0.00076079 | 0.00076079 | 0.0 | 0.07 Other | | 0.1115 | | | 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: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 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 : 1433823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1433823 -329.71859 -329.71859 73.734607 12.307754 11.658035 197.23803 -329.71859 0 1433900 -329.71883 -329.71883 -0.75600302 -0.57409919 -0.60186973 -1.0920401 -329.71883 0 1434000 -329.71883 -329.71883 -1.0065444 -0.99317081 -0.015443508 -2.011019 -329.71883 0 1434100 -329.71883 -329.71883 -0.30230899 -0.33207635 0.031785379 -0.606636 -329.71883 0 1434200 -329.71883 -329.71883 0.055972288 -0.18461254 0.46779345 -0.11526404 -329.71883 0 1434300 -329.71883 -329.71883 6.5546817e-05 -0.00096881524 -0.0035750633 0.004740519 -329.71883 0 1434400 -329.71883 -329.71883 -1.4752536e-06 4.7558144e-06 7.9633295e-06 -1.7144905e-05 -329.71883 0 1434500 -329.71883 -329.71883 -2.455875e-08 -4.0428713e-07 -4.8090495e-07 8.1151583e-07 -329.71883 0 1434600 -329.71883 -329.71883 -4.7844779e-08 -7.8897596e-08 -5.4151977e-08 -1.0484764e-08 -329.71883 0 1434629 -329.71883 -329.71883 -2.6206021e-09 -2.4960973e-09 -2.7789281e-09 -2.5867808e-09 -329.71883 0 Loop time of 1.21717 on 1 procs for 806 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 = -329.718593317 -329.71883195 -329.71883195 Force two-norm initial, final = 0.254122 6.65189e-12 Force max component initial, final = 0.244938 3.45125e-12 Final line search alpha, max atom move = 1 3.45125e-12 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.006 | 1.006 | 1.006 | 0.0 | 82.65 Neigh | 0.017598 | 0.017598 | 0.017598 | 0.0 | 1.45 Comm | 0.042068 | 0.042068 | 0.042068 | 0.0 | 3.46 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.01 Modify | 0.00097322 | 0.00097322 | 0.00097322 | 0.0 | 0.08 Other | | 0.1504 | | | 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: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 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 : 1434629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1434629 -329.7171 -329.7171 9.7171626 3.5894475 1.6508361 23.911204 -329.7171 0 1434700 -329.71712 -329.71712 0.74925475 1.1310842 0.33770751 0.7789725 -329.71712 0 1434800 -329.71712 -329.71712 0.81189211 1.943496 -0.098929175 0.5911095 -329.71712 0 1434900 -329.71712 -329.71712 0.26948591 0.39359554 0.051393211 0.36346898 -329.71712 0 1435000 -329.71712 -329.71712 0.32054932 0.2324484 -0.14587376 0.87507333 -329.71712 0 1435100 -329.71712 -329.71712 0.0027076853 0.0050456702 0.0015412489 0.0015361368 -329.71712 0 1435200 -329.71712 -329.71712 -4.8443336e-05 -0.0011165815 0.00034329723 0.00062795426 -329.71712 0 1435300 -329.71712 -329.71712 -9.6189927e-06 -8.0076587e-06 1.9254373e-05 -4.0103693e-05 -329.71712 0 1435400 -329.71712 -329.71712 4.1307107e-09 7.0077566e-09 3.53068e-09 1.8536955e-09 -329.71712 0 1435473 -329.71712 -329.71712 -6.361478e-09 -1.0428241e-08 -5.385532e-09 -3.2706613e-09 -329.71712 0 Loop time of 1.22452 on 1 procs for 844 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 = -329.717099124 -329.71711639 -329.71711639 Force two-norm initial, final = 0.0346564 1.86745e-11 Force max component initial, final = 0.0296958 1.29511e-11 Final line search alpha, max atom move = 1 1.29511e-11 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1064 | 1.1064 | 1.1064 | 0.0 | 90.35 Neigh | 0.0059133 | 0.0059133 | 0.0059133 | 0.0 | 0.48 Comm | 0.037101 | 0.037101 | 0.037101 | 0.0 | 3.03 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.00096107 | 0.00096107 | 0.00096107 | 0.0 | 0.08 Other | | 0.07398 | | | 6.04 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: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 Neighbor list builds = 12 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 : 1435473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1435473 -329.72694 -329.72694 -54.898238 -11.090125 -8.0829787 -145.52161 -329.72694 0 1435500 -329.72708 -329.72708 -3.1867599 3.8251854 -3.8173401 -9.5681252 -329.72708 0 1435600 -329.72709 -329.72709 2.0984379 3.3461976 -0.35154511 3.3006612 -329.72709 0 1435700 -329.72709 -329.72709 0.56047308 1.2543149 1.2071106 -0.78000635 -329.72709 0 1435800 -329.72709 -329.72709 0.78364561 0.76379123 1.3219363 0.26520929 -329.72709 0 1435900 -329.72709 -329.72709 -0.10230302 0.14324655 -0.2334321 -0.21672351 -329.72709 0 1436000 -329.72709 -329.72709 -0.13069508 -0.17319545 -0.070776768 -0.14811301 -329.72709 0 1436100 -329.72709 -329.72709 -0.049119071 0.00019686122 -0.079285123 -0.06826895 -329.72709 0 1436200 -329.72709 -329.72709 -0.00096887241 0.022937176 -0.027682171 0.0018383777 -329.72709 0 1436268 -329.72709 -329.72709 -0.0013528551 -0.0011588293 -0.00072513839 -0.0021745975 -329.72709 0 Loop time of 0.701806 on 1 procs for 795 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 = -329.726942829 -329.727087618 -329.727087618 Force two-norm initial, final = 0.188248 3.2189e-06 Force max component initial, final = 0.180728 2.70071e-06 Final line search alpha, max atom move = 1 2.70071e-06 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55461 | 0.55461 | 0.55461 | 0.0 | 79.03 Neigh | 0.059243 | 0.059243 | 0.059243 | 0.0 | 8.44 Comm | 0.017374 | 0.017374 | 0.017374 | 0.0 | 2.48 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.02 Modify | 0.00072384 | 0.00072384 | 0.00072384 | 0.0 | 0.10 Other | | 0.0697 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1436268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1436268 -329.74769 -329.74769 -105.3195 0.843318 -16.540206 -300.26162 -329.74769 0 1436300 -329.74824 -329.74824 5.5615302 5.6018445 5.8760327 5.2067134 -329.74824 0 1436400 -329.74826 -329.74826 0.45821506 1.5710994 0.61526112 -0.81171534 -329.74826 0 1436500 -329.74827 -329.74827 -1.5419858 -0.81033908 -2.3077314 -1.5078869 -329.74827 0 1436600 -329.74827 -329.74827 -1.0267401 -1.3916832 -0.87492909 -0.81360797 -329.74827 0 1436700 -329.74827 -329.74827 0.0020515055 0.02351983 -0.018244237 0.0008789243 -329.74827 0 1436800 -329.74827 -329.74827 0.0053657379 0.0085918381 0.0023872432 0.0051181324 -329.74827 0 1436900 -329.74827 -329.74827 -1.6677483e-05 0.00024672057 -2.5744947e-05 -0.00027100807 -329.74827 0 1437000 -329.74827 -329.74827 1.4486904e-05 8.4136317e-06 7.410936e-06 2.7636143e-05 -329.74827 0 1437054 -329.74827 -329.74827 -9.7197543e-09 -9.4706298e-09 -1.0899511e-08 -8.7891219e-09 -329.74827 0 Loop time of 0.791816 on 1 procs for 786 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 = -329.747691709 -329.748268609 -329.748268609 Force two-norm initial, final = 0.386243 4.61934e-11 Force max component initial, final = 0.372886 1.57813e-11 Final line search alpha, max atom move = 1 1.57813e-11 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69702 | 0.69702 | 0.69702 | 0.0 | 88.03 Neigh | 0.02281 | 0.02281 | 0.02281 | 0.0 | 2.88 Comm | 0.017843 | 0.017843 | 0.017843 | 0.0 | 2.25 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.02 Modify | 0.00066638 | 0.00066638 | 0.00066638 | 0.0 | 0.08 Other | | 0.05334 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 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 : 1437054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1437054 -329.77863 -329.77863 -146.00424 29.346169 -23.953121 -443.40576 -329.77863 0 1437100 -329.77985 -329.77985 -10.881342 11.12698 -26.827246 -16.943759 -329.77985 0 1437200 -329.7799 -329.7799 -7.192487 -11.692817 -5.8040748 -4.0805695 -329.7799 0 1437300 -329.7799 -329.7799 0.095931424 0.0636255 0.13168388 0.092484891 -329.7799 0 1437400 -329.7799 -329.7799 0.25796104 0.41984034 -0.12982238 0.48386515 -329.7799 0 1437500 -329.7799 -329.7799 -0.28058974 -0.25935418 -0.20332036 -0.37909468 -329.7799 0 1437600 -329.7799 -329.7799 -0.026424808 -0.069295785 0.051012642 -0.060991283 -329.7799 0 1437700 -329.7799 -329.7799 -0.21542395 -0.1795205 -0.24986211 -0.21688924 -329.7799 0 1437800 -329.7799 -329.7799 -0.0012262978 0.015054424 0.035843511 -0.054576829 -329.7799 0 1437854 -329.7799 -329.7799 -0.012777739 -0.010211294 -0.015022061 -0.013099861 -329.7799 0 Loop time of 1.10942 on 1 procs for 800 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 = -329.778632208 -329.7798988 -329.7798988 Force two-norm initial, final = 0.571172 2.79554e-05 Force max component initial, final = 0.5506 1.86513e-05 Final line search alpha, max atom move = 1 1.86513e-05 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95131 | 0.95131 | 0.95131 | 0.0 | 85.75 Neigh | 0.024569 | 0.024569 | 0.024569 | 0.0 | 2.21 Comm | 0.026438 | 0.026438 | 0.026438 | 0.0 | 2.38 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.01 Modify | 0.00080061 | 0.00080061 | 0.00080061 | 0.0 | 0.07 Other | | 0.1062 | | | 9.57 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: 14709 ave 14709 max 14709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14709 Ave neighs/atom = 126.802 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 : 1437854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1437854 -329.81929 -329.81929 -189.95536 45.704766 -31.615833 -583.95502 -329.81929 0 1437900 -329.82146 -329.82146 -9.4377189 -21.258323 -24.80526 17.750426 -329.82146 0 1438000 -329.82153 -329.82153 -3.4982975 -2.3657754 -2.0537694 -6.0753476 -329.82153 0 1438100 -329.82153 -329.82153 -0.15742993 -0.31005679 0.25861775 -0.42085074 -329.82153 0 1438200 -329.82153 -329.82153 -0.0050332119 0.011149177 -0.016480718 -0.0097680944 -329.82153 0 1438300 -329.82153 -329.82153 -9.6268084e-07 8.876413e-06 -1.3497252e-05 1.7327965e-06 -329.82153 0 1438396 -329.82153 -329.82153 -5.6360743e-08 -3.7504408e-07 3.2278819e-07 -1.1682634e-07 -329.82153 0 Loop time of 0.629526 on 1 procs for 542 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 = -329.819294267 -329.821529541 -329.821529541 Force two-norm initial, final = 0.752505 1.10677e-09 Force max component initial, final = 0.725032 4.65528e-10 Final line search alpha, max atom move = 1 4.65528e-10 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50691 | 0.50691 | 0.50691 | 0.0 | 80.52 Neigh | 0.043725 | 0.043725 | 0.043725 | 0.0 | 6.95 Comm | 0.031607 | 0.031607 | 0.031607 | 0.0 | 5.02 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00064445 | 0.00064445 | 0.00064445 | 0.0 | 0.10 Other | | 0.04654 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 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 : 1438396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1438396 -329.86982 -329.86982 -240.51625 41.843018 -39.911174 -723.48058 -329.86982 0 1438400 -329.87094 -329.87094 -615.58773 -1026.7203 -692.02081 -128.02206 -329.87094 0 1438500 -329.87331 -329.87331 -4.7420011 -8.939701 0.4113878 -5.6976902 -329.87331 0 1438600 -329.87332 -329.87332 1.5488219 1.0067753 2.7973203 0.84237014 -329.87332 0 1438700 -329.87332 -329.87332 0.56749753 0.31840097 0.83480973 0.5492819 -329.87332 0 1438800 -329.87333 -329.87333 0.094312708 0.2113657 0.10745843 -0.035886013 -329.87333 0 1438900 -329.87333 -329.87333 -0.016879523 -0.046482224 -0.0064315254 0.0022751801 -329.87333 0 1439000 -329.87333 -329.87333 0.0058722993 0.018421522 0.0036502725 -0.0044548963 -329.87333 0 1439100 -329.87333 -329.87333 -0.00023500197 0.00097310037 -0.0051986262 0.0035205199 -329.87333 0 1439200 -329.87333 -329.87333 -3.5857729e-07 2.9403851e-06 -3.4057643e-06 -6.1035269e-07 -329.87333 0 1439242 -329.87333 -329.87333 5.0401602e-08 2.0985812e-08 4.9970701e-08 8.0248294e-08 -329.87333 0 Loop time of 0.90057 on 1 procs for 846 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 = -329.86982083 -329.873325196 -329.873325196 Force two-norm initial, final = 0.930758 1.88445e-10 Force max component initial, final = 0.898109 9.96282e-11 Final line search alpha, max atom move = 1 9.96282e-11 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76477 | 0.76477 | 0.76477 | 0.0 | 84.92 Neigh | 0.032885 | 0.032885 | 0.032885 | 0.0 | 3.65 Comm | 0.024552 | 0.024552 | 0.024552 | 0.0 | 2.73 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.02 Modify | 0.00096965 | 0.00096965 | 0.00096965 | 0.0 | 0.11 Other | | 0.07719 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1439242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1439242 -329.93063 -329.93063 -288.62359 32.786506 -46.885789 -851.77148 -329.93063 0 1439300 -329.93552 -329.93552 -39.625504 -71.163524 2.5404947 -50.253482 -329.93552 0 1439400 -329.93561 -329.93561 0.90178168 -0.067788417 5.471122 -2.6979885 -329.93561 0 1439500 -329.93561 -329.93561 -0.55889447 -0.29025465 -1.2848327 -0.10159608 -329.93561 0 1439600 -329.93561 -329.93561 -0.29370132 -1.6776779 1.0605455 -0.26397165 -329.93561 0 1439700 -329.93561 -329.93561 0.0081660538 0.076665343 -0.097209532 0.04504235 -329.93561 0 1439800 -329.93561 -329.93561 0.0080885586 0.0068304208 0.0089657192 0.0084695358 -329.93561 0 1439900 -329.93561 -329.93561 0.0014813589 0.0035051584 0.0017536301 -0.00081471163 -329.93561 0 1439942 -329.93561 -329.93561 4.3603058e-06 -0.00036955414 -0.0003053373 0.00068797236 -329.93561 0 Loop time of 0.779928 on 1 procs for 700 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 = -329.930628338 -329.935608738 -329.935608738 Force two-norm initial, final = 1.0946 1.25038e-06 Force max component initial, final = 1.05713 8.53949e-07 Final line search alpha, max atom move = 1 8.53949e-07 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59972 | 0.59972 | 0.59972 | 0.0 | 76.89 Neigh | 0.093279 | 0.093279 | 0.093279 | 0.0 | 11.96 Comm | 0.017147 | 0.017147 | 0.017147 | 0.0 | 2.20 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00068355 | 0.00068355 | 0.00068355 | 0.0 | 0.09 Other | | 0.06897 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1439942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1439942 -330.00133 -330.00133 -321.17407 35.187605 -49.298368 -949.41146 -330.00133 0 1440000 -330.00756 -330.00756 -16.887225 -38.536514 -19.993608 7.8684468 -330.00756 0 1440100 -330.00773 -330.00773 1.1048965 -0.01432287 2.1136658 1.2153465 -330.00773 0 1440200 -330.00773 -330.00773 -0.70118202 -0.028719403 -1.0746439 -1.0001827 -330.00773 0 1440300 -330.00773 -330.00773 0.016560432 -0.13831845 0.28622399 -0.098224244 -330.00773 0 1440400 -330.00773 -330.00773 0.006195059 0.084320377 -0.056532851 -0.0092023492 -330.00773 0 1440500 -330.00773 -330.00773 0.0038693529 0.0022232682 0.005179986 0.0042048045 -330.00773 0 1440572 -330.00773 -330.00773 0.00016361982 -0.0007768295 0.00036409047 0.00090359848 -330.00773 0 Loop time of 0.692732 on 1 procs for 630 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 = -330.001332957 -330.007731053 -330.007731053 Force two-norm initial, final = 1.22022 1.5524e-06 Force max component initial, final = 1.17799 1.12134e-06 Final line search alpha, max atom move = 1 1.12134e-06 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49993 | 0.49993 | 0.49993 | 0.0 | 72.17 Neigh | 0.087583 | 0.087583 | 0.087583 | 0.0 | 12.64 Comm | 0.029385 | 0.029385 | 0.029385 | 0.0 | 4.24 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00059056 | 0.00059056 | 0.00059056 | 0.0 | 0.09 Other | | 0.07512 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 154 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 : 1440572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1440572 -330.07961 -330.07961 -334.75079 43.504063 -47.707838 -1000.0486 -330.07961 0 1440600 -330.08662 -330.08662 -8.5118004 6.3964862 -25.754506 -6.177381 -330.08662 0 1440700 -330.08705 -330.08705 7.0891659 11.889366 1.2544671 8.1236642 -330.08705 0 1440800 -330.08707 -330.08707 -0.69044054 -0.2152692 -1.9447734 0.088721013 -330.08707 0 1440900 -330.08707 -330.08707 -1.2641815 -0.63600907 0.15999032 -3.3165259 -330.08707 0 1441000 -330.08707 -330.08707 -0.022828314 -0.026266016 0.0090845064 -0.051303433 -330.08707 0 1441100 -330.08707 -330.08707 -4.8181678e-05 -0.00021500184 0.00063841579 -0.00056795898 -330.08707 0 1441200 -330.08707 -330.08707 -4.8519095e-05 -5.7241114e-05 -5.9359764e-05 -2.8956406e-05 -330.08707 0 1441300 -330.08707 -330.08707 1.2274944e-06 1.6298268e-06 1.3621797e-06 6.9047651e-07 -330.08707 0 1441394 -330.08707 -330.08707 -9.109918e-08 -1.7112131e-07 -1.0615272e-08 -9.156096e-08 -330.08707 0 Loop time of 0.785684 on 1 procs for 822 steps with 116 atoms 76.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.079613307 -330.087066337 -330.087066337 Force two-norm initial, final = 1.28681 2.41708e-10 Force max component initial, final = 1.24046 2.12147e-10 Final line search alpha, max atom move = 1 2.12147e-10 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64952 | 0.64952 | 0.64952 | 0.0 | 82.67 Neigh | 0.03791 | 0.03791 | 0.03791 | 0.0 | 4.83 Comm | 0.01906 | 0.01906 | 0.01906 | 0.0 | 2.43 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.02 Modify | 0.012937 | 0.012937 | 0.012937 | 0.0 | 1.65 Other | | 0.06609 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 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 : 1441394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1441394 -330.16103 -330.16103 -335.92005 37.356451 -45.633738 -999.48287 -330.16103 0 1441400 -330.16717 -330.16717 279.4998 52.172899 372.72501 413.60151 -330.16717 0 1441500 -330.16896 -330.16896 11.61788 -22.368511 16.39606 40.82609 -330.16896 0 1441600 -330.16898 -330.16898 -2.4501178 -0.67537848 -1.6427352 -5.0322398 -330.16898 0 1441700 -330.16898 -330.16898 0.6254211 -0.76715223 0.30904517 2.3343704 -330.16898 0 1441800 -330.16898 -330.16898 -0.068847053 -0.016736861 -0.10289185 -0.08691245 -330.16898 0 1441845 -330.16898 -330.16898 -0.0016614344 -0.0018155192 -0.0051842657 0.0020154817 -330.16898 0 Loop time of 0.736851 on 1 procs for 451 steps with 116 atoms 53.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.161030107 -330.168980468 -330.168980468 Force two-norm initial, final = 1.28795 7.43781e-06 Force max component initial, final = 1.23938 6.42691e-06 Final line search alpha, max atom move = 1 6.42691e-06 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62501 | 0.62501 | 0.62501 | 0.0 | 84.82 Neigh | 0.04761 | 0.04761 | 0.04761 | 0.0 | 6.46 Comm | 0.028194 | 0.028194 | 0.028194 | 0.0 | 3.83 Output | 0.00010562 | 0.00010562 | 0.00010562 | 0.0 | 0.01 Modify | 0.00044632 | 0.00044632 | 0.00044632 | 0.0 | 0.06 Other | | 0.03548 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 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 : 1441845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1441845 -330.23966 -330.23966 -327.6829 7.1568947 -43.580964 -946.62464 -330.23966 0 1441900 -330.24714 -330.24714 -22.536236 -40.651107 -13.579162 -13.378439 -330.24714 0 1442000 -330.24737 -330.24737 4.2678741 18.36638 -4.344072 -1.2186858 -330.24737 0 1442100 -330.24738 -330.24738 -0.53005622 -0.23869622 -0.40573083 -0.9457416 -330.24738 0 1442200 -330.24738 -330.24738 0.011321696 0.0463176 -0.001833105 -0.010519406 -330.24738 0 1442300 -330.24738 -330.24738 -0.052227845 -0.054709831 -0.0084022301 -0.093571473 -330.24738 0 1442400 -330.24738 -330.24738 7.270668e-05 0.00030343523 -1.7357128e-05 -6.795806e-05 -330.24738 0 1442500 -330.24738 -330.24738 -5.5651456e-06 -7.6621043e-06 -3.3403162e-05 2.4369829e-05 -330.24738 0 1442600 -330.24738 -330.24738 9.0866536e-08 1.4631211e-06 -3.0846391e-06 1.8941176e-06 -330.24738 0 1442697 -330.24738 -330.24738 -1.3872062e-08 -4.1778901e-09 -1.5182631e-08 -2.2255663e-08 -330.24738 0 Loop time of 0.857346 on 1 procs for 852 steps with 116 atoms 83.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.239656621 -330.247375818 -330.247375818 Force two-norm initial, final = 1.22139 3.3959e-11 Force max component initial, final = 1.1735 2.75961e-11 Final line search alpha, max atom move = 1 2.75961e-11 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70568 | 0.70568 | 0.70568 | 0.0 | 82.31 Neigh | 0.042464 | 0.042464 | 0.042464 | 0.0 | 4.95 Comm | 0.023146 | 0.023146 | 0.023146 | 0.0 | 2.70 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.02 Modify | 0.00086904 | 0.00086904 | 0.00086904 | 0.0 | 0.10 Other | | 0.085 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 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 : 1442697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1442697 -330.30861 -330.30861 -301.56273 -39.360127 -37.39872 -827.92934 -330.30861 0 1442700 -330.30937 -330.30937 392.50817 147.26832 162.40604 867.85014 -330.30937 0 1442800 -330.31508 -330.31508 -21.68348 -26.407394 6.735064 -45.378108 -330.31508 0 1442900 -330.31511 -330.31511 0.36983939 1.2185949 0.53417305 -0.64324973 -330.31511 0 1443000 -330.31511 -330.31511 0.77358893 0.56186159 1.1394232 0.61948201 -330.31511 0 1443100 -330.31511 -330.31511 -5.2616347e-05 -0.017522741 -0.034395013 0.051759905 -330.31511 0 1443153 -330.31511 -330.31511 -0.00034944889 -0.0010519295 0.00058386304 -0.00058028024 -330.31511 0 Loop time of 0.735349 on 1 procs for 456 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 = -330.308612541 -330.315107717 -330.315107717 Force two-norm initial, final = 1.07105 1.73982e-06 Force max component initial, final = 1.02607 1.30306e-06 Final line search alpha, max atom move = 1 1.30306e-06 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61618 | 0.61618 | 0.61618 | 0.0 | 83.79 Neigh | 0.06014 | 0.06014 | 0.06014 | 0.0 | 8.18 Comm | 0.024648 | 0.024648 | 0.024648 | 0.0 | 3.35 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.01 Modify | 0.00045609 | 0.00045609 | 0.00045609 | 0.0 | 0.06 Other | | 0.03384 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 90 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1443153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1443153 -330.36049 -330.36049 -237.18851 -80.309101 -19.568396 -611.68804 -330.36049 0 1443200 -330.36441 -330.36441 -4.8055346 5.8742721 -2.9576987 -17.333177 -330.36441 0 1443300 -330.36455 -330.36455 -4.7959981 -6.3520617 -3.326996 -4.7089365 -330.36455 0 1443400 -330.36455 -330.36455 0.61049619 0.61773081 1.3077466 -0.093988835 -330.36455 0 1443500 -330.36455 -330.36455 -0.69751201 -1.5469459 -0.78949618 0.24390606 -330.36455 0 1443600 -330.36456 -330.36456 0.0073683547 0.011533542 0.0086714203 0.0019001022 -330.36456 0 1443700 -330.36456 -330.36456 -0.0006072315 0.001987343 -0.0017496403 -0.0020593972 -330.36456 0 1443800 -330.36456 -330.36456 -7.0093155e-07 -1.7568046e-06 -6.2903942e-06 5.9444041e-06 -330.36456 0 1443884 -330.36456 -330.36456 -2.5787093e-09 1.0895023e-08 1.7950367e-08 -3.6581518e-08 -330.36456 0 Loop time of 1.10184 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 = -330.360491864 -330.364555111 -330.364555111 Force two-norm initial, final = 0.797848 1.7898e-10 Force max component initial, final = 0.757876 4.53315e-11 Final line search alpha, max atom move = 1 4.53315e-11 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93524 | 0.93524 | 0.93524 | 0.0 | 84.88 Neigh | 0.05375 | 0.05375 | 0.05375 | 0.0 | 4.88 Comm | 0.017816 | 0.017816 | 0.017816 | 0.0 | 1.62 Output | 0.00013351 | 0.00013351 | 0.00013351 | 0.0 | 0.01 Modify | 0.00065494 | 0.00065494 | 0.00065494 | 0.0 | 0.06 Other | | 0.09424 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 106 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1443884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1443884 -330.38874 -330.38874 -116.9903 -89.697561 16.710671 -277.984 -330.38874 0 1443900 -330.38964 -330.38964 5.6734632 36.16059 -16.427971 -2.7122299 -330.38964 0 1444000 -330.38979 -330.38979 -10.443053 -6.1014457 -19.108787 -6.1189274 -330.38979 0 1444100 -330.3898 -330.3898 1.0926698 0.91953227 1.285382 1.0730951 -330.3898 0 1444200 -330.3898 -330.3898 -1.1313645 -1.9205375 -2.3766569 0.90310095 -330.3898 0 1444300 -330.3898 -330.3898 -0.0049229276 -0.018779917 -0.015853417 0.019864552 -330.3898 0 1444400 -330.3898 -330.3898 -0.0015642056 -0.00199735 -0.0011459459 -0.0015493208 -330.3898 0 1444500 -330.3898 -330.3898 -4.2026724e-06 -7.2620846e-06 -8.3019123e-07 -4.5157413e-06 -330.3898 0 1444600 -330.3898 -330.3898 1.5087522e-07 1.2662247e-07 1.7563702e-07 1.5036618e-07 -330.3898 0 1444629 -330.3898 -330.3898 -2.2401703e-08 -3.1362652e-08 -1.784201e-08 -1.8000448e-08 -330.3898 0 Loop time of 1.29873 on 1 procs for 745 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 = -330.388743562 -330.389797377 -330.389797377 Force two-norm initial, final = 0.379731 5.36002e-11 Force max component initial, final = 0.344342 3.88448e-11 Final line search alpha, max atom move = 1 3.88448e-11 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0372 | 1.0372 | 1.0372 | 0.0 | 79.87 Neigh | 0.046387 | 0.046387 | 0.046387 | 0.0 | 3.57 Comm | 0.065007 | 0.065007 | 0.065007 | 0.0 | 5.01 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.00089931 | 0.00089931 | 0.00089931 | 0.0 | 0.07 Other | | 0.149 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 72 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1444629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1444629 -330.38907 -330.38907 66.166176 -66.352957 81.672942 183.17854 -330.38907 0 1444700 -330.38948 -330.38948 -21.702043 -23.212485 -10.461985 -31.431659 -330.38948 0 1444800 -330.38949 -330.38949 -1.9916093 -2.3404298 -1.2889683 -2.3454299 -330.38949 0 1444900 -330.38949 -330.38949 -0.03309356 0.39544464 -0.18677897 -0.30794635 -330.38949 0 1445000 -330.38949 -330.38949 0.019217047 0.057111718 0.1181404 -0.11760098 -330.38949 0 1445077 -330.38949 -330.38949 -0.00090878043 -0.0021474475 -0.0041045642 0.0035256705 -330.38949 0 Loop time of 0.693856 on 1 procs for 448 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 = -330.389069505 -330.389486177 -330.389486177 Force two-norm initial, final = 0.27322 8.0076e-06 Force max component initial, final = 0.226878 5.08358e-06 Final line search alpha, max atom move = 1 5.08358e-06 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60217 | 0.60217 | 0.60217 | 0.0 | 86.79 Neigh | 0.014132 | 0.014132 | 0.014132 | 0.0 | 2.04 Comm | 0.010818 | 0.010818 | 0.010818 | 0.0 | 1.56 Output | 8.0347e-05 | 8.0347e-05 | 8.0347e-05 | 0.0 | 0.01 Modify | 0.00041604 | 0.00041604 | 0.00041604 | 0.0 | 0.06 Other | | 0.06624 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1445077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1445077 -330.36324 -330.36324 202.33664 -73.106528 137.87707 542.23938 -330.36324 0 1445100 -330.36543 -330.36543 -100.80826 -98.401678 -58.350657 -145.67245 -330.36543 0 1445200 -330.36557 -330.36557 -3.2191218 -2.4282786 -5.3353479 -1.8937388 -330.36557 0 1445300 -330.36557 -330.36557 -0.82895767 -1.5974563 -0.28900454 -0.60041218 -330.36557 0 1445400 -330.36557 -330.36557 -0.64160462 -0.030120608 -0.018265764 -1.8764275 -330.36557 0 1445500 -330.36558 -330.36558 0.011219424 0.34472588 0.055485313 -0.36655292 -330.36558 0 1445600 -330.36558 -330.36558 -0.0037495428 0.03441145 -0.02502996 -0.020630118 -330.36558 0 1445700 -330.36558 -330.36558 0.00020215223 0.00019796954 -3.2714282e-05 0.00044120143 -330.36558 0 1445800 -330.36558 -330.36558 6.1636342e-05 6.1097754e-05 6.2293704e-05 6.1517567e-05 -330.36558 0 1445900 -330.36558 -330.36558 -5.8255033e-09 -9.7008954e-09 2.0746279e-09 -9.8502425e-09 -330.36558 0 1445931 -330.36558 -330.36558 -1.0310265e-09 -9.3399651e-09 1.2970726e-08 -6.7238409e-09 -330.36558 0 Loop time of 0.821553 on 1 procs for 854 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 = -330.363238003 -330.365575748 -330.365575748 Force two-norm initial, final = 0.726176 2.36543e-11 Force max component initial, final = 0.671632 1.60665e-11 Final line search alpha, max atom move = 1 1.60665e-11 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63814 | 0.63814 | 0.63814 | 0.0 | 77.68 Neigh | 0.049767 | 0.049767 | 0.049767 | 0.0 | 6.06 Comm | 0.018927 | 0.018927 | 0.018927 | 0.0 | 2.30 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00076318 | 0.00076318 | 0.00076318 | 0.0 | 0.09 Other | | 0.1138 | | | 13.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1445931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1445931 -330.32013 -330.32013 259.59172 -102.00909 162.44972 718.33454 -330.32013 0 1446000 -330.32393 -330.32393 -10.137471 47.74179 -57.562978 -20.591225 -330.32393 0 1446100 -330.32398 -330.32398 -1.3677678 -0.92641296 -1.3938765 -1.7830139 -330.32398 0 1446200 -330.32398 -330.32398 -0.47522191 -0.45861097 -0.7496981 -0.21735665 -330.32398 0 1446300 -330.32398 -330.32398 0.32913407 0.1748399 0.41522054 0.39734176 -330.32398 0 1446400 -330.32398 -330.32398 -0.29881796 -0.13706889 -0.3462953 -0.41308967 -330.32398 0 1446500 -330.32398 -330.32398 -0.13970327 -0.15015372 -0.17349646 -0.095459629 -330.32398 0 1446600 -330.32398 -330.32398 -0.073223477 -0.086090716 -0.11101751 -0.02256221 -330.32398 0 1446700 -330.32398 -330.32398 -0.0023653451 2.3858349e-05 -0.0021398032 -0.0049800904 -330.32398 0 1446800 -330.32398 -330.32398 -0.00032797382 -1.9890161e-05 -0.00070632501 -0.00025770628 -330.32398 0 1446900 -330.32398 -330.32398 -4.4931392e-08 -4.6495925e-07 2.3269101e-07 9.7474066e-08 -330.32398 0 1447000 -330.32398 -330.32398 2.2568628e-07 1.7728179e-07 2.5375048e-07 2.4602659e-07 -330.32398 0 1447080 -330.32398 -330.32398 1.9275265e-08 1.6801757e-08 2.4108892e-08 1.6915147e-08 -330.32398 0 Loop time of 1.02043 on 1 procs for 1149 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 = -330.320128454 -330.323981853 -330.323981853 Force two-norm initial, final = 0.957249 4.24516e-11 Force max component initial, final = 0.889875 2.98682e-11 Final line search alpha, max atom move = 1 2.98682e-11 Iterations, force evaluations = 1149 2298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86872 | 0.86872 | 0.86872 | 0.0 | 85.13 Neigh | 0.019228 | 0.019228 | 0.019228 | 0.0 | 1.88 Comm | 0.02472 | 0.02472 | 0.02472 | 0.0 | 2.42 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.02 Modify | 0.0010967 | 0.0010967 | 0.0010967 | 0.0 | 0.11 Other | | 0.1065 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14788 ave 14788 max 14788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14788 Ave neighs/atom = 127.483 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 : 1447080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1447080 -330.26739 -330.26739 276.59724 -124.33912 166.7521 787.37876 -330.26739 0 1447100 -330.2715 -330.2715 21.288937 -19.377862 40.521107 42.723565 -330.2715 0 1447200 -330.27183 -330.27183 0.011191022 -1.3996819 -1.1512957 2.5845507 -330.27183 0 1447300 -330.27185 -330.27185 -0.4292528 -1.1743239 0.020699728 -0.13413421 -330.27185 0 1447400 -330.27185 -330.27185 -0.083813103 -0.19224381 0.2935792 -0.3527747 -330.27185 0 1447500 -330.27185 -330.27185 0.19017394 1.045574 -0.18908156 -0.28597059 -330.27185 0 1447600 -330.27185 -330.27185 0.11005355 0.1826476 -0.053402707 0.20091576 -330.27185 0 1447700 -330.27185 -330.27185 0.05363432 0.064579362 0.02351616 0.072807439 -330.27185 0 1447800 -330.27185 -330.27185 0.0065265076 0.056341485 0.12661062 -0.16337258 -330.27185 0 1447900 -330.27185 -330.27185 -0.00092039671 -0.00061465443 -0.0016014788 -0.00054505695 -330.27185 0 1448000 -330.27185 -330.27185 -2.3785909e-07 -1.1482857e-05 5.6279092e-06 5.1413704e-06 -330.27185 0 1448084 -330.27185 -330.27185 -3.4921724e-09 1.4268248e-07 3.2223033e-07 -4.7538933e-07 -330.27185 0 Loop time of 0.934865 on 1 procs for 1004 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 = -330.267391244 -330.271846509 -330.271846509 Force two-norm initial, final = 1.04837 8.38027e-10 Force max component initial, final = 0.975577 5.88908e-10 Final line search alpha, max atom move = 1 5.88908e-10 Iterations, force evaluations = 1004 2008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74111 | 0.74111 | 0.74111 | 0.0 | 79.27 Neigh | 0.05952 | 0.05952 | 0.05952 | 0.0 | 6.37 Comm | 0.038137 | 0.038137 | 0.038137 | 0.0 | 4.08 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.02 Modify | 0.00085688 | 0.00085688 | 0.00085688 | 0.0 | 0.09 Other | | 0.09504 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14796 ave 14796 max 14796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14796 Ave neighs/atom = 127.552 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 : 1448084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1448084 -330.31754 -330.31754 -197.55012 -40.16835 1.0357965 -553.5178 -330.31754 0 1448100 -330.31984 -330.31984 58.126646 67.897792 20.582544 85.899602 -330.31984 0 1448200 -330.32007 -330.32007 -0.57946682 -2.3792946 -1.0908578 1.7317519 -330.32007 0 1448300 -330.32008 -330.32008 -0.41792472 -0.378123 -0.44050106 -0.4351501 -330.32008 0 1448400 -330.32008 -330.32008 0.011206864 0.065887661 -0.068463613 0.036196544 -330.32008 0 1448500 -330.32008 -330.32008 0.0044517872 0.055215972 -0.030919019 -0.010941591 -330.32008 0 1448522 -330.32008 -330.32008 0.0018033863 -0.0008119147 -0.00036586092 0.0065879346 -330.32008 0 Loop time of 0.515749 on 1 procs for 438 steps with 116 atoms 70.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.317535776 -330.320077115 -330.320077115 Force two-norm initial, final = 0.716398 1.5346e-05 Force max component initial, final = 0.685946 8.16522e-06 Final line search alpha, max atom move = 1 8.16522e-06 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44009 | 0.44009 | 0.44009 | 0.0 | 85.33 Neigh | 0.029672 | 0.029672 | 0.029672 | 0.0 | 5.75 Comm | 0.011984 | 0.011984 | 0.011984 | 0.0 | 2.32 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00042558 | 0.00042558 | 0.00042558 | 0.0 | 0.08 Other | | 0.03348 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 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 : 1448522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1448522 -330.2636 -330.2636 256.90554 -143.31489 181.09241 732.93911 -330.2636 0 1448600 -330.26742 -330.26742 -5.9795981 -25.935469 11.866194 -3.8695198 -330.26742 0 1448700 -330.26747 -330.26747 0.20473358 0.58750586 -0.43077192 0.4574668 -330.26747 0 1448800 -330.26747 -330.26747 0.30013955 0.92810154 0.051945817 -0.079628698 -330.26747 0 1448900 -330.26747 -330.26747 -0.31650512 0.096304566 -0.50141771 -0.54440223 -330.26747 0 1449000 -330.26747 -330.26747 -0.0026129865 0.0045087347 -0.010280799 -0.0020668946 -330.26747 0 1449100 -330.26747 -330.26747 1.4277039e-06 1.0592781e-06 2.4524612e-06 7.7137231e-07 -330.26747 0 1449139 -330.26747 -330.26747 2.696575e-06 -2.0210126e-05 3.2998986e-05 -4.6991355e-06 -330.26747 0 Loop time of 0.485326 on 1 procs for 617 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 = -330.263599007 -330.267468435 -330.267468435 Force two-norm initial, final = 0.988419 4.84131e-08 Force max component initial, final = 0.908159 4.08908e-08 Final line search alpha, max atom move = 1 4.08908e-08 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38454 | 0.38454 | 0.38454 | 0.0 | 79.23 Neigh | 0.025946 | 0.025946 | 0.025946 | 0.0 | 5.35 Comm | 0.030916 | 0.030916 | 0.030916 | 0.0 | 6.37 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00055027 | 0.00055027 | 0.00055027 | 0.0 | 0.11 Other | | 0.04327 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14776 ave 14776 max 14776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14776 Ave neighs/atom = 127.379 Neighbor list builds = 72 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1449139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1449139 -330.21101 -330.21101 242.70367 -129.68884 163.04329 694.75656 -330.21101 0 1449200 -330.21433 -330.21433 2.1865389 23.931066 -37.777 20.40555 -330.21433 0 1449300 -330.2144 -330.2144 2.4379994 -0.49845704 3.7747773 4.0376779 -330.2144 0 1449400 -330.2144 -330.2144 -0.12799892 -0.06015369 -0.29007531 -0.03376775 -330.2144 0 1449500 -330.2144 -330.2144 0.072665237 0.2248675 0.15234917 -0.15922096 -330.2144 0 1449600 -330.2144 -330.2144 0.044410015 0.086747388 0.0009215651 0.045561092 -330.2144 0 1449700 -330.2144 -330.2144 0.0026309369 0.017786973 -0.0080077652 -0.0018863971 -330.2144 0 1449800 -330.2144 -330.2144 0.0015797763 0.0030032383 0.0013493909 0.00038669977 -330.2144 0 1449900 -330.2144 -330.2144 4.7653543e-06 1.2189222e-05 1.0480521e-05 -8.37368e-06 -330.2144 0 1450000 -330.2144 -330.2144 1.2776995e-09 1.0259156e-08 8.5321888e-09 -1.4958247e-08 -330.2144 0 1450023 -330.2144 -330.2144 2.9501928e-09 8.6008508e-09 -3.30481e-09 3.5545375e-09 -330.2144 0 Loop time of 1.28251 on 1 procs for 884 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 = -330.211005811 -330.214398499 -330.214398499 Force two-norm initial, final = 0.932782 1.36363e-11 Force max component initial, final = 0.860996 1.0663e-11 Final line search alpha, max atom move = 1 1.0663e-11 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.013 | 1.013 | 1.013 | 0.0 | 78.98 Neigh | 0.083841 | 0.083841 | 0.083841 | 0.0 | 6.54 Comm | 0.055561 | 0.055561 | 0.055561 | 0.0 | 4.33 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.01 Modify | 0.0010433 | 0.0010433 | 0.0010433 | 0.0 | 0.08 Other | | 0.1289 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 101 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 : 1450023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1450023 -330.16267 -330.16267 220.69764 -96.469393 140.72399 617.83834 -330.16267 0 1450100 -330.16529 -330.16529 -4.5985359 -11.930714 0.17514545 -2.040039 -330.16529 0 1450200 -330.16531 -330.16531 -2.0193585 -0.44783538 -1.8914813 -3.7187589 -330.16531 0 1450300 -330.16531 -330.16531 -0.53615284 -0.80292359 -1.0393595 0.23382454 -330.16531 0 1450400 -330.16531 -330.16531 -0.13983046 -0.19258068 -0.043153353 -0.18375733 -330.16531 0 1450500 -330.16531 -330.16531 0.0040216134 0.0049276062 0.0032268044 0.0039104296 -330.16531 0 1450600 -330.16531 -330.16531 -9.7058665e-07 -8.4416477e-07 -1.1329849e-06 -9.3461031e-07 -330.16531 0 1450700 -330.16531 -330.16531 4.066239e-09 -6.1246779e-09 3.2358253e-08 -1.4034859e-08 -330.16531 0 1450704 -330.16531 -330.16531 2.9854729e-09 -4.0854769e-11 3.8318426e-08 -2.9321153e-08 -330.16531 0 Loop time of 0.711005 on 1 procs for 681 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 = -330.16267195 -330.165312233 -330.165312233 Force two-norm initial, final = 0.824338 6.11573e-11 Force max component initial, final = 0.765802 4.75003e-11 Final line search alpha, max atom move = 1 4.75003e-11 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51895 | 0.51895 | 0.51895 | 0.0 | 72.99 Neigh | 0.072713 | 0.072713 | 0.072713 | 0.0 | 10.23 Comm | 0.062034 | 0.062034 | 0.062034 | 0.0 | 8.72 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.03 Modify | 0.0007031 | 0.0007031 | 0.0007031 | 0.0 | 0.10 Other | | 0.05642 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 Neighbor list builds = 76 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1450704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1450704 -330.12171 -330.12171 190.21317 -56.147316 114.30648 512.48035 -330.12171 0 1450800 -330.12351 -330.12351 7.4492237 6.6502623 10.052008 5.6454012 -330.12351 0 1450900 -330.12351 -330.12351 0.51183568 0.057321735 1.1336588 0.34452651 -330.12351 0 1451000 -330.12351 -330.12351 0.01389323 -0.011923807 0.031723911 0.021879586 -330.12351 0 1451100 -330.12351 -330.12351 0.00039099283 0.0016553689 0.001850724 -0.0023331145 -330.12351 0 1451200 -330.12351 -330.12351 3.0064566e-07 4.7992426e-06 -1.6519016e-06 -2.2454041e-06 -330.12351 0 1451300 -330.12351 -330.12351 6.5965976e-08 1.1843812e-08 3.5153645e-07 -1.6548234e-07 -330.12351 0 1451352 -330.12351 -330.12351 2.0456678e-08 2.4643435e-08 3.1492579e-08 5.2340201e-09 -330.12351 0 Loop time of 0.829662 on 1 procs for 648 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 = -330.121706349 -330.123508566 -330.123508566 Force two-norm initial, final = 0.679254 8.31911e-11 Force max component initial, final = 0.635313 3.90454e-11 Final line search alpha, max atom move = 1 3.90454e-11 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67335 | 0.67335 | 0.67335 | 0.0 | 81.16 Neigh | 0.018254 | 0.018254 | 0.018254 | 0.0 | 2.20 Comm | 0.016538 | 0.016538 | 0.016538 | 0.0 | 1.99 Output | 0.00011945 | 0.00011945 | 0.00011945 | 0.0 | 0.01 Modify | 0.00068045 | 0.00068045 | 0.00068045 | 0.0 | 0.08 Other | | 0.1207 | | | 14.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14723 ave 14723 max 14723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14723 Ave neighs/atom = 126.922 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1451352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1451352 -330.09009 -330.09009 149.59131 -21.666276 83.555966 386.88423 -330.09009 0 1451400 -330.0911 -330.0911 31.656471 30.529982 -14.190733 78.630164 -330.0911 0 1451500 -330.09112 -330.09112 -1.5161254 -7.436247 2.6382407 0.24963014 -330.09112 0 1451600 -330.09112 -330.09112 0.16748468 -1.2201003 1.2064253 0.51612904 -330.09112 0 1451700 -330.09112 -330.09112 0.020095768 0.016128012 0.028883763 0.015275529 -330.09112 0 1451800 -330.09112 -330.09112 6.1065775e-05 9.1053332e-06 0.00010232443 7.1767562e-05 -330.09112 0 1451900 -330.09112 -330.09112 2.9996755e-08 3.4078589e-08 2.4664325e-08 3.124735e-08 -330.09112 0 1451913 -330.09112 -330.09112 7.0969431e-10 -4.1193441e-09 2.4490115e-09 3.7994155e-09 -330.09112 0 Loop time of 0.899441 on 1 procs for 561 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 = -330.09009096 -330.091117521 -330.091117521 Force two-norm initial, final = 0.509942 1.52466e-11 Force max component initial, final = 0.479683 5.10826e-12 Final line search alpha, max atom move = 1 5.10826e-12 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75773 | 0.75773 | 0.75773 | 0.0 | 84.24 Neigh | 0.020217 | 0.020217 | 0.020217 | 0.0 | 2.25 Comm | 0.030403 | 0.030403 | 0.030403 | 0.0 | 3.38 Output | 0.00011253 | 0.00011253 | 0.00011253 | 0.0 | 0.01 Modify | 0.00055242 | 0.00055242 | 0.00055242 | 0.0 | 0.06 Other | | 0.09043 | | | 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: 14707 ave 14707 max 14707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14707 Ave neighs/atom = 126.784 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 : 1451913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1451913 -330.06903 -330.06903 100.64971 2.0458711 50.939808 248.96345 -330.06903 0 1452000 -330.06945 -330.06945 0.25213834 -1.0263409 -0.44598874 2.2287447 -330.06945 0 1452100 -330.06945 -330.06945 -0.79754123 0.017974483 -1.2647893 -1.1458088 -330.06945 0 1452200 -330.06945 -330.06945 -0.020574537 0.0076785412 -0.06894109 -0.00046106335 -330.06945 0 1452300 -330.06945 -330.06945 0.0012569628 -0.16646941 0.15757814 0.012662159 -330.06945 0 1452400 -330.06945 -330.06945 0.00022290669 0.00029471275 0.00021998871 0.0001540186 -330.06945 0 1452500 -330.06945 -330.06945 5.3531304e-06 2.6942018e-06 3.7787009e-06 9.5864884e-06 -330.06945 0 1452510 -330.06945 -330.06945 -1.5351537e-05 1.7844925e-06 -3.7435798e-05 -1.0403307e-05 -330.06945 0 Loop time of 0.666511 on 1 procs for 597 steps with 116 atoms 70.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.069025798 -330.069454318 -330.069454318 Force two-norm initial, final = 0.326913 4.83239e-08 Force max component initial, final = 0.308717 4.64248e-08 Final line search alpha, max atom move = 1 4.64248e-08 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5455 | 0.5455 | 0.5455 | 0.0 | 81.84 Neigh | 0.028562 | 0.028562 | 0.028562 | 0.0 | 4.29 Comm | 0.027022 | 0.027022 | 0.027022 | 0.0 | 4.05 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00057912 | 0.00057912 | 0.00057912 | 0.0 | 0.09 Other | | 0.06472 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 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 : 1452510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1452510 -330.05928 -330.05928 42.262498 5.6005383 18.668229 102.51873 -330.05928 0 1452600 -330.05936 -330.05936 0.16645477 0.53659446 -2.1183972 2.0811671 -330.05936 0 1452700 -330.05936 -330.05936 1.211898 1.2418457 1.0525186 1.3413296 -330.05936 0 1452800 -330.05936 -330.05936 -0.01753759 0.045921857 -0.10403765 0.0055030228 -330.05936 0 1452900 -330.05936 -330.05936 0.066139638 0.048823286 0.13419186 0.015403768 -330.05936 0 1453000 -330.05936 -330.05936 1.5801225e-05 0.00022449618 -0.00016327568 -1.3816824e-05 -330.05936 0 1453100 -330.05936 -330.05936 -1.9918199e-06 2.5451451e-05 -2.4620841e-05 -6.8060694e-06 -330.05936 0 1453139 -330.05936 -330.05936 -5.2283715e-06 -2.7333816e-06 -7.9732013e-06 -4.9785317e-06 -330.05936 0 Loop time of 0.72716 on 1 procs for 629 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 = -330.059279908 -330.059358955 -330.059358955 Force two-norm initial, final = 0.134513 1.2171e-08 Force max component initial, final = 0.127134 9.88806e-09 Final line search alpha, max atom move = 1 9.88806e-09 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59598 | 0.59598 | 0.59598 | 0.0 | 81.96 Neigh | 0.023056 | 0.023056 | 0.023056 | 0.0 | 3.17 Comm | 0.014758 | 0.014758 | 0.014758 | 0.0 | 2.03 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00061989 | 0.00061989 | 0.00061989 | 0.0 | 0.09 Other | | 0.09261 | | | 12.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 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 : 1453139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1453139 -330.06113 -330.06113 -22.788882 -7.9673432 -12.927346 -47.471957 -330.06113 0 1453200 -330.06117 -330.06117 -0.31474139 -1.3961174 0.374131 0.077762245 -330.06117 0 1453300 -330.06117 -330.06117 0.71178095 0.018681865 0.88383667 1.2328243 -330.06117 0 1453400 -330.06117 -330.06117 0.18321489 0.5776774 0.30926365 -0.33729637 -330.06117 0 1453500 -330.06117 -330.06117 -0.11829454 -0.081599671 -0.88321347 0.60992952 -330.06117 0 1453600 -330.06117 -330.06117 -0.0027621654 -0.0023072315 -0.002898309 -0.0030809556 -330.06117 0 1453700 -330.06117 -330.06117 -0.00013868625 -0.00015698661 -3.4876718e-05 -0.00022419543 -330.06117 0 1453800 -330.06117 -330.06117 -4.8703128e-07 2.5791979e-06 -2.0266569e-06 -2.0136348e-06 -330.06117 0 1453900 -330.06117 -330.06117 1.1838692e-08 7.3861435e-09 1.002623e-08 1.8103701e-08 -330.06117 0 1453902 -330.06117 -330.06117 9.5684021e-10 7.8689005e-09 5.3336083e-09 -1.0331988e-08 -330.06117 0 Loop time of 0.882175 on 1 procs for 763 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 = -330.061134879 -330.061167286 -330.061167286 Force two-norm initial, final = 0.0665011 2.03508e-11 Force max component initial, final = 0.0588725 1.28132e-11 Final line search alpha, max atom move = 1 1.28132e-11 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8002 | 0.8002 | 0.8002 | 0.0 | 90.71 Neigh | 0.0028632 | 0.0028632 | 0.0028632 | 0.0 | 0.32 Comm | 0.017877 | 0.017877 | 0.017877 | 0.0 | 2.03 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.0007813 | 0.0007813 | 0.0007813 | 0.0 | 0.09 Other | | 0.0603 | | | 6.84 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: 14722 ave 14722 max 14722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14722 Ave neighs/atom = 126.914 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 : 1453902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1453902 -330.07442 -330.07442 -82.34309 -11.477756 -43.917131 -191.63438 -330.07442 0 1454000 -330.07471 -330.07471 1.4568312 2.1902976 1.7873663 0.3928298 -330.07471 0 1454100 -330.07471 -330.07471 1.0805642 1.4790645 1.8578205 -0.095192368 -330.07471 0 1454200 -330.07471 -330.07471 0.51857811 1.0314247 0.63015266 -0.10584307 -330.07471 0 1454300 -330.07471 -330.07471 -0.40486848 -0.42677434 -0.62897756 -0.15885352 -330.07471 0 1454400 -330.07471 -330.07471 -0.035423304 -0.035219454 -0.035326668 -0.035723789 -330.07471 0 1454500 -330.07471 -330.07471 0.00033389302 0.00020664221 0.00019413662 0.00060090022 -330.07471 0 1454582 -330.07471 -330.07471 1.002262e-07 2.34363e-08 -3.2764728e-08 3.1000702e-07 -330.07471 0 Loop time of 0.918149 on 1 procs for 680 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 = -330.074419849 -330.074714849 -330.074714849 Force two-norm initial, final = 0.254565 3.90235e-10 Force max component initial, final = 0.237651 3.8445e-10 Final line search alpha, max atom move = 1 3.8445e-10 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77686 | 0.77686 | 0.77686 | 0.0 | 84.61 Neigh | 0.01297 | 0.01297 | 0.01297 | 0.0 | 1.41 Comm | 0.028754 | 0.028754 | 0.028754 | 0.0 | 3.13 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.01 Modify | 0.00072575 | 0.00072575 | 0.00072575 | 0.0 | 0.08 Other | | 0.09872 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 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 : 1454582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1454582 -330.09857 -330.09857 -131.80268 4.9362964 -74.371017 -325.97331 -330.09857 0 1454600 -330.09933 -330.09933 -22.347921 -23.220103 -30.440364 -13.383298 -330.09933 0 1454700 -330.09939 -330.09939 1.5843136 3.0319373 -1.349179 3.0701826 -330.09939 0 1454800 -330.09939 -330.09939 0.79458685 -0.16853034 0.77150457 1.7807863 -330.09939 0 1454900 -330.09939 -330.09939 1.0694572 -0.23514135 1.740901 1.7026119 -330.09939 0 1455000 -330.09939 -330.09939 0.2646095 0.25499987 0.21515197 0.32367666 -330.09939 0 1455100 -330.09939 -330.09939 0.0054434597 0.01021892 0.0070281167 -0.00091665739 -330.09939 0 1455200 -330.09939 -330.09939 -0.0014759634 0.00093561441 1.2958537e-05 -0.0053764632 -330.09939 0 1455300 -330.09939 -330.09939 -2.2293062e-07 0.00036213949 -0.0003763301 1.3521813e-05 -330.09939 0 1455400 -330.09939 -330.09939 2.7988366e-07 1.9227774e-07 2.5195152e-07 3.9542172e-07 -330.09939 0 1455449 -330.09939 -330.09939 7.2233434e-09 8.558163e-09 7.5243161e-09 5.5875509e-09 -330.09939 0 Loop time of 1.35617 on 1 procs for 867 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 = -330.09857174 -330.099390849 -330.099390849 Force two-norm initial, final = 0.431023 1.91074e-11 Force max component initial, final = 0.404221 1.0611e-11 Final line search alpha, max atom move = 1 1.0611e-11 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1789 | 1.1789 | 1.1789 | 0.0 | 86.93 Neigh | 0.036973 | 0.036973 | 0.036973 | 0.0 | 2.73 Comm | 0.036768 | 0.036768 | 0.036768 | 0.0 | 2.71 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.00080419 | 0.00080419 | 0.00080419 | 0.0 | 0.06 Other | | 0.1025 | | | 7.56 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: 14722 ave 14722 max 14722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14722 Ave neighs/atom = 126.914 Neighbor list builds = 78 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1455449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1455449 -330.1327 -330.1327 -173.82828 31.624794 -102.92216 -450.18747 -330.1327 0 1455500 -330.13421 -330.13421 52.765284 80.864613 40.529046 36.902193 -330.13421 0 1455600 -330.13425 -330.13425 0.21317391 0.99043122 0.56666258 -0.91757209 -330.13425 0 1455700 -330.13425 -330.13425 -0.072204571 -0.14053282 -0.066277181 -0.0098037066 -330.13425 0 1455800 -330.13425 -330.13425 -0.058834224 -0.076717083 -0.039533932 -0.060251657 -330.13425 0 1455900 -330.13425 -330.13425 -0.0020309678 -0.0084525352 -0.0098890482 0.01224868 -330.13425 0 1456000 -330.13425 -330.13425 4.5280663e-06 1.7790384e-06 5.2512638e-06 6.5538966e-06 -330.13425 0 1456100 -330.13425 -330.13425 1.0127303e-05 9.3567933e-06 9.7058156e-06 1.1319299e-05 -330.13425 0 1456137 -330.13425 -330.13425 4.1809999e-08 1.6929317e-07 -2.9037596e-07 2.4651278e-07 -330.13425 0 Loop time of 0.761923 on 1 procs for 688 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 = -330.132701535 -330.134251302 -330.134251302 Force two-norm initial, final = 0.595608 6.65381e-10 Force max component initial, final = 0.558189 3.59991e-10 Final line search alpha, max atom move = 1 3.59991e-10 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64087 | 0.64087 | 0.64087 | 0.0 | 84.11 Neigh | 0.020311 | 0.020311 | 0.020311 | 0.0 | 2.67 Comm | 0.032907 | 0.032907 | 0.032907 | 0.0 | 4.32 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00067186 | 0.00067186 | 0.00067186 | 0.0 | 0.09 Other | | 0.06702 | | | 8.80 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: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 1456137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1456137 -330.1754 -330.1754 -207.26586 64.398317 -127.18526 -559.01065 -330.1754 0 1456200 -330.17772 -330.17772 19.132328 -0.064664748 17.544777 39.916872 -330.17772 0 1456300 -330.1778 -330.1778 -1.7405185 7.6180522 -8.7252401 -4.1143676 -330.1778 0 1456400 -330.1778 -330.1778 0.087163443 0.49079117 -0.30114281 0.071841971 -330.1778 0 1456500 -330.1778 -330.1778 -0.1051716 0.066937221 -0.1089314 -0.27352063 -330.1778 0 1456600 -330.1778 -330.1778 -0.15699017 -0.085910739 -0.22032497 -0.16473478 -330.1778 0 1456700 -330.1778 -330.1778 -0.007173646 0.014979804 -0.043102854 0.0066021115 -330.1778 0 1456800 -330.1778 -330.1778 -0.015909923 0.04384137 -0.093610171 0.0020390309 -330.1778 0 1456900 -330.1778 -330.1778 0.018116934 0.025457358 0.0098460041 0.01904744 -330.1778 0 1457000 -330.1778 -330.1778 -1.87533e-05 -9.9831185e-06 -0.00012665754 8.0380761e-05 -330.1778 0 1457100 -330.1778 -330.1778 -6.7884761e-08 1.0156615e-07 -7.3786544e-09 -2.9784177e-07 -330.1778 0 1457141 -330.1778 -330.1778 1.2375823e-08 7.7408969e-09 -1.6598516e-08 4.5985088e-08 -330.1778 0 Loop time of 1.12323 on 1 procs for 1004 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 = -330.175404338 -330.177800564 -330.177800564 Force two-norm initial, final = 0.741212 7.25924e-11 Force max component initial, final = 0.693018 5.70145e-11 Final line search alpha, max atom move = 1 5.70145e-11 Iterations, force evaluations = 1004 2008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92956 | 0.92956 | 0.92956 | 0.0 | 82.76 Neigh | 0.067339 | 0.067339 | 0.067339 | 0.0 | 6.00 Comm | 0.054918 | 0.054918 | 0.054918 | 0.0 | 4.89 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.02 Modify | 0.00095487 | 0.00095487 | 0.00095487 | 0.0 | 0.09 Other | | 0.07028 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 Neighbor list builds = 112 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1457141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1457141 -330.22431 -330.22431 -231.31975 96.10037 -147.14892 -642.9107 -330.22431 0 1457200 -330.22747 -330.22747 -72.767875 -116.67244 -23.149411 -78.481776 -330.22747 0 1457300 -330.22752 -330.22752 -0.4209947 0.05159288 -1.0876007 -0.22697626 -330.22752 0 1457400 -330.22753 -330.22753 -0.061819877 -0.43222742 1.0172122 -0.77044444 -330.22753 0 1457500 -330.22753 -330.22753 -0.25388725 -0.28393327 -0.21368313 -0.26404536 -330.22753 0 1457600 -330.22753 -330.22753 0.0021513524 0.0094986181 -0.0032427545 0.00019819365 -330.22753 0 1457700 -330.22753 -330.22753 4.8248889e-05 4.0854381e-05 4.9873638e-05 5.4018646e-05 -330.22753 0 1457800 -330.22753 -330.22753 1.0018778e-07 9.467407e-08 1.1641218e-07 8.9477102e-08 -330.22753 0 1457895 -330.22753 -330.22753 -1.4040351e-08 -1.0281627e-08 -2.2387244e-08 -9.4521811e-09 -330.22753 0 Loop time of 1.19003 on 1 procs for 754 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 = -330.224313805 -330.227526686 -330.227526686 Force two-norm initial, final = 0.855335 3.32165e-11 Force max component initial, final = 0.796892 2.77453e-11 Final line search alpha, max atom move = 1 2.77453e-11 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98135 | 0.98135 | 0.98135 | 0.0 | 82.46 Neigh | 0.03961 | 0.03961 | 0.03961 | 0.0 | 3.33 Comm | 0.031051 | 0.031051 | 0.031051 | 0.0 | 2.61 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.01 Modify | 0.00073099 | 0.00073099 | 0.00073099 | 0.0 | 0.06 Other | | 0.1372 | | | 11.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 75 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1457895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1457895 -330.2759 -330.2759 -245.2886 115.86971 -163.79978 -687.93571 -330.2759 0 1457900 -330.27817 -330.27817 -65.794223 -552.3777 549.91423 -194.9192 -330.27817 0 1458000 -330.27965 -330.27965 22.03859 32.618421 12.224164 21.273186 -330.27965 0 1458100 -330.27969 -330.27969 -2.8818205 -2.7970342 -2.9432472 -2.90518 -330.27969 0 1458200 -330.27969 -330.27969 0.44122326 0.083548167 0.90527003 0.33485157 -330.27969 0 1458300 -330.27969 -330.27969 0.036414033 0.027458897 -0.067396812 0.14918002 -330.27969 0 1458400 -330.27969 -330.27969 0.0083777477 0.015493103 0.023771312 -0.014131172 -330.27969 0 1458500 -330.27969 -330.27969 0.026698817 0.084660661 -0.067153125 0.062588914 -330.27969 0 1458600 -330.27969 -330.27969 -0.096348698 -0.086669489 -0.10443823 -0.097938379 -330.27969 0 1458700 -330.27969 -330.27969 -0.0061484835 -0.0054523946 -0.0038558312 -0.0091372246 -330.27969 0 1458800 -330.27969 -330.27969 -3.0690027e-05 -5.3122767e-05 -1.9517874e-05 -1.9429441e-05 -330.27969 0 1458900 -330.27969 -330.27969 -9.9204899e-08 -2.0566681e-07 -2.2390153e-09 -8.9708876e-08 -330.27969 0 1458951 -330.27969 -330.27969 -8.8352082e-08 -1.0234653e-07 -7.9738901e-09 -1.5473583e-07 -330.27969 0 Loop time of 0.958394 on 1 procs for 1056 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 = -330.275901051 -330.279688435 -330.279688435 Force two-norm initial, final = 0.919121 2.30945e-10 Force max component initial, final = 0.852538 1.91794e-10 Final line search alpha, max atom move = 1 1.91794e-10 Iterations, force evaluations = 1056 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81715 | 0.81715 | 0.81715 | 0.0 | 85.26 Neigh | 0.026743 | 0.026743 | 0.026743 | 0.0 | 2.79 Comm | 0.023625 | 0.023625 | 0.023625 | 0.0 | 2.47 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.02 Modify | 0.00093246 | 0.00093246 | 0.00093246 | 0.0 | 0.10 Other | | 0.08973 | | | 9.36 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: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 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 : 1458951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1458951 -330.32523 -330.32523 -242.94246 121.88812 -175.12775 -675.58776 -330.32523 0 1459000 -330.32893 -330.32893 -10.187554 -10.030312 -21.499753 0.9674017 -330.32893 0 1459100 -330.32907 -330.32907 -0.072765612 -0.54408286 -0.39752587 0.72331189 -330.32907 0 1459200 -330.32907 -330.32907 0.013694729 -0.52909183 0.17971862 0.3904574 -330.32907 0 1459300 -330.32907 -330.32907 0.11951491 -0.058683951 0.25759234 0.15963633 -330.32907 0 1459400 -330.32907 -330.32907 -0.11899837 -0.052176597 -0.16159208 -0.14322644 -330.32907 0 1459500 -330.32907 -330.32907 -0.00032991541 0.014355618 -0.025117745 0.0097723812 -330.32907 0 1459600 -330.32907 -330.32907 0.0016713286 0.0010669938 0.002142848 0.001804144 -330.32907 0 1459700 -330.32907 -330.32907 9.9077959e-08 2.156815e-05 1.8121986e-06 -2.3083115e-05 -330.32907 0 1459796 -330.32907 -330.32907 8.1895913e-10 7.5860937e-09 -4.4560455e-10 -4.6836118e-09 -330.32907 0 Loop time of 0.974618 on 1 procs for 845 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 = -330.325225812 -330.329067258 -330.329067258 Force two-norm initial, final = 0.908762 1.31838e-11 Force max component initial, final = 0.837066 9.39465e-12 Final line search alpha, max atom move = 1 9.39465e-12 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81407 | 0.81407 | 0.81407 | 0.0 | 83.53 Neigh | 0.065482 | 0.065482 | 0.065482 | 0.0 | 6.72 Comm | 0.019582 | 0.019582 | 0.019582 | 0.0 | 2.01 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.00080395 | 0.00080395 | 0.00080395 | 0.0 | 0.08 Other | | 0.07453 | | | 7.65 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: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 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 : 1459796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1459796 -330.36564 -330.36564 -214.76711 118.16317 -175.95508 -586.50943 -330.36564 0 1459800 -330.36635 -330.36635 -425.22796 -851.12061 -156.82818 -267.73508 -330.36635 0 1459900 -330.36877 -330.36877 0.37653591 1.4116992 -2.56196 2.2798685 -330.36877 0 1460000 -330.36878 -330.36878 -0.42712598 -0.36337391 0.47896486 -1.3969689 -330.36878 0 1460100 -330.36878 -330.36878 -0.28206635 -0.13945948 -0.36863133 -0.33810825 -330.36878 0 1460200 -330.36878 -330.36878 0.087336622 0.061791678 0.13032753 0.069890658 -330.36878 0 1460300 -330.36878 -330.36878 -0.0035329695 -0.0024410275 0.011382513 -0.019540393 -330.36878 0 1460400 -330.36878 -330.36878 0.0022745687 0.0034313299 0.0045512117 -0.0011588355 -330.36878 0 1460500 -330.36878 -330.36878 5.9507983e-08 -3.1170706e-05 4.8679425e-05 -1.7330195e-05 -330.36878 0 1460600 -330.36878 -330.36878 -5.1997174e-10 2.655389e-09 -1.2162426e-08 7.9471217e-09 -330.36878 0 1460613 -330.36878 -330.36878 3.1561457e-08 7.3525498e-09 -4.4995575e-08 1.323274e-07 -330.36878 0 Loop time of 1.42168 on 1 procs for 817 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 = -330.365644381 -330.36878042 -330.36878042 Force two-norm initial, final = 0.8001 1.76425e-10 Force max component initial, final = 0.726552 1.63953e-10 Final line search alpha, max atom move = 1 1.63953e-10 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1362 | 1.1362 | 1.1362 | 0.0 | 79.92 Neigh | 0.07285 | 0.07285 | 0.07285 | 0.0 | 5.12 Comm | 0.022212 | 0.022212 | 0.022212 | 0.0 | 1.56 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.01 Modify | 0.00089002 | 0.00089002 | 0.00089002 | 0.0 | 0.06 Other | | 0.1893 | | | 13.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14769 ave 14769 max 14769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14769 Ave neighs/atom = 127.319 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 : 1460613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1460613 -330.38922 -330.38922 -147.48786 111.30069 -158.59789 -395.16639 -330.38922 0 1460700 -330.39086 -330.39086 4.584021 0.32102735 5.9105247 7.5205109 -330.39086 0 1460800 -330.39088 -330.39088 0.32576815 -0.16661577 -1.1729935 2.3169137 -330.39088 0 1460900 -330.39088 -330.39088 0.5929274 0.59366676 1.1555876 0.029527857 -330.39088 0 1461000 -330.39088 -330.39088 0.16338787 0.18397403 0.12871469 0.17747491 -330.39088 0 1461100 -330.39088 -330.39088 -0.0018247616 -0.017133659 -0.020901264 0.032560638 -330.39088 0 1461200 -330.39088 -330.39088 -9.4179621e-07 2.2351425e-07 8.4663134e-08 -3.133566e-06 -330.39088 0 1461276 -330.39088 -330.39088 -2.2694097e-06 -3.1061116e-06 -3.3790366e-06 -3.2308097e-07 -330.39088 0 Loop time of 0.80513 on 1 procs for 663 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 = -330.389221418 -330.390879782 -330.390879782 Force two-norm initial, final = 0.564344 5.82785e-09 Force max component initial, final = 0.489434 4.18519e-09 Final line search alpha, max atom move = 1 4.18519e-09 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68523 | 0.68523 | 0.68523 | 0.0 | 85.11 Neigh | 0.026103 | 0.026103 | 0.026103 | 0.0 | 3.24 Comm | 0.032145 | 0.032145 | 0.032145 | 0.0 | 3.99 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00077724 | 0.00077724 | 0.00077724 | 0.0 | 0.10 Other | | 0.06075 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 60 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1461276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1461276 -330.38857 -330.38857 -16.0285 120.45798 -114.79705 -53.746426 -330.38857 0 1461300 -330.38879 -330.38879 -30.893395 -41.638701 -15.242718 -35.798766 -330.38879 0 1461400 -330.38881 -330.38881 1.8823173 1.2540474 2.1691104 2.2237942 -330.38881 0 1461500 -330.38881 -330.38881 1.5296594 2.0153958 0.31474322 2.2588393 -330.38881 0 1461600 -330.38881 -330.38881 0.87847169 1.8152284 0.62972679 0.19045984 -330.38881 0 1461700 -330.38882 -330.38882 1.5813822 -0.50419603 2.1869862 3.0613565 -330.38882 0 1461800 -330.38882 -330.38882 0.81207824 0.33007106 0.26474523 1.8414184 -330.38882 0 1461900 -330.38882 -330.38882 0.38752003 0.18585565 0.17245839 0.80424606 -330.38882 0 1462000 -330.38882 -330.38882 -0.44701046 -0.49827373 -0.1829435 -0.65981413 -330.38882 0 1462100 -330.38882 -330.38882 -0.053194788 -0.041836473 -0.012500189 -0.1052477 -330.38882 0 1462200 -330.38882 -330.38882 -0.01048389 -0.011915132 -0.010887727 -0.0086488115 -330.38882 0 1462218 -330.38882 -330.38882 -0.012158127 -0.057285203 0.0099304925 0.010880329 -330.38882 0 Loop time of 1.37095 on 1 procs for 942 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 = -330.388567372 -330.38881787 -330.38881787 Force two-norm initial, final = 0.222697 7.77208e-05 Force max component initial, final = 0.149174 7.09271e-05 Final line search alpha, max atom move = 1 7.09271e-05 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1988 | 1.1988 | 1.1988 | 0.0 | 87.44 Neigh | 0.024878 | 0.024878 | 0.024878 | 0.0 | 1.81 Comm | 0.027146 | 0.027146 | 0.027146 | 0.0 | 1.98 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.02 Modify | 0.0011151 | 0.0011151 | 0.0011151 | 0.0 | 0.08 Other | | 0.1188 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 1462218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1462218 -330.35818 -330.35818 217.91578 184.55449 -52.519548 521.71239 -330.35818 0 1462300 -330.36044 -330.36044 -4.0586381 12.996939 -1.6249111 -23.547942 -330.36044 0 1462400 -330.36048 -330.36048 1.0139596 0.88718713 2.0185314 0.13616009 -330.36048 0 1462500 -330.36048 -330.36048 0.43962824 0.96648297 0.10701573 0.24538601 -330.36048 0 1462600 -330.36048 -330.36048 0.27431771 0.29185677 0.2981557 0.23294066 -330.36048 0 1462700 -330.36048 -330.36048 0.093974702 0.072776155 0.10996089 0.099187063 -330.36048 0 1462800 -330.36048 -330.36048 0.0015414173 -0.014590748 0.0063251588 0.012889841 -330.36048 0 1462900 -330.36048 -330.36048 1.9865228e-05 3.3865525e-05 6.4719292e-05 -3.8989132e-05 -330.36048 0 1463000 -330.36048 -330.36048 -1.9136253e-09 3.0241025e-08 4.4952283e-08 -8.0934183e-08 -330.36048 0 1463100 -330.36048 -330.36048 4.3564734e-10 6.1877587e-11 2.4743976e-09 -1.2293331e-09 -330.36048 0 1463101 -330.36048 -330.36048 -1.1578096e-08 -1.1429112e-08 -8.8087017e-09 -1.4496473e-08 -330.36048 0 Loop time of 1.27878 on 1 procs for 883 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 = -330.358178704 -330.360484155 -330.360484155 Force two-norm initial, final = 0.714139 2.54005e-11 Force max component initial, final = 0.646071 1.795e-11 Final line search alpha, max atom move = 1 1.795e-11 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.031 | 1.031 | 1.031 | 0.0 | 80.62 Neigh | 0.065057 | 0.065057 | 0.065057 | 0.0 | 5.09 Comm | 0.037689 | 0.037689 | 0.037689 | 0.0 | 2.95 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.02 Modify | 0.0010719 | 0.0010719 | 0.0010719 | 0.0 | 0.08 Other | | 0.1438 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14763 ave 14763 max 14763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14763 Ave neighs/atom = 127.267 Neighbor list builds = 80 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1463101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1463101 -330.30173 -330.30173 376.28747 184.23945 -3.1979142 947.82088 -330.30173 0 1463200 -330.30816 -330.30816 -2.2249306 -2.173297 0.044524846 -4.5460197 -330.30816 0 1463300 -330.3082 -330.3082 -0.78113129 1.2888497 -0.76343851 -2.868805 -330.3082 0 1463400 -330.3082 -330.3082 -0.033214212 0.28324504 -0.0061992785 -0.37668839 -330.3082 0 1463500 -330.3082 -330.3082 -0.34967803 -0.74935751 -0.039836788 -0.25983979 -330.3082 0 1463600 -330.3082 -330.3082 -0.18208149 0.044939165 -0.05079857 -0.54038506 -330.3082 0 1463700 -330.3082 -330.3082 0.05639848 -0.15778667 0.22371539 0.10326672 -330.3082 0 1463800 -330.3082 -330.3082 0.008968049 0.030172982 0.036105753 -0.039374588 -330.3082 0 1463900 -330.3082 -330.3082 0.0061219777 0.014435364 0.0015954808 0.0023350885 -330.3082 0 1464000 -330.3082 -330.3082 0.0045533647 0.0026826935 0.0060852511 0.0048921495 -330.3082 0 1464100 -330.3082 -330.3082 0.00034882209 0.00040649041 0.00028692148 0.00035305438 -330.3082 0 1464200 -330.3082 -330.3082 3.0250881e-06 2.9923137e-06 3.0027103e-06 3.0802404e-06 -330.3082 0 1464300 -330.3082 -330.3082 -2.3560555e-09 -4.9852266e-09 -1.0061063e-08 7.9781229e-09 -330.3082 0 1464318 -330.3082 -330.3082 -7.0944082e-09 -5.7394022e-09 -6.9931803e-09 -8.5506422e-09 -330.3082 0 Loop time of 1.99007 on 1 procs for 1217 steps with 116 atoms 56.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.301732511 -330.308198197 -330.308198197 Force two-norm initial, final = 1.24195 1.70717e-11 Force max component initial, final = 1.17395 1.05886e-11 Final line search alpha, max atom move = 1 1.05886e-11 Iterations, force evaluations = 1217 2434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.683 | 1.683 | 1.683 | 0.0 | 84.57 Neigh | 0.074914 | 0.074914 | 0.074914 | 0.0 | 3.76 Comm | 0.034323 | 0.034323 | 0.034323 | 0.0 | 1.72 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.01 Modify | 0.0014648 | 0.0014648 | 0.0014648 | 0.0 | 0.07 Other | | 0.1962 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3426 ave 3426 max 3426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 Neighbor list builds = 76 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1464318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1464318 -330.22962 -330.22962 433.69896 120.42203 27.467443 1153.2074 -330.22962 0 1464400 -330.23863 -330.23863 2.3337066 -1.040124 4.8087168 3.232527 -330.23863 0 1464500 -330.23867 -330.23867 -1.2314831 -1.472801 -5.4219038 3.2002555 -330.23867 0 1464600 -330.23868 -330.23868 -0.59272496 -0.13528188 -0.16407815 -1.4788148 -330.23868 0 1464700 -330.23868 -330.23868 -0.0026316747 0.0090374932 -0.0039900651 -0.012942452 -330.23868 0 1464800 -330.23868 -330.23868 1.032842e-05 -8.9105958e-05 0.00015677972 -3.6688505e-05 -330.23868 0 1464900 -330.23868 -330.23868 7.0444215e-06 -8.6016178e-06 1.2743614e-05 1.6991269e-05 -330.23868 0 1465000 -330.23868 -330.23868 -2.0047649e-08 8.8905241e-09 -2.7093206e-09 -6.632415e-08 -330.23868 0 1465100 -330.23868 -330.23868 3.5873044e-09 1.2993424e-08 9.0760332e-09 -1.1307544e-08 -330.23868 0 1465135 -330.23868 -330.23868 -2.5811144e-08 -2.2573073e-08 -2.6299603e-08 -2.8560755e-08 -330.23868 0 Loop time of 1.34259 on 1 procs for 817 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 = -330.229622171 -330.238678494 -330.238678494 Force two-norm initial, final = 1.49321 5.57203e-11 Force max component initial, final = 1.42872 3.53762e-11 Final line search alpha, max atom move = 1 3.53762e-11 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0582 | 1.0582 | 1.0582 | 0.0 | 78.82 Neigh | 0.1014 | 0.1014 | 0.1014 | 0.0 | 7.55 Comm | 0.037066 | 0.037066 | 0.037066 | 0.0 | 2.76 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.00084972 | 0.00084972 | 0.00084972 | 0.0 | 0.06 Other | | 0.1449 | | | 10.79 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: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 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 : 1465135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1465135 -330.14938 -330.14938 441.2035 45.175534 42.312145 1236.1228 -330.14938 0 1465200 -330.15927 -330.15927 -43.68129 -7.5140437 -72.822136 -50.707691 -330.15927 0 1465300 -330.15941 -330.15941 -0.22646058 -1.0860639 0.25345909 0.15322312 -330.15941 0 1465400 -330.15941 -330.15941 -0.10297045 -0.09464968 -0.015563745 -0.19869793 -330.15941 0 1465500 -330.15941 -330.15941 0.019686036 -0.044054422 -0.10100299 0.20411552 -330.15941 0 1465600 -330.15941 -330.15941 0.00016802222 -0.0034693024 0.0045334991 -0.00056013007 -330.15941 0 1465621 -330.15941 -330.15941 -5.2799225e-05 -0.00035337981 -0.00023851226 0.00043349439 -330.15941 0 Loop time of 0.555078 on 1 procs for 486 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 = -330.149376677 -330.159406515 -330.159406515 Force two-norm initial, final = 1.59362 8.17996e-07 Force max component initial, final = 1.53191 5.37098e-07 Final line search alpha, max atom move = 1 5.37098e-07 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41537 | 0.41537 | 0.41537 | 0.0 | 74.83 Neigh | 0.0727 | 0.0727 | 0.0727 | 0.0 | 13.10 Comm | 0.013391 | 0.013391 | 0.013391 | 0.0 | 2.41 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00050759 | 0.00050759 | 0.00050759 | 0.0 | 0.09 Other | | 0.053 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14736 ave 14736 max 14736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14736 Ave neighs/atom = 127.034 Neighbor list builds = 80 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1465621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1465621 -330.06708 -330.06708 426.61862 -13.038795 48.770473 1244.1242 -330.06708 0 1465700 -330.07685 -330.07685 -11.620821 4.6997394 -25.826667 -13.735536 -330.07685 0 1465800 -330.07692 -330.07692 -0.12644615 -0.54780911 -0.49798674 0.66645741 -330.07692 0 1465900 -330.07692 -330.07692 0.20295493 0.13026492 0.22161279 0.25698708 -330.07692 0 1466000 -330.07692 -330.07692 -0.00081164151 0.0015473584 8.3820675e-05 -0.0040661036 -330.07692 0 1466100 -330.07692 -330.07692 6.9012816e-08 9.325827e-07 -5.3409468e-07 -1.9144958e-07 -330.07692 0 1466161 -330.07692 -330.07692 -8.5789631e-09 4.1206925e-10 -8.0749838e-09 -1.8073975e-08 -330.07692 0 Loop time of 0.630303 on 1 procs for 540 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 = -330.067080486 -330.076919701 -330.076919701 Force two-norm initial, final = 1.60231 2.55236e-11 Force max component initial, final = 1.54231 2.24008e-11 Final line search alpha, max atom move = 1 2.24008e-11 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5264 | 0.5264 | 0.5264 | 0.0 | 83.51 Neigh | 0.032068 | 0.032068 | 0.032068 | 0.0 | 5.09 Comm | 0.014977 | 0.014977 | 0.014977 | 0.0 | 2.38 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00056028 | 0.00056028 | 0.00056028 | 0.0 | 0.09 Other | | 0.0562 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 80 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1466161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1466161 -329.98774 -329.98774 404.17343 -41.591735 52.588915 1201.5231 -329.98774 0 1466200 -329.99637 -329.99637 -4.1730654 2.812474 -4.2572304 -11.07444 -329.99637 0 1466300 -329.99664 -329.99664 -15.630032 -13.508083 -0.60458325 -32.777428 -329.99664 0 1466400 -329.99665 -329.99665 -0.07729229 0.0085050804 -1.8009075 1.5605256 -329.99665 0 1466500 -329.99665 -329.99665 0.010744095 0.016674258 0.060133372 -0.044575345 -329.99665 0 1466600 -329.99665 -329.99665 0.0057393842 0.024127607 -0.0298874 0.022977946 -329.99665 0 1466630 -329.99665 -329.99665 0.018457891 0.019153127 0.018895374 0.01732517 -329.99665 0 Loop time of 0.56491 on 1 procs for 469 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 = -329.987744181 -329.996650467 -329.996650467 Force two-norm initial, final = 1.54716 4.76123e-05 Force max component initial, final = 1.48997 2.37642e-05 Final line search alpha, max atom move = 1 2.37642e-05 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44211 | 0.44211 | 0.44211 | 0.0 | 78.26 Neigh | 0.037448 | 0.037448 | 0.037448 | 0.0 | 6.63 Comm | 0.029556 | 0.029556 | 0.029556 | 0.0 | 5.23 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.02 Modify | 0.00050569 | 0.00050569 | 0.00050569 | 0.0 | 0.09 Other | | 0.05516 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 94 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1466630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1466630 -329.91532 -329.91532 375.06172 -46.581958 54.126737 1117.6404 -329.91532 0 1466700 -329.92273 -329.92273 47.971502 51.449866 62.458233 30.006407 -329.92273 0 1466800 -329.92282 -329.92282 0.58135577 -0.84809207 0.99353203 1.5986273 -329.92282 0 1466900 -329.92282 -329.92282 0.33201523 1.0205744 -0.010117229 -0.014411493 -329.92282 0 1467000 -329.92282 -329.92282 0.8287178 0.9429357 0.63441124 0.90880646 -329.92282 0 1467100 -329.92282 -329.92282 0.054721343 0.017040181 -0.0054141985 0.15253805 -329.92282 0 1467200 -329.92282 -329.92282 0.0351096 0.01086659 0.027439691 0.067022518 -329.92282 0 1467300 -329.92282 -329.92282 0.0053653829 0.0022363992 0.0060579799 0.0078017695 -329.92282 0 1467400 -329.92282 -329.92282 0.00024341694 0.00049334843 4.3951521e-05 0.00019295088 -329.92282 0 1467406 -329.92282 -329.92282 1.3094097e-05 -5.3133215e-05 -9.6019574e-05 0.00018843508 -329.92282 0 Loop time of 1.03899 on 1 procs for 776 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 = -329.915318169 -329.922824597 -329.922824597 Force two-norm initial, final = 1.43855 4.46795e-07 Force max component initial, final = 1.38638 2.33708e-07 Final line search alpha, max atom move = 1 2.33708e-07 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83023 | 0.83023 | 0.83023 | 0.0 | 79.91 Neigh | 0.047899 | 0.047899 | 0.047899 | 0.0 | 4.61 Comm | 0.049578 | 0.049578 | 0.049578 | 0.0 | 4.77 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.01 Modify | 0.00087881 | 0.00087881 | 0.00087881 | 0.0 | 0.08 Other | | 0.1103 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 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 : 1467406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1467406 -329.85224 -329.85224 332.39596 -48.797065 49.613713 996.37123 -329.85224 0 1467500 -329.85805 -329.85805 -3.6472759 -4.1288081 -6.3628962 -0.45012333 -329.85805 0 1467600 -329.85808 -329.85808 -0.34055111 -1.3796523 -0.59111431 0.94911332 -329.85808 0 1467700 -329.85808 -329.85808 2.3742323 3.1046993 2.6616201 1.3563774 -329.85808 0 1467800 -329.85808 -329.85808 -0.059969104 0.44659279 -0.029560319 -0.59693978 -329.85808 0 1467900 -329.85808 -329.85808 -0.064990522 -0.060404235 -0.050290807 -0.084276523 -329.85808 0 1468000 -329.85808 -329.85808 0.00010198806 3.5817706e-05 5.2995962e-05 0.00021715053 -329.85808 0 1468100 -329.85808 -329.85808 -2.1631595e-06 4.2303927e-05 -4.789747e-06 -4.4003658e-05 -329.85808 0 1468163 -329.85808 -329.85808 4.5680496e-07 4.0297192e-07 5.0881042e-07 4.5863254e-07 -329.85808 0 Loop time of 1.13292 on 1 procs for 757 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 = -329.852238156 -329.858079748 -329.858079748 Force two-norm initial, final = 1.28201 1.10578e-09 Force max component initial, final = 1.23633 6.31508e-10 Final line search alpha, max atom move = 1 6.31508e-10 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89745 | 0.89745 | 0.89745 | 0.0 | 79.22 Neigh | 0.091674 | 0.091674 | 0.091674 | 0.0 | 8.09 Comm | 0.033181 | 0.033181 | 0.033181 | 0.0 | 2.93 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.01 Modify | 0.00065732 | 0.00065732 | 0.00065732 | 0.0 | 0.06 Other | | 0.1098 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 82 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1468163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1468163 -329.79922 -329.79922 276.37632 -57.292504 39.397686 847.02379 -329.79922 0 1468200 -329.80322 -329.80322 42.144687 47.728871 28.900663 49.804526 -329.80322 0 1468300 -329.80338 -329.80338 -4.8864581 -1.8130055 1.5946574 -14.441026 -329.80338 0 1468400 -329.80338 -329.80338 2.1268965 4.6684711 1.3326774 0.37954105 -329.80338 0 1468500 -329.80338 -329.80338 0.30490436 0.32051296 0.43584037 0.15835974 -329.80338 0 1468600 -329.80338 -329.80338 -0.13211611 -0.0013913053 -0.036238014 -0.35871902 -329.80338 0 1468700 -329.80338 -329.80338 -0.034655168 -0.056053755 0.022180495 -0.070092243 -329.80338 0 1468800 -329.80338 -329.80338 -0.06503945 -0.12877983 0.10366135 -0.16999987 -329.80338 0 1468900 -329.80338 -329.80338 0.0072329383 0.0024245023 -0.009991775 0.029266087 -329.80338 0 1469000 -329.80338 -329.80338 3.1905055e-06 -0.00023947748 0.00028480393 -3.5754929e-05 -329.80338 0 1469100 -329.80338 -329.80338 -7.2349557e-11 -1.5378027e-08 7.7120607e-09 7.4489172e-09 -329.80338 0 1469176 -329.80338 -329.80338 4.1693554e-09 5.9235569e-09 3.1579903e-09 3.426519e-09 -329.80338 0 Loop time of 1.64726 on 1 procs for 1013 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 = -329.799221759 -329.803380555 -329.803380555 Force two-norm initial, final = 1.09021 1.26938e-11 Force max component initial, final = 1.0513 7.35482e-12 Final line search alpha, max atom move = 1 7.35482e-12 Iterations, force evaluations = 1013 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3663 | 1.3663 | 1.3663 | 0.0 | 82.94 Neigh | 0.06859 | 0.06859 | 0.06859 | 0.0 | 4.16 Comm | 0.025054 | 0.025054 | 0.025054 | 0.0 | 1.52 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.01 Modify | 0.0010021 | 0.0010021 | 0.0010021 | 0.0 | 0.06 Other | | 0.1862 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 Neighbor list builds = 97 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 : 1469176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1469176 -329.75605 -329.75605 217.82227 -59.346851 28.508158 684.30551 -329.75605 0 1469200 -329.75855 -329.75855 -8.1387295 -24.721284 -6.1071581 6.4122539 -329.75855 0 1469300 -329.75874 -329.75874 1.0449919 2.5148029 1.6706594 -1.0504866 -329.75874 0 1469400 -329.75874 -329.75874 0.066297581 -0.81965923 0.32941164 0.68914033 -329.75874 0 1469500 -329.75874 -329.75874 -0.031192121 -0.032488479 -0.038818947 -0.022268937 -329.75874 0 1469600 -329.75874 -329.75874 -2.9270756e-05 0.00037747373 -0.00040025382 -6.5032186e-05 -329.75874 0 1469700 -329.75874 -329.75874 -1.350639e-07 -8.5153504e-06 -8.4188714e-06 1.652903e-05 -329.75874 0 1469732 -329.75874 -329.75874 -5.017482e-10 -2.5299809e-07 3.1789884e-07 -6.6405993e-08 -329.75874 0 Loop time of 0.494528 on 1 procs for 556 steps with 116 atoms 84.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.756049911 -329.758744003 -329.758744003 Force two-norm initial, final = 0.881536 5.33047e-10 Force max component initial, final = 0.849541 3.94729e-10 Final line search alpha, max atom move = 1 3.94729e-10 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39102 | 0.39102 | 0.39102 | 0.0 | 79.07 Neigh | 0.036517 | 0.036517 | 0.036517 | 0.0 | 7.38 Comm | 0.013126 | 0.013126 | 0.013126 | 0.0 | 2.65 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.03 Modify | 0.00050592 | 0.00050592 | 0.00050592 | 0.0 | 0.10 Other | | 0.05323 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14673 ave 14673 max 14673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14673 Ave neighs/atom = 126.491 Neighbor list builds = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1469732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1469732 -329.7226 -329.7226 166.05014 -41.447861 19.901223 519.69705 -329.7226 0 1469800 -329.72414 -329.72414 -0.75981283 5.946699 -17.971383 9.7452456 -329.72414 0 1469900 -329.72416 -329.72416 0.77256356 2.7970468 0.24644571 -0.72580185 -329.72416 0 1470000 -329.72416 -329.72416 0.039784714 -0.18620871 -0.21065552 0.51621836 -329.72416 0 1470100 -329.72416 -329.72416 0.057868189 0.5753547 0.2126655 -0.61441564 -329.72416 0 1470200 -329.72416 -329.72416 -6.9568104e-05 -0.00079920516 -4.797379e-06 0.00059529822 -329.72416 0 1470229 -329.72416 -329.72416 -0.00014270301 0.00097871895 -0.0017993958 0.00039256786 -329.72416 0 Loop time of 0.469252 on 1 procs for 497 steps with 116 atoms 81.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.722600709 -329.724157033 -329.724157033 Force two-norm initial, final = 0.669005 3.14667e-06 Force max component initial, final = 0.645305 2.23461e-06 Final line search alpha, max atom move = 1 2.23461e-06 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3976 | 0.3976 | 0.3976 | 0.0 | 84.73 Neigh | 0.024658 | 0.024658 | 0.024658 | 0.0 | 5.25 Comm | 0.011971 | 0.011971 | 0.011971 | 0.0 | 2.55 Output | 8.9645e-05 | 8.9645e-05 | 8.9645e-05 | 0.0 | 0.02 Modify | 0.00047541 | 0.00047541 | 0.00047541 | 0.0 | 0.10 Other | | 0.03446 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14669 ave 14669 max 14669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14669 Ave neighs/atom = 126.457 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 : 1470229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1470229 -329.69929 -329.69929 120.28583 -8.554981 13.173306 356.23916 -329.69929 0 1470300 -329.70003 -329.70003 -2.5323723 1.2294472 -3.0084191 -5.8181451 -329.70003 0 1470400 -329.70004 -329.70004 -0.071818951 -0.020762955 -0.19643903 0.0017451269 -329.70004 0 1470500 -329.70004 -329.70004 0.015185661 0.2160403 -0.25346201 0.082978698 -329.70004 0 1470600 -329.70004 -329.70004 0.15709072 0.22394352 0.23116831 0.016160333 -329.70004 0 1470700 -329.70004 -329.70004 -0.0017816044 -0.0011371265 -0.0026073145 -0.0016003721 -329.70004 0 1470800 -329.70004 -329.70004 -0.00014270107 -0.00018238684 -9.1922162e-05 -0.0001537942 -329.70004 0 1470900 -329.70004 -329.70004 -5.7562772e-08 -6.8494984e-08 3.9603932e-08 -1.4379727e-07 -329.70004 0 1470949 -329.70004 -329.70004 2.4521656e-09 -3.1580623e-09 -7.9166097e-08 8.9680656e-08 -329.70004 0 Loop time of 0.656311 on 1 procs for 720 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 = -329.699294026 -329.700036373 -329.700036373 Force two-norm initial, final = 0.457471 2.88009e-10 Force max component initial, final = 0.442404 1.11369e-10 Final line search alpha, max atom move = 1 1.11369e-10 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54995 | 0.54995 | 0.54995 | 0.0 | 83.79 Neigh | 0.017866 | 0.017866 | 0.017866 | 0.0 | 2.72 Comm | 0.017195 | 0.017195 | 0.017195 | 0.0 | 2.62 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.0006659 | 0.0006659 | 0.0006659 | 0.0 | 0.10 Other | | 0.07049 | | | 10.74 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: 14659 ave 14659 max 14659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14659 Ave neighs/atom = 126.371 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1470949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1470949 -329.68687 -329.68687 69.463966 12.333798 6.8978919 189.16021 -329.68687 0 1471000 -329.68708 -329.68708 -1.1260389 0.30269678 -1.4700113 -2.2108023 -329.68708 0 1471100 -329.68709 -329.68709 0.19497145 0.53001028 -0.11317264 0.16807671 -329.68709 0 1471200 -329.68709 -329.68709 0.095268284 -0.048554766 0.17477527 0.15958435 -329.68709 0 1471300 -329.68709 -329.68709 0.0054647027 0.003630362 0.0083335993 0.0044301467 -329.68709 0 1471400 -329.68709 -329.68709 7.8482488e-06 7.8082195e-06 -1.0678802e-05 2.6415328e-05 -329.68709 0 1471500 -329.68709 -329.68709 -7.5076223e-08 -4.3355317e-09 7.7610897e-09 -2.2865423e-07 -329.68709 0 1471579 -329.68709 -329.68709 2.3817232e-09 2.2467673e-09 -6.8069266e-10 5.579095e-09 -329.68709 0 Loop time of 0.472282 on 1 procs for 630 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.686867267 -329.687089241 -329.687089241 Force two-norm initial, final = 0.24372 1.3187e-11 Force max component initial, final = 0.234938 6.92923e-12 Final line search alpha, max atom move = 1 6.92923e-12 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39968 | 0.39968 | 0.39968 | 0.0 | 84.63 Neigh | 0.011781 | 0.011781 | 0.011781 | 0.0 | 2.49 Comm | 0.014376 | 0.014376 | 0.014376 | 0.0 | 3.04 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.03 Modify | 0.00060368 | 0.00060368 | 0.00060368 | 0.0 | 0.13 Other | | 0.04573 | | | 9.68 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: 14667 ave 14667 max 14667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14667 Ave neighs/atom = 126.44 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 : 1471579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1471579 -329.68578 -329.68578 6.5188323 2.8916354 0.37766825 16.287193 -329.68578 0 1471600 -329.6858 -329.6858 -1.393821 -9.5879177 6.8168598 -1.4104052 -329.6858 0 1471700 -329.6858 -329.6858 0.072690463 -0.067150304 0.110673 0.17454869 -329.6858 0 1471800 -329.6858 -329.6858 0.17983506 0.26189671 0.12007296 0.15753552 -329.6858 0 1471900 -329.6858 -329.6858 0.068561035 0.15647684 -0.018568911 0.067775175 -329.6858 0 1472000 -329.6858 -329.6858 -0.00040366885 -0.00073334034 -0.00066519725 0.00018753103 -329.6858 0 1472038 -329.6858 -329.6858 -0.0045384238 0.0040422968 -0.0067618796 -0.010895688 -329.6858 0 Loop time of 0.468015 on 1 procs for 459 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 = -329.685782822 -329.685798367 -329.685798367 Force two-norm initial, final = 0.0263245 1.67767e-05 Force max component initial, final = 0.02023 1.35334e-05 Final line search alpha, max atom move = 1 1.35334e-05 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38885 | 0.38885 | 0.38885 | 0.0 | 83.09 Neigh | 0.0051811 | 0.0051811 | 0.0051811 | 0.0 | 1.11 Comm | 0.0094869 | 0.0094869 | 0.0094869 | 0.0 | 2.03 Output | 8.9407e-05 | 8.9407e-05 | 8.9407e-05 | 0.0 | 0.02 Modify | 0.00039101 | 0.00039101 | 0.00039101 | 0.0 | 0.08 Other | | 0.06402 | | | 13.68 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: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 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 : 1472038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1472038 -329.69603 -329.69603 -56.41645 -11.325567 -5.7935407 -152.13024 -329.69603 0 1472100 -329.69618 -329.69618 1.4462563 -0.56281657 3.0391433 1.8624422 -329.69618 0 1472200 -329.69618 -329.69618 0.66844626 0.68183403 0.75121586 0.57228888 -329.69618 0 1472300 -329.69618 -329.69618 0.022006569 -0.047354961 0.54408119 -0.43070652 -329.69618 0 1472400 -329.69618 -329.69618 -0.016754542 -0.097001155 -0.027866845 0.074604374 -329.69618 0 1472500 -329.69618 -329.69618 0.04891985 0.072145188 0.00098641988 0.073627941 -329.69618 0 1472600 -329.69618 -329.69618 0.0053311129 0.022686888 0.0060428189 -0.012736368 -329.69618 0 1472700 -329.69618 -329.69618 -0.00024847187 0.00057056183 -0.00065099979 -0.00066497766 -329.69618 0 1472800 -329.69618 -329.69618 1.0214939e-07 -5.2966596e-06 2.5607631e-06 3.0423448e-06 -329.69618 0 1472878 -329.69618 -329.69618 2.462273e-08 1.7805122e-08 2.9807416e-08 2.6255653e-08 -329.69618 0 Loop time of 0.768781 on 1 procs for 840 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 = -329.696029883 -329.696183195 -329.696183195 Force two-norm initial, final = 0.196397 6.46745e-11 Force max component initial, final = 0.188959 3.70212e-11 Final line search alpha, max atom move = 1 3.70212e-11 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65127 | 0.65127 | 0.65127 | 0.0 | 84.71 Neigh | 0.0071702 | 0.0071702 | 0.0071702 | 0.0 | 0.93 Comm | 0.01778 | 0.01778 | 0.01778 | 0.0 | 2.31 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00079322 | 0.00079322 | 0.00079322 | 0.0 | 0.10 Other | | 0.09162 | | | 11.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1472878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1472878 -329.7172 -329.7172 -104.90528 1.8175088 -10.90055 -305.63279 -329.7172 0 1472900 -329.71775 -329.71775 2.6882534 2.6848633 -8.5158854 13.895782 -329.71775 0 1473000 -329.71779 -329.71779 -4.6480677 -1.6979664 -5.3037537 -6.9424829 -329.71779 0 1473100 -329.71779 -329.71779 -0.15613001 -0.15374896 -0.12896919 -0.18567189 -329.71779 0 1473200 -329.71779 -329.71779 -0.004494817 -0.0037029608 0.02244682 -0.03222831 -329.71779 0 1473300 -329.71779 -329.71779 -8.9632568e-05 9.0934929e-05 -0.00031686127 -4.2971362e-05 -329.71779 0 1473400 -329.71779 -329.71779 -1.0312872e-05 -0.00010013608 -7.1034914e-05 0.00014023238 -329.71779 0 1473419 -329.71779 -329.71779 3.8979801e-06 3.4649832e-06 4.6763322e-06 3.5526247e-06 -329.71779 0 Loop time of 0.518775 on 1 procs for 541 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 = -329.717204488 -329.717794272 -329.717794272 Force two-norm initial, final = 0.392692 1.00145e-08 Force max component initial, final = 0.379604 5.80752e-09 Final line search alpha, max atom move = 1 5.80752e-09 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42124 | 0.42124 | 0.42124 | 0.0 | 81.20 Neigh | 0.0168 | 0.0168 | 0.0168 | 0.0 | 3.24 Comm | 0.024286 | 0.024286 | 0.024286 | 0.0 | 4.68 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00046301 | 0.00046301 | 0.00046301 | 0.0 | 0.09 Other | | 0.05587 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 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 : 1473419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1473419 -329.74863 -329.74863 -143.68918 32.170113 -15.527803 -447.70985 -329.74863 0 1473500 -329.7499 -329.7499 10.10977 12.616172 8.8696144 8.8435226 -329.7499 0 1473600 -329.74991 -329.74991 -0.55370845 -0.036058044 -1.2673769 -0.3576904 -329.74991 0 1473700 -329.74991 -329.74991 -0.23776456 -0.083161084 -0.31637992 -0.31375268 -329.74991 0 1473800 -329.74991 -329.74991 -0.072370352 -0.096172581 -0.050194981 -0.070743494 -329.74991 0 1473885 -329.74991 -329.74991 -0.0056311214 -0.018511354 0.015989172 -0.014371183 -329.74991 0 Loop time of 0.351001 on 1 procs for 466 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.748628059 -329.749908606 -329.749908606 Force two-norm initial, final = 0.57637 3.54905e-05 Force max component initial, final = 0.556014 2.29851e-05 Final line search alpha, max atom move = 1 2.29851e-05 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28764 | 0.28764 | 0.28764 | 0.0 | 81.95 Neigh | 0.019515 | 0.019515 | 0.019515 | 0.0 | 5.56 Comm | 0.011072 | 0.011072 | 0.011072 | 0.0 | 3.15 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.02 Modify | 0.00041175 | 0.00041175 | 0.00041175 | 0.0 | 0.12 Other | | 0.0323 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14705 ave 14705 max 14705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14705 Ave neighs/atom = 126.767 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 : 1473885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1473885 -329.78984 -329.78984 -186.23982 50.552423 -21.37518 -587.89671 -329.78984 0 1473900 -329.79187 -329.79187 -23.460123 -18.418245 -36.001802 -15.960321 -329.79187 0 1474000 -329.79209 -329.79209 -9.0689014 -16.897042 -10.824087 0.51442419 -329.79209 0 1474100 -329.7921 -329.7921 0.0087682477 0.062379834 0.021640188 -0.057715279 -329.7921 0 1474200 -329.7921 -329.7921 0.19342148 0.34358506 0.074124936 0.16255444 -329.7921 0 1474300 -329.7921 -329.7921 -0.002910701 0.00071570442 0.0043094395 -0.013757247 -329.7921 0 1474369 -329.7921 -329.7921 0.0001009208 3.9727869e-05 -0.00024589956 0.00050893407 -329.7921 0 Loop time of 0.379484 on 1 procs for 484 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.789843728 -329.792096593 -329.792096593 Force two-norm initial, final = 0.757405 7.07777e-07 Force max component initial, final = 0.730017 6.32019e-07 Final line search alpha, max atom move = 1 6.32019e-07 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31027 | 0.31027 | 0.31027 | 0.0 | 81.76 Neigh | 0.021214 | 0.021214 | 0.021214 | 0.0 | 5.59 Comm | 0.011992 | 0.011992 | 0.011992 | 0.0 | 3.16 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.03 Modify | 0.00051689 | 0.00051689 | 0.00051689 | 0.0 | 0.14 Other | | 0.03539 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1474369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1474369 -329.841 -329.841 -237.31212 46.859969 -29.863726 -728.93261 -329.841 0 1474400 -329.84436 -329.84436 -1.6786672 -4.1838228 9.6088126 -10.460991 -329.84436 0 1474500 -329.84454 -329.84454 -2.0895298 -7.0695808 2.2429096 -1.4419181 -329.84454 0 1474600 -329.84454 -329.84454 1.3961891 1.2039803 1.4727916 1.5117954 -329.84454 0 1474700 -329.84454 -329.84454 -0.0055705637 -0.0075481831 -0.012918811 0.0037553027 -329.84454 0 1474800 -329.84454 -329.84454 0.0060466168 0.0046413204 0.0072965402 0.0062019898 -329.84454 0 1474900 -329.84454 -329.84454 -5.5803986e-08 -2.7476778e-07 -1.1455656e-07 2.2191238e-07 -329.84454 0 1475000 -329.84454 -329.84454 -2.4543729e-07 -3.3017479e-07 -2.0938055e-07 -1.9675653e-07 -329.84454 0 1475054 -329.84454 -329.84454 -9.7099682e-08 -5.2745686e-08 -3.2220422e-08 -2.0633294e-07 -329.84454 0 Loop time of 0.636334 on 1 procs for 685 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 = -329.841002067 -329.844544978 -329.844544978 Force two-norm initial, final = 0.937481 2.67791e-10 Force max component initial, final = 0.904992 2.56196e-10 Final line search alpha, max atom move = 1 2.56196e-10 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49895 | 0.49895 | 0.49895 | 0.0 | 78.41 Neigh | 0.045622 | 0.045622 | 0.045622 | 0.0 | 7.17 Comm | 0.03328 | 0.03328 | 0.03328 | 0.0 | 5.23 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00066304 | 0.00066304 | 0.00066304 | 0.0 | 0.10 Other | | 0.0577 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 120 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 : 1475054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1475054 -329.90264 -329.90264 -289.84134 32.68649 -39.702954 -862.50756 -329.90264 0 1475100 -329.90762 -329.90762 -32.893444 -57.215077 17.070502 -58.535757 -329.90762 0 1475200 -329.90772 -329.90772 0.74210438 0.61286743 -1.3182391 2.9316848 -329.90772 0 1475300 -329.90773 -329.90773 0.41241371 0.64486593 0.68089608 -0.088520871 -329.90773 0 1475400 -329.90773 -329.90773 0.12205902 0.25448604 0.055176616 0.056514395 -329.90773 0 1475500 -329.90773 -329.90773 0.046003593 0.026681194 0.088510473 0.022819113 -329.90773 0 1475530 -329.90773 -329.90773 0.025535344 0.033601209 -0.0022399704 0.045244793 -329.90773 0 Loop time of 0.433149 on 1 procs for 476 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 = -329.902636822 -329.907725625 -329.907725625 Force two-norm initial, final = 1.10786 7.35128e-05 Force max component initial, final = 1.07059 5.61673e-05 Final line search alpha, max atom move = 1 5.61673e-05 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35273 | 0.35273 | 0.35273 | 0.0 | 81.43 Neigh | 0.036222 | 0.036222 | 0.036222 | 0.0 | 8.36 Comm | 0.011433 | 0.011433 | 0.011433 | 0.0 | 2.64 Output | 8.44e-05 | 8.44e-05 | 8.44e-05 | 0.0 | 0.02 Modify | 0.00043488 | 0.00043488 | 0.00043488 | 0.0 | 0.10 Other | | 0.03224 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1475530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1475530 -329.97473 -329.97473 -329.66362 26.504519 -46.191503 -969.30386 -329.97473 0 1475600 -329.98125 -329.98125 14.993751 10.858972 15.696009 18.426272 -329.98125 0 1475700 -329.98137 -329.98137 0.53089637 -0.10715899 0.68545283 1.0143953 -329.98137 0 1475800 -329.98137 -329.98137 0.55887633 0.099625194 0.66890446 0.90809933 -329.98137 0 1475900 -329.98137 -329.98137 -1.2164715 -2.9863805 -0.91991283 0.25687894 -329.98137 0 1476000 -329.98137 -329.98137 0.0037196518 0.039683587 -0.045585613 0.017060982 -329.98137 0 1476100 -329.98137 -329.98137 0.0010326789 0.0029229067 0.0012447439 -0.0010696138 -329.98137 0 1476200 -329.98137 -329.98137 3.7555555e-05 -0.00018174033 0.00025556953 3.8837464e-05 -329.98137 0 1476300 -329.98137 -329.98137 1.286078e-07 6.6139554e-07 1.1433224e-06 -1.4188946e-06 -329.98137 0 1476400 -329.98137 -329.98137 8.6678176e-09 1.1049529e-08 7.6045532e-09 7.3493701e-09 -329.98137 0 1476439 -329.98137 -329.98137 -4.6789004e-09 -3.8591512e-09 -8.2805369e-09 -1.8970131e-09 -329.98137 0 Loop time of 1.18257 on 1 procs for 909 steps with 116 atoms 56.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.974727035 -329.981367204 -329.981367204 Force two-norm initial, final = 1.24509 1.20765e-11 Force max component initial, final = 1.20282 1.02724e-11 Final line search alpha, max atom move = 1 1.02724e-11 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98386 | 0.98386 | 0.98386 | 0.0 | 83.20 Neigh | 0.032023 | 0.032023 | 0.032023 | 0.0 | 2.71 Comm | 0.02108 | 0.02108 | 0.02108 | 0.0 | 1.78 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00079799 | 0.00079799 | 0.00079799 | 0.0 | 0.07 Other | | 0.1447 | | | 12.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 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 : 1476439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1476439 -330.05543 -330.05543 -349.22579 29.723707 -46.67716 -1030.7239 -330.05543 0 1476500 -330.06319 -330.06319 -4.7195678 -7.9659294 0.90651722 -7.0992913 -330.06319 0 1476600 -330.06329 -330.06329 -1.2841608 5.7281504 4.1077909 -13.688424 -330.06329 0 1476700 -330.06329 -330.06329 0.60688528 -1.1483966 -0.40664146 3.3756939 -330.06329 0 1476800 -330.06329 -330.06329 -2.0269467 -1.6728406 -1.7705285 -2.637471 -330.06329 0 1476900 -330.06329 -330.06329 -0.054753831 -0.026516108 -0.050708099 -0.087037285 -330.06329 0 1477000 -330.06329 -330.06329 -0.0095896498 0.018340991 -0.02699349 -0.02011645 -330.06329 0 1477045 -330.06329 -330.06329 0.013810135 0.029710011 0.011077015 0.00064338001 -330.06329 0 Loop time of 0.612904 on 1 procs for 606 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 = -330.055432965 -330.063293647 -330.063293647 Force two-norm initial, final = 1.32531 7.16614e-05 Force max component initial, final = 1.27865 3.68366e-05 Final line search alpha, max atom move = 1 3.68366e-05 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4351 | 0.4351 | 0.4351 | 0.0 | 70.99 Neigh | 0.091051 | 0.091051 | 0.091051 | 0.0 | 14.86 Comm | 0.031546 | 0.031546 | 0.031546 | 0.0 | 5.15 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.00054431 | 0.00054431 | 0.00054431 | 0.0 | 0.09 Other | | 0.05454 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 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 : 1477045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1477045 -330.14069 -330.14069 -354.30613 22.541705 -43.994156 -1041.4659 -330.14069 0 1477100 -330.14901 -330.14901 10.079291 -0.47338913 -0.16297866 30.874239 -330.14901 0 1477200 -330.14923 -330.14923 -14.229311 -11.839825 -20.225781 -10.622328 -330.14923 0 1477300 -330.14923 -330.14923 -0.77814953 -0.65207602 1.0838082 -2.7661808 -330.14923 0 1477400 -330.14923 -330.14923 -0.11036078 0.10784928 0.11444146 -0.55337307 -330.14923 0 1477500 -330.14923 -330.14923 -0.015316261 -0.01903467 -0.010616132 -0.016297981 -330.14923 0 1477600 -330.14923 -330.14923 -0.0017505937 -0.00023639342 -0.0058015846 0.00078619701 -330.14923 0 1477664 -330.14923 -330.14923 -0.00051544191 -0.00043848247 -0.00061512763 -0.00049271564 -330.14923 0 Loop time of 0.694028 on 1 procs for 619 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 = -330.140687342 -330.149228861 -330.149228861 Force two-norm initial, final = 1.34103 1.30067e-06 Force max component initial, final = 1.29156 7.62628e-07 Final line search alpha, max atom move = 1 7.62628e-07 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58144 | 0.58144 | 0.58144 | 0.0 | 83.78 Neigh | 0.039755 | 0.039755 | 0.039755 | 0.0 | 5.73 Comm | 0.015913 | 0.015913 | 0.015913 | 0.0 | 2.29 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00058794 | 0.00058794 | 0.00058794 | 0.0 | 0.08 Other | | 0.0562 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 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 : 1477664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1477664 -330.22487 -330.22487 -350.0629 -8.3285692 -39.707232 -1002.1529 -330.22487 0 1477700 -330.23303 -330.23303 -0.94149704 -19.740174 31.116276 -14.200593 -330.23303 0 1477800 -330.23339 -330.23339 21.386021 22.483558 15.334003 26.340504 -330.23339 0 1477900 -330.2334 -330.2334 -0.74294271 -0.40752731 -0.79581109 -1.0254897 -330.2334 0 1478000 -330.2334 -330.2334 -0.80359654 -0.84667386 -0.46558069 -1.0985351 -330.2334 0 1478100 -330.2334 -330.2334 -0.20066248 -0.21470558 -0.23681744 -0.15046441 -330.2334 0 1478200 -330.2334 -330.2334 0.040994026 0.044378504 -0.0007183051 0.079321879 -330.2334 0 1478300 -330.2334 -330.2334 0.051334118 0.048281956 -0.093374832 0.19909523 -330.2334 0 1478400 -330.2334 -330.2334 0.021310405 0.024919583 0.014755094 0.024256537 -330.2334 0 1478500 -330.2334 -330.2334 -1.6304141e-05 -0.00068018754 -0.00030688979 0.00093816491 -330.2334 0 1478600 -330.2334 -330.2334 -5.4054217e-08 1.7977333e-06 -3.7912349e-06 1.8313389e-06 -330.2334 0 1478698 -330.2334 -330.2334 1.2621604e-08 1.0330216e-08 1.329802e-08 1.4236577e-08 -330.2334 0 Loop time of 0.993063 on 1 procs for 1034 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 = -330.224869863 -330.233397024 -330.233397024 Force two-norm initial, final = 1.29247 3.95337e-11 Force max component initial, final = 1.24243 1.76541e-11 Final line search alpha, max atom move = 1 1.76541e-11 Iterations, force evaluations = 1034 2068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87025 | 0.87025 | 0.87025 | 0.0 | 87.63 Neigh | 0.030569 | 0.030569 | 0.030569 | 0.0 | 3.08 Comm | 0.022745 | 0.022745 | 0.022745 | 0.0 | 2.29 Output | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.02 Modify | 0.00087428 | 0.00087428 | 0.00087428 | 0.0 | 0.09 Other | | 0.06844 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 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 : 1478698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1478698 -330.30139 -330.30139 -329.35147 -56.048106 -30.168169 -901.83815 -330.30139 0 1478700 -330.3019 -330.3019 -77.90331 -131.34872 -138.84156 36.480354 -330.3019 0 1478800 -330.3089 -330.3089 1.9455295 10.103683 2.7003323 -6.9674268 -330.3089 0 1478900 -330.30893 -330.30893 -0.30314939 -0.37778061 -0.87149594 0.33982839 -330.30893 0 1479000 -330.30893 -330.30893 -0.41563692 -0.28537864 0.91834034 -1.8798724 -330.30893 0 1479100 -330.30893 -330.30893 -0.032047038 -0.045831334 -0.032028648 -0.018281132 -330.30893 0 1479200 -330.30893 -330.30893 -0.010750676 -0.0045542826 -0.023204882 -0.004492863 -330.30893 0 1479300 -330.30893 -330.30893 0.0954135 0.070061807 0.1488366 0.067342096 -330.30893 0 1479368 -330.30893 -330.30893 -0.0023163323 -0.0058063977 -0.0010046776 -0.00013792176 -330.30893 0 Loop time of 0.810497 on 1 procs for 670 steps with 116 atoms 66.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.301386999 -330.308932357 -330.308932357 Force two-norm initial, final = 1.16679 1.68598e-05 Force max component initial, final = 1.11773 7.19281e-06 Final line search alpha, max atom move = 1 7.19281e-06 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61369 | 0.61369 | 0.61369 | 0.0 | 75.72 Neigh | 0.090924 | 0.090924 | 0.090924 | 0.0 | 11.22 Comm | 0.017772 | 0.017772 | 0.017772 | 0.0 | 2.19 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.02 Modify | 0.0006547 | 0.0006547 | 0.0006547 | 0.0 | 0.08 Other | | 0.08729 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 106 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1479368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1479368 -330.36284 -330.36284 -272.50934 -98.596304 -7.8509314 -711.08079 -330.36284 0 1479400 -330.36777 -330.36777 42.685613 19.413386 23.407463 85.235991 -330.36777 0 1479500 -330.36813 -330.36813 0.34184848 -4.3365779 -0.078315909 5.4404393 -330.36813 0 1479600 -330.36814 -330.36814 -0.35883754 -0.70731787 -0.3945579 0.025363159 -330.36814 0 1479700 -330.36814 -330.36814 -0.20198779 -0.33742292 -0.20407169 -0.064468752 -330.36814 0 1479800 -330.36814 -330.36814 -0.21417051 -0.20521202 -0.21451436 -0.22278514 -330.36814 0 1479900 -330.36814 -330.36814 5.0369441e-05 0.0009999514 -0.00065414989 -0.00019469319 -330.36814 0 1479978 -330.36814 -330.36814 0.00010290232 7.6945898e-05 3.2147271e-05 0.00019961379 -330.36814 0 Loop time of 0.552433 on 1 procs for 610 steps with 116 atoms 86.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.362842749 -330.368135252 -330.368135252 Force two-norm initial, final = 0.927519 3.61521e-07 Force max component initial, final = 0.881053 2.47375e-07 Final line search alpha, max atom move = 1 2.47375e-07 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44234 | 0.44234 | 0.44234 | 0.0 | 80.07 Neigh | 0.033464 | 0.033464 | 0.033464 | 0.0 | 6.06 Comm | 0.015572 | 0.015572 | 0.015572 | 0.0 | 2.82 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00061369 | 0.00061369 | 0.00061369 | 0.0 | 0.11 Other | | 0.06034 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 94 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1479978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1479978 -330.40198 -330.40198 -160.65588 -110.44728 31.614683 -403.13503 -330.40198 0 1480000 -330.40377 -330.40377 88.804343 114.62411 90.84058 60.948338 -330.40377 0 1480100 -330.40402 -330.40402 3.4635743 8.0646836 2.5913408 -0.26530157 -330.40402 0 1480200 -330.40403 -330.40403 3.9977631 6.1808415 4.8315219 0.98092602 -330.40403 0 1480300 -330.40404 -330.40404 -0.23174627 0.57165292 -0.74810293 -0.51878879 -330.40404 0 1480400 -330.40404 -330.40404 0.034894209 0.049670272 0.042204681 0.012807675 -330.40404 0 1480500 -330.40404 -330.40404 -0.00011884416 0.0097057112 -0.0078222859 -0.0022399578 -330.40404 0 1480600 -330.40404 -330.40404 -7.689556e-06 1.2221581e-06 -2.8402736e-06 -2.1450553e-05 -330.40404 0 1480629 -330.40404 -330.40404 4.2696205e-06 2.3537609e-08 -7.6765453e-07 1.3552978e-05 -330.40404 0 Loop time of 0.641221 on 1 procs for 651 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 = -330.401977709 -330.404037012 -330.404037012 Force two-norm initial, final = 0.542267 3.10212e-08 Force max component initial, final = 0.499373 1.67904e-08 Final line search alpha, max atom move = 1 1.67904e-08 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5011 | 0.5011 | 0.5011 | 0.0 | 78.15 Neigh | 0.067744 | 0.067744 | 0.067744 | 0.0 | 10.56 Comm | 0.015714 | 0.015714 | 0.015714 | 0.0 | 2.45 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00054884 | 0.00054884 | 0.00054884 | 0.0 | 0.09 Other | | 0.05599 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 1480629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1480629 -330.41397 -330.41397 4.1719335 -90.874631 91.642596 11.747836 -330.41397 0 1480700 -330.41416 -330.41416 -5.8841116 -4.5742626 -8.206044 -4.8720281 -330.41416 0 1480800 -330.41416 -330.41416 4.7547091 3.6147284 6.11857 4.5308287 -330.41416 0 1480900 -330.41416 -330.41416 -0.19219739 -0.70316231 -0.47884749 0.60541763 -330.41416 0 1481000 -330.41416 -330.41416 -0.41153558 -0.27473325 -0.46723609 -0.49263739 -330.41416 0 1481100 -330.41416 -330.41416 0.048105705 0.14064312 -0.10806196 0.11173596 -330.41416 0 1481200 -330.41416 -330.41416 0.052751523 0.052467586 0.078464167 0.027322817 -330.41416 0 1481300 -330.41416 -330.41416 0.089188403 0.079575413 0.11082236 0.077167436 -330.41416 0 1481400 -330.41416 -330.41416 0.0030719615 0.0015108601 0.00178909 0.0059159343 -330.41416 0 1481422 -330.41416 -330.41416 0.0014870299 0.00085598775 0.0012112839 0.0023938181 -330.41416 0 Loop time of 0.884921 on 1 procs for 793 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 = -330.413971872 -330.414164371 -330.414164371 Force two-norm initial, final = 0.168031 4.21429e-06 Force max component initial, final = 0.113501 2.96478e-06 Final line search alpha, max atom move = 1 2.96478e-06 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74655 | 0.74655 | 0.74655 | 0.0 | 84.36 Neigh | 0.010836 | 0.010836 | 0.010836 | 0.0 | 1.22 Comm | 0.048428 | 0.048428 | 0.048428 | 0.0 | 5.47 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.00072765 | 0.00072765 | 0.00072765 | 0.0 | 0.08 Other | | 0.0782 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 1481422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1481422 -330.39827 -330.39827 159.86059 -87.91777 156.84027 410.65928 -330.39827 0 1481500 -330.3997 -330.3997 -1.9944051 -2.1912886 -1.8073009 -1.9846256 -330.3997 0 1481600 -330.39971 -330.39971 -0.15213525 0.27749554 -0.0034396259 -0.73046166 -330.39971 0 1481700 -330.39971 -330.39971 -0.29081346 -0.01561385 -0.065455856 -0.79137066 -330.39971 0 1481800 -330.39971 -330.39971 0.0044693486 0.0076325424 0.0048624221 0.00091308142 -330.39971 0 1481818 -330.39971 -330.39971 -0.0029780389 -0.0030642268 -0.0028031322 -0.0030667577 -330.39971 0 Loop time of 0.727461 on 1 procs for 396 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 = -330.39827193 -330.399709801 -330.399709801 Force two-norm initial, final = 0.575448 7.54986e-06 Force max component initial, final = 0.50861 3.79784e-06 Final line search alpha, max atom move = 1 3.79784e-06 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56726 | 0.56726 | 0.56726 | 0.0 | 77.98 Neigh | 0.083313 | 0.083313 | 0.083313 | 0.0 | 11.45 Comm | 0.012001 | 0.012001 | 0.012001 | 0.0 | 1.65 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.01 Modify | 0.00046396 | 0.00046396 | 0.00046396 | 0.0 | 0.06 Other | | 0.06434 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14790 ave 14790 max 14790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14790 Ave neighs/atom = 127.5 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 : 1481818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1481818 -330.36251 -330.36251 232.52414 -113.79081 186.5084 624.85483 -330.36251 0 1481900 -330.36552 -330.36552 2.4857215 -0.60615208 3.4363016 4.6270149 -330.36552 0 1482000 -330.36555 -330.36555 -0.7460688 -1.9139643 -0.39778729 0.073545137 -330.36555 0 1482100 -330.36555 -330.36555 -0.86594499 -0.70102644 -1.2282285 -0.66858005 -330.36555 0 1482200 -330.36555 -330.36555 -0.053617651 -0.060707248 -0.1111993 0.011053595 -330.36555 0 1482300 -330.36555 -330.36555 0.19524484 0.21681858 0.15126517 0.21765079 -330.36555 0 1482400 -330.36555 -330.36555 -0.0018344929 0.0084248799 -0.040697071 0.026768713 -330.36555 0 1482500 -330.36555 -330.36555 -0.0018144442 -0.00060318799 -0.0026555216 -0.0021846229 -330.36555 0 1482600 -330.36555 -330.36555 4.9660854e-06 6.7812468e-06 3.7646347e-06 4.3523748e-06 -330.36555 0 1482700 -330.36555 -330.36555 -8.0541759e-08 -1.3981618e-07 -3.1364425e-08 -7.0444676e-08 -330.36555 0 1482729 -330.36555 -330.36555 2.3101758e-08 8.0402457e-08 -1.9702324e-08 8.6051412e-09 -330.36555 0 Loop time of 0.897474 on 1 procs for 911 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 = -330.362511544 -330.365546318 -330.365546318 Force two-norm initial, final = 0.851161 1.07311e-10 Force max component initial, final = 0.773985 9.96362e-11 Final line search alpha, max atom move = 1 9.96362e-11 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75904 | 0.75904 | 0.75904 | 0.0 | 84.58 Neigh | 0.016202 | 0.016202 | 0.016202 | 0.0 | 1.81 Comm | 0.024331 | 0.024331 | 0.024331 | 0.0 | 2.71 Output | 0.00024629 | 0.00024629 | 0.00024629 | 0.0 | 0.03 Modify | 0.0010114 | 0.0010114 | 0.0010114 | 0.0 | 0.11 Other | | 0.09664 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 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 : 1482729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1482729 -330.31493 -330.31493 257.46741 -136.41619 190.98001 717.83842 -330.31493 0 1482800 -330.31873 -330.31873 9.1747737 8.1371267 8.6960909 10.691103 -330.31873 0 1482900 -330.31876 -330.31876 -0.35500078 -2.2649215 0.6719803 0.52793889 -330.31876 0 1483000 -330.31877 -330.31877 0.91419978 1.6698094 0.41210973 0.66068022 -330.31877 0 1483100 -330.31877 -330.31877 0.55773752 -0.36396439 0.37245616 1.6647208 -330.31877 0 1483200 -330.31877 -330.31877 0.063472565 0.27858659 0.024541836 -0.11271073 -330.31877 0 1483300 -330.31877 -330.31877 0.053276045 0.011329896 0.066177209 0.082321029 -330.31877 0 1483335 -330.31877 -330.31877 -0.030072686 0.0064945942 -0.10433097 0.0076183207 -330.31877 0 Loop time of 0.686259 on 1 procs for 606 steps with 116 atoms 81.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.314934543 -330.318765891 -330.318765891 Force two-norm initial, final = 0.971509 0.000142534 Force max component initial, final = 0.8893 0.000129258 Final line search alpha, max atom move = 1 0.000129258 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53749 | 0.53749 | 0.53749 | 0.0 | 78.32 Neigh | 0.073914 | 0.073914 | 0.073914 | 0.0 | 10.77 Comm | 0.018016 | 0.018016 | 0.018016 | 0.0 | 2.63 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00068021 | 0.00068021 | 0.00068021 | 0.0 | 0.10 Other | | 0.05601 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 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 : 1483335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1483335 -330.36337 -330.36337 -191.86052 -38.543667 2.6679329 -539.70582 -330.36337 0 1483400 -330.36583 -330.36583 8.8300092 4.5180331 10.225846 11.746149 -330.36583 0 1483500 -330.36588 -330.36588 -0.13045521 -0.4148686 -0.54619541 0.56969839 -330.36588 0 1483600 -330.36588 -330.36588 -2.4197248 -2.3033462 -2.5214635 -2.4343646 -330.36588 0 1483700 -330.36588 -330.36588 0.45442206 0.37002875 0.31102043 0.68221701 -330.36588 0 1483800 -330.36588 -330.36588 -0.086529733 -0.085881232 -0.073939773 -0.099768194 -330.36588 0 1483900 -330.36588 -330.36588 -0.00061979832 0.011144328 0.076510695 -0.089514418 -330.36588 0 1484000 -330.36588 -330.36588 0.0036099549 0.0019677858 0.0069635142 0.0018985647 -330.36588 0 1484100 -330.36588 -330.36588 -0.00073205836 0.0024013027 0.0068192193 -0.011416697 -330.36588 0 1484200 -330.36588 -330.36588 -1.9141647e-06 -1.1601056e-07 -5.56374e-06 -6.2743687e-08 -330.36588 0 1484281 -330.36588 -330.36588 -1.1039619e-08 -1.9976455e-08 -1.5069783e-08 1.9273818e-09 -330.36588 0 Loop time of 0.967456 on 1 procs for 946 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 = -330.363369347 -330.365878309 -330.365878309 Force two-norm initial, final = 0.698894 3.11934e-11 Force max component initial, final = 0.668733 2.4748e-11 Final line search alpha, max atom move = 1 2.4748e-11 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78615 | 0.78615 | 0.78615 | 0.0 | 81.26 Neigh | 0.047259 | 0.047259 | 0.047259 | 0.0 | 4.88 Comm | 0.027428 | 0.027428 | 0.027428 | 0.0 | 2.84 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.02 Modify | 0.0010765 | 0.0010765 | 0.0010765 | 0.0 | 0.11 Other | | 0.1053 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 1484281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1484281 -330.31382 -330.31382 240.09103 -157.28989 202.25074 675.31225 -330.31382 0 1484300 -330.31696 -330.31696 -10.773338 -11.103721 -23.024986 1.8086936 -330.31696 0 1484400 -330.31722 -330.31722 -8.8351222 -15.14403 -17.364032 6.002695 -330.31722 0 1484500 -330.31722 -330.31722 0.24871551 -0.55897678 0.3443524 0.96077091 -330.31722 0 1484600 -330.31722 -330.31722 0.09268704 -0.077675336 0.1238847 0.23185175 -330.31722 0 1484700 -330.31722 -330.31722 0.22435246 0.20686453 0.20588389 0.26030896 -330.31722 0 1484800 -330.31722 -330.31722 -0.00010108973 -0.00046063953 -0.00025594987 0.00041332021 -330.31722 0 1484900 -330.31722 -330.31722 -2.7263018e-05 -4.090513e-05 -1.0463932e-05 -3.0419992e-05 -330.31722 0 1484931 -330.31722 -330.31722 5.5749007e-08 4.3555948e-07 -3.4819378e-08 -2.3349308e-07 -330.31722 0 Loop time of 1.00718 on 1 procs for 650 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 = -330.313816791 -330.317222899 -330.317222899 Force two-norm initial, final = 0.92825 1.0429e-09 Force max component initial, final = 0.836639 5.39852e-10 Final line search alpha, max atom move = 1 5.39852e-10 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85178 | 0.85178 | 0.85178 | 0.0 | 84.57 Neigh | 0.024731 | 0.024731 | 0.024731 | 0.0 | 2.46 Comm | 0.018348 | 0.018348 | 0.018348 | 0.0 | 1.82 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.01 Modify | 0.00076556 | 0.00076556 | 0.00076556 | 0.0 | 0.08 Other | | 0.1114 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14788 ave 14788 max 14788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14788 Ave neighs/atom = 127.483 Neighbor list builds = 56 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1484931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1484931 -330.26358 -330.26358 228.81327 -145.11671 181.33813 650.2184 -330.26358 0 1485000 -330.26663 -330.26663 19.325643 30.036165 -1.6013864 29.542151 -330.26663 0 1485100 -330.26665 -330.26665 0.42868011 0.39805729 0.36945591 0.51852713 -330.26665 0 1485200 -330.26665 -330.26665 0.047945677 -0.0020287434 0.0027600912 0.14310568 -330.26665 0 1485300 -330.26665 -330.26665 -0.013119648 -0.014579344 -0.010872853 -0.013906748 -330.26665 0 1485358 -330.26665 -330.26665 -0.00029625452 -0.00064776426 0.0039091958 -0.0041501951 -330.26665 0 Loop time of 0.400293 on 1 procs for 427 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 = -330.263578022 -330.266652813 -330.266652813 Force two-norm initial, final = 0.887454 9.01274e-06 Force max component initial, final = 0.805678 5.14169e-06 Final line search alpha, max atom move = 1 5.14169e-06 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3277 | 0.3277 | 0.3277 | 0.0 | 81.87 Neigh | 0.021596 | 0.021596 | 0.021596 | 0.0 | 5.40 Comm | 0.012457 | 0.012457 | 0.012457 | 0.0 | 3.11 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.00047803 | 0.00047803 | 0.00047803 | 0.0 | 0.12 Other | | 0.03798 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 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 : 1485358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1485358 -330.21649 -330.21649 209.1314 -111.21323 155.41965 583.18777 -330.21649 0 1485400 -330.21886 -330.21886 -5.2491646 -14.119077 9.994765 -11.623182 -330.21886 0 1485500 -330.21892 -330.21892 -0.031980568 -4.1483693 3.0032762 1.0491514 -330.21892 0 1485600 -330.21893 -330.21893 -0.28759867 -0.37607981 -0.070152785 -0.4165634 -330.21893 0 1485700 -330.21893 -330.21893 -0.34581996 -0.15147546 -0.86181311 -0.024171304 -330.21893 0 1485800 -330.21893 -330.21893 0.10862848 0.10464538 0.12010885 0.10113121 -330.21893 0 1485900 -330.21893 -330.21893 0.10625064 0.11521443 0.11821761 0.085319874 -330.21893 0 1486000 -330.21893 -330.21893 0.0032929845 -0.012079607 0.0026610452 0.019297515 -330.21893 0 1486100 -330.21893 -330.21893 3.4071801e-05 0.0010517518 -0.00023096624 -0.00071857018 -330.21893 0 1486157 -330.21893 -330.21893 -1.0893988e-05 0.00023681217 -0.00027092217 1.4280301e-06 -330.21893 0 Loop time of 0.755995 on 1 procs for 799 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 = -330.216493103 -330.218925312 -330.218925312 Force two-norm initial, final = 0.789069 4.63109e-07 Force max component initial, final = 0.722733 3.35777e-07 Final line search alpha, max atom move = 1 3.35777e-07 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60716 | 0.60716 | 0.60716 | 0.0 | 80.31 Neigh | 0.046854 | 0.046854 | 0.046854 | 0.0 | 6.20 Comm | 0.023711 | 0.023711 | 0.023711 | 0.0 | 3.14 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00093317 | 0.00093317 | 0.00093317 | 0.0 | 0.12 Other | | 0.07718 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 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 : 1486157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1486157 -330.17603 -330.17603 182.59444 -64.360772 125.86324 486.28085 -330.17603 0 1486200 -330.17766 -330.17766 2.8924075 0.72583399 2.7860392 5.1653494 -330.17766 0 1486300 -330.17771 -330.17771 0.73199196 0.73535562 3.12659 -1.6659697 -330.17771 0 1486400 -330.17771 -330.17771 -0.22412752 -0.32800561 0.0076610815 -0.35203804 -330.17771 0 1486500 -330.17771 -330.17771 -0.24068894 -0.21080943 -0.67404405 0.16278665 -330.17771 0 1486600 -330.17771 -330.17771 0.0001549248 0.0041118385 -0.0054537956 0.0018067315 -330.17771 0 1486678 -330.17771 -330.17771 0.00054379242 -0.00035811851 0.0010829889 0.00090650689 -330.17771 0 Loop time of 0.812643 on 1 procs for 521 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 = -330.176033587 -330.177713383 -330.177713383 Force two-norm initial, final = 0.65151 1.81203e-06 Force max component initial, final = 0.602727 1.34246e-06 Final line search alpha, max atom move = 1 1.34246e-06 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67497 | 0.67497 | 0.67497 | 0.0 | 83.06 Neigh | 0.059351 | 0.059351 | 0.059351 | 0.0 | 7.30 Comm | 0.015369 | 0.015369 | 0.015369 | 0.0 | 1.89 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.00060415 | 0.00060415 | 0.00060415 | 0.0 | 0.07 Other | | 0.06225 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 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 : 1486678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1486678 -330.1446 -330.1446 145.97446 -21.595575 92.175069 367.34388 -330.1446 0 1486700 -330.1455 -330.1455 8.3311337 17.397854 35.857919 -28.262371 -330.1455 0 1486800 -330.14556 -330.14556 -1.9121793 -3.5949915 -1.7263112 -0.41523519 -330.14556 0 1486900 -330.14556 -330.14556 1.3835458 1.8709385 1.4604309 0.81926797 -330.14556 0 1487000 -330.14556 -330.14556 -0.24138363 -0.88233748 0.25912054 -0.10093395 -330.14556 0 1487100 -330.14556 -330.14556 0.030049378 0.20592479 0.049035474 -0.16481213 -330.14556 0 1487200 -330.14556 -330.14556 0.0059925711 0.00059825329 0.0075681976 0.0098112624 -330.14556 0 1487297 -330.14556 -330.14556 -0.0036151841 -0.0059039892 -0.0031796994 -0.0017618638 -330.14556 0 Loop time of 0.838134 on 1 procs for 619 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 = -330.144597454 -330.145560266 -330.145560266 Force two-norm initial, final = 0.488357 1.1683e-05 Force max component initial, final = 0.45537 7.31992e-06 Final line search alpha, max atom move = 1 7.31992e-06 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66891 | 0.66891 | 0.66891 | 0.0 | 79.81 Neigh | 0.022318 | 0.022318 | 0.022318 | 0.0 | 2.66 Comm | 0.0337 | 0.0337 | 0.0337 | 0.0 | 4.02 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.02 Modify | 0.00072598 | 0.00072598 | 0.00072598 | 0.0 | 0.09 Other | | 0.1123 | | | 13.40 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: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 Neighbor list builds = 51 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1487297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1487297 -330.12363 -330.12363 97.89263 4.716462 55.760011 233.20142 -330.12363 0 1487300 -330.12368 -330.12368 128.87058 118.07086 102.31853 166.22236 -330.12368 0 1487400 -330.12403 -330.12403 0.32068339 0.64820658 -0.016226198 0.3300698 -330.12403 0 1487500 -330.12403 -330.12403 0.089139773 -0.33344928 0.25053404 0.35033456 -330.12403 0 1487600 -330.12403 -330.12403 0.44897293 0.38563342 0.52561118 0.43567419 -330.12403 0 1487700 -330.12403 -330.12403 -0.15197697 0.28262313 0.17719638 -0.91575041 -330.12403 0 1487800 -330.12403 -330.12403 -0.0016531253 -0.0027999713 -0.0021462603 -1.3144426e-05 -330.12403 0 1487900 -330.12403 -330.12403 -0.00015059097 0.00013814193 0.00058254932 -0.0011724642 -330.12403 0 1488000 -330.12403 -330.12403 -1.3848164e-07 -6.338241e-08 -1.744802e-06 1.3927395e-06 -330.12403 0 1488100 -330.12403 -330.12403 7.120758e-08 1.0932821e-07 6.7430691e-08 3.6863838e-08 -330.12403 0 1488114 -330.12403 -330.12403 4.410491e-09 2.5961439e-09 3.2680807e-09 7.3672483e-09 -330.12403 0 Loop time of 0.895999 on 1 procs for 817 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 = -330.123631713 -330.124028542 -330.124028542 Force two-norm initial, final = 0.308979 1.24325e-11 Force max component initial, final = 0.289116 9.13355e-12 Final line search alpha, max atom move = 1 9.13355e-12 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79196 | 0.79196 | 0.79196 | 0.0 | 88.39 Neigh | 0.024358 | 0.024358 | 0.024358 | 0.0 | 2.72 Comm | 0.019487 | 0.019487 | 0.019487 | 0.0 | 2.17 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.02 Modify | 0.00077391 | 0.00077391 | 0.00077391 | 0.0 | 0.09 Other | | 0.05924 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14729 ave 14729 max 14729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14729 Ave neighs/atom = 126.974 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 : 1488114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1488114 -330.11392 -330.11392 37.933181 5.8527328 18.886378 89.060433 -330.11392 0 1488200 -330.11399 -330.11399 0.65091218 0.93789852 0.017644657 0.99719335 -330.11399 0 1488300 -330.11399 -330.11399 0.62411754 0.05893627 0.80293726 1.0104791 -330.11399 0 1488400 -330.11399 -330.11399 0.24833962 -0.27404549 0.7185961 0.30046825 -330.11399 0 1488500 -330.11399 -330.11399 0.01745177 0.012608487 0.0063102052 0.033436617 -330.11399 0 1488599 -330.11399 -330.11399 -0.0077270119 -0.009826989 -0.006099848 -0.0072541987 -330.11399 0 Loop time of 0.536725 on 1 procs for 485 steps with 116 atoms 67.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.113921168 -330.113989011 -330.113989011 Force two-norm initial, final = 0.118253 1.69666e-05 Force max component initial, final = 0.110423 1.21845e-05 Final line search alpha, max atom move = 1 1.21845e-05 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45311 | 0.45311 | 0.45311 | 0.0 | 84.42 Neigh | 0.0087812 | 0.0087812 | 0.0087812 | 0.0 | 1.64 Comm | 0.010876 | 0.010876 | 0.010876 | 0.0 | 2.03 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.01 Modify | 0.00045657 | 0.00045657 | 0.00045657 | 0.0 | 0.09 Other | | 0.06344 | | | 11.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 1488599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1488599 -330.11572 -330.11572 -29.04479 -11.20873 -17.536309 -58.389332 -330.11572 0 1488600 -330.11572 -330.11572 11.670097 21.790433 17.996144 -4.7762858 -330.11572 0 1488700 -330.11576 -330.11576 0.2865027 0.25269526 0.32677033 0.28004249 -330.11576 0 1488800 -330.11576 -330.11576 0.15051917 0.061284408 0.24412183 0.14615127 -330.11576 0 1488900 -330.11576 -330.11576 0.25204791 0.0076405873 0.39037518 0.35812796 -330.11576 0 1488974 -330.11576 -330.11576 0.068749057 0.1058804 0.04476768 0.055599095 -330.11576 0 Loop time of 0.557906 on 1 procs for 375 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 = -330.115719893 -330.115757942 -330.115757942 Force two-norm initial, final = 0.0811255 0.000174272 Force max component initial, final = 0.0723972 0.000131279 Final line search alpha, max atom move = 1 0.000131279 Iterations, force evaluations = 375 750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48498 | 0.48498 | 0.48498 | 0.0 | 86.93 Neigh | 0.0086544 | 0.0086544 | 0.0086544 | 0.0 | 1.55 Comm | 0.020887 | 0.020887 | 0.020887 | 0.0 | 3.74 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00037003 | 0.00037003 | 0.00037003 | 0.0 | 0.07 Other | | 0.04293 | | | 7.70 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: 14726 ave 14726 max 14726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14726 Ave neighs/atom = 126.948 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 : 1488974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1488974 -330.12889 -330.12889 -89.238032 -16.137999 -52.819541 -198.75655 -330.12889 0 1489000 -330.12918 -330.12918 -7.7540327 -2.6278084 -9.9472941 -10.686996 -330.12918 0 1489100 -330.1292 -330.1292 3.5451339 5.6178292 2.2016618 2.8159107 -330.1292 0 1489200 -330.1292 -330.1292 -0.31877942 0.30431771 -0.53920263 -0.72145333 -330.1292 0 1489300 -330.1292 -330.1292 0.19139935 0.13058043 0.096326342 0.34729128 -330.1292 0 1489400 -330.1292 -330.1292 -0.020771878 -0.02849701 0.018945894 -0.052764518 -330.1292 0 1489500 -330.1292 -330.1292 -0.00023210958 0.00022801347 -0.001283797 0.00035945473 -330.1292 0 1489600 -330.1292 -330.1292 2.1042933e-05 1.5009656e-05 2.5049936e-05 2.3069207e-05 -330.1292 0 1489700 -330.1292 -330.1292 1.1482099e-06 1.069855e-06 1.1956096e-06 1.1791652e-06 -330.1292 0 1489712 -330.1292 -330.1292 2.5633304e-06 8.9982906e-07 4.5431848e-06 2.2469773e-06 -330.1292 0 Loop time of 1.18297 on 1 procs for 738 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 = -330.128887329 -330.129198065 -330.129198065 Force two-norm initial, final = 0.265958 6.39554e-09 Force max component initial, final = 0.246433 5.63252e-09 Final line search alpha, max atom move = 1 5.63252e-09 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0322 | 1.0322 | 1.0322 | 0.0 | 87.26 Neigh | 0.045405 | 0.045405 | 0.045405 | 0.0 | 3.84 Comm | 0.033537 | 0.033537 | 0.033537 | 0.0 | 2.83 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.01 Modify | 0.00077057 | 0.00077057 | 0.00077057 | 0.0 | 0.07 Other | | 0.07089 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 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 : 1489712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1489712 -330.15287 -330.15287 -137.14554 2.6205813 -86.653047 -327.40415 -330.15287 0 1489800 -330.1537 -330.1537 -0.20376721 -0.33995495 -0.31363642 0.042289726 -330.1537 0 1489900 -330.1537 -330.1537 -0.087422246 -0.43972073 0.23024663 -0.052792638 -330.1537 0 1490000 -330.1537 -330.1537 0.15508126 0.21152542 0.10829215 0.14542622 -330.1537 0 1490100 -330.1537 -330.1537 -0.0016801845 -0.0059313177 0.0012023843 -0.00031162011 -330.1537 0 1490200 -330.1537 -330.1537 -0.00064921153 0.00019424114 -0.001546165 -0.00059571075 -330.1537 0 1490300 -330.1537 -330.1537 -2.5592873e-05 -7.4884024e-07 -1.148169e-05 -6.4548089e-05 -330.1537 0 1490400 -330.1537 -330.1537 -1.5238073e-07 -4.7746297e-07 1.3579296e-07 -1.1547219e-07 -330.1537 0 1490500 -330.1537 -330.1537 -5.749089e-09 -2.1004129e-07 1.5975127e-07 3.3042757e-08 -330.1537 0 1490600 -330.1537 -330.1537 4.9565873e-09 1.1415178e-09 7.931095e-09 5.7971492e-09 -330.1537 0 1490625 -330.1537 -330.1537 -4.3203553e-09 -3.7329988e-09 -3.8420104e-09 -5.3860566e-09 -330.1537 0 Loop time of 0.874433 on 1 procs for 913 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 = -330.152872967 -330.153701793 -330.153701793 Force two-norm initial, final = 0.436041 9.86017e-12 Force max component initial, final = 0.405909 6.67771e-12 Final line search alpha, max atom move = 1 6.67771e-12 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73617 | 0.73617 | 0.73617 | 0.0 | 84.19 Neigh | 0.023421 | 0.023421 | 0.023421 | 0.0 | 2.68 Comm | 0.036147 | 0.036147 | 0.036147 | 0.0 | 4.13 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.02 Modify | 0.00098062 | 0.00098062 | 0.00098062 | 0.0 | 0.11 Other | | 0.07753 | | | 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: 14722 ave 14722 max 14722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14722 Ave neighs/atom = 126.914 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 : 1490625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1490625 -330.1866 -330.1866 -174.17445 37.605741 -117.36034 -442.76877 -330.1866 0 1490700 -330.1881 -330.1881 -1.3618381 -5.3382023 2.6410806 -1.3883924 -330.1881 0 1490800 -330.18812 -330.18812 -0.18385676 -1.1345954 -0.55385334 1.1368784 -330.18812 0 1490900 -330.18812 -330.18812 -0.77455233 -1.2898572 -0.64046526 -0.39333453 -330.18812 0 1491000 -330.18812 -330.18812 0.083706747 0.11155602 0.07642368 0.063140537 -330.18812 0 1491100 -330.18812 -330.18812 -0.0016811345 -0.0019010006 -0.0027502357 -0.00039216735 -330.18812 0 1491109 -330.18812 -330.18812 8.7884157e-05 4.1272753e-05 0.00013316663 8.9213089e-05 -330.18812 0 Loop time of 0.49182 on 1 procs for 484 steps with 116 atoms 83.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.1866016 -330.188122658 -330.188122658 Force two-norm initial, final = 0.590934 2.87492e-07 Force max component initial, final = 0.548873 1.65058e-07 Final line search alpha, max atom move = 1 1.65058e-07 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41538 | 0.41538 | 0.41538 | 0.0 | 84.46 Neigh | 0.024136 | 0.024136 | 0.024136 | 0.0 | 4.91 Comm | 0.012873 | 0.012873 | 0.012873 | 0.0 | 2.62 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.02 Modify | 0.00052977 | 0.00052977 | 0.00052977 | 0.0 | 0.11 Other | | 0.03879 | | | 7.89 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: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 127.017 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 : 1491109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1491109 -330.22825 -330.22825 -201.97409 78.712024 -143.73138 -540.90291 -330.22825 0 1491200 -330.23053 -330.23053 3.6443229 -4.578281 14.081778 1.4294719 -330.23053 0 1491300 -330.23054 -330.23054 0.048628253 0.051411861 0.24664327 -0.15217037 -330.23054 0 1491400 -330.23054 -330.23054 -0.041669049 -0.037060621 -0.030487512 -0.057459013 -330.23054 0 1491500 -330.23054 -330.23054 -4.3024441e-05 -0.00025874674 -0.0024831889 0.0026128623 -330.23054 0 1491598 -330.23054 -330.23054 -1.1261142e-08 -9.2594669e-08 3.9243832e-08 1.9567413e-08 -330.23054 0 Loop time of 0.405374 on 1 procs for 489 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.228246015 -330.230539089 -330.230539089 Force two-norm initial, final = 0.725628 1.44868e-10 Force max component initial, final = 0.670427 1.14731e-10 Final line search alpha, max atom move = 1 1.14731e-10 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32707 | 0.32707 | 0.32707 | 0.0 | 80.68 Neigh | 0.024895 | 0.024895 | 0.024895 | 0.0 | 6.14 Comm | 0.013664 | 0.013664 | 0.013664 | 0.0 | 3.37 Output | 7.9393e-05 | 7.9393e-05 | 7.9393e-05 | 0.0 | 0.02 Modify | 0.00048208 | 0.00048208 | 0.00048208 | 0.0 | 0.12 Other | | 0.03918 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 63 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 : 1491598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1491598 -330.275 -330.275 -222.6138 112.28707 -166.69105 -613.43742 -330.275 0 1491600 -330.27527 -330.27527 -49.673408 -80.335092 -86.874393 18.18926 -330.27527 0 1491700 -330.27798 -330.27798 -1.3716286 -1.7133851 -1.2438266 -1.1576741 -330.27798 0 1491800 -330.27801 -330.27801 1.5869711 1.1487391 2.2712086 1.3409655 -330.27801 0 1491900 -330.27801 -330.27801 -1.5872119 -1.4889935 -1.318084 -1.9545583 -330.27801 0 1492000 -330.27801 -330.27801 -0.58430175 -0.45713576 -0.48401951 -0.81174999 -330.27801 0 1492100 -330.27801 -330.27801 -0.0058872204 -0.0010640323 -0.0043651437 -0.012232485 -330.27801 0 1492200 -330.27801 -330.27801 -0.015800202 -0.016540679 -0.0096450579 -0.02121487 -330.27801 0 1492287 -330.27801 -330.27801 0.0025783457 0.0043480607 -0.0024752828 0.0058622593 -330.27801 0 Loop time of 0.776713 on 1 procs for 689 steps with 116 atoms 72.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.275003202 -330.278008143 -330.278008143 Force two-norm initial, final = 0.827754 1.00671e-05 Force max component initial, final = 0.760205 7.26594e-06 Final line search alpha, max atom move = 1 7.26594e-06 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62523 | 0.62523 | 0.62523 | 0.0 | 80.50 Neigh | 0.042959 | 0.042959 | 0.042959 | 0.0 | 5.53 Comm | 0.044295 | 0.044295 | 0.044295 | 0.0 | 5.70 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.02 Modify | 0.0097535 | 0.0097535 | 0.0097535 | 0.0 | 1.26 Other | | 0.05434 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 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 : 1492287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1492287 -330.32298 -330.32298 -233.31431 130.63595 -186.22229 -644.35658 -330.32298 0 1492300 -330.32587 -330.32587 136.29973 239.7822 98.165167 70.951817 -330.32587 0 1492400 -330.3264 -330.3264 -1.6701381 -3.7356023 7.7347943 -9.0096062 -330.3264 0 1492500 -330.32641 -330.32641 0.82750639 1.4133819 0.36305468 0.70608263 -330.32641 0 1492600 -330.32641 -330.32641 0.76941272 1.4968001 0.52242726 0.28901083 -330.32641 0 1492700 -330.32641 -330.32641 -0.013835564 -0.03564345 0.023003919 -0.02886716 -330.32641 0 1492800 -330.32641 -330.32641 -0.042149157 -0.035421988 -0.0044650788 -0.086560405 -330.32641 0 1492813 -330.32641 -330.32641 -0.00027140858 0.0042587435 -0.0080184103 0.0029454411 -330.32641 0 Loop time of 0.443684 on 1 procs for 526 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 = -330.322979177 -330.326409621 -330.326409621 Force two-norm initial, final = 0.875629 1.35647e-05 Force max component initial, final = 0.798376 9.93411e-06 Final line search alpha, max atom move = 1 9.93411e-06 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35323 | 0.35323 | 0.35323 | 0.0 | 79.61 Neigh | 0.034859 | 0.034859 | 0.034859 | 0.0 | 7.86 Comm | 0.014095 | 0.014095 | 0.014095 | 0.0 | 3.18 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.03 Modify | 0.00052094 | 0.00052094 | 0.00052094 | 0.0 | 0.12 Other | | 0.04087 | | | 9.21 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: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 Neighbor list builds = 88 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1492813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1492813 -330.3668 -330.3668 -225.01123 136.28237 -198.88664 -612.42941 -330.3668 0 1492900 -330.37002 -330.37002 -1.1047107 -0.57494117 -2.1383285 -0.60086242 -330.37002 0 1493000 -330.37008 -330.37008 -0.80825223 -0.90054304 -0.39826414 -1.1259495 -330.37008 0 1493100 -330.37008 -330.37008 -0.39332937 -0.45322918 -0.64571803 -0.081040894 -330.37008 0 1493200 -330.37008 -330.37008 -0.037815529 -0.084575481 -0.44766509 0.41879398 -330.37008 0 1493300 -330.37008 -330.37008 -0.013404981 -0.019119485 -0.02214453 0.0010490713 -330.37008 0 1493400 -330.37008 -330.37008 -0.011150329 -0.019496686 0.010270207 -0.024224509 -330.37008 0 1493446 -330.37008 -330.37008 -0.018678038 -0.055981787 0.0041563117 -0.0042086375 -330.37008 0 Loop time of 0.533191 on 1 procs for 633 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 = -330.366800679 -330.370084783 -330.370084783 Force two-norm initial, final = 0.843142 7.39542e-05 Force max component initial, final = 0.758672 6.9315e-05 Final line search alpha, max atom move = 1 6.9315e-05 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43042 | 0.43042 | 0.43042 | 0.0 | 80.73 Neigh | 0.034946 | 0.034946 | 0.034946 | 0.0 | 6.55 Comm | 0.017065 | 0.017065 | 0.017065 | 0.0 | 3.20 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00067282 | 0.00067282 | 0.00067282 | 0.0 | 0.13 Other | | 0.04997 | | | 9.37 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: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 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 : 1493446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1493446 -330.39934 -330.39934 -186.31859 134.12181 -198.31119 -494.76638 -330.39934 0 1493500 -330.40162 -330.40162 -17.084173 -33.578606 -29.203007 11.529092 -330.40162 0 1493600 -330.40171 -330.40171 2.8624216 1.3605346 4.8201683 2.4065619 -330.40171 0 1493700 -330.40171 -330.40171 -0.019838155 -0.022393306 -0.044561832 0.0074406728 -330.40171 0 1493800 -330.40171 -330.40171 -0.027498888 -0.036502514 -0.026203183 -0.019790967 -330.40171 0 1493900 -330.40171 -330.40171 0.036632925 0.037130069 0.031727746 0.04104096 -330.40171 0 1494000 -330.40171 -330.40171 -0.00033660224 -0.00042555763 -0.00026659611 -0.00031765299 -330.40171 0 1494100 -330.40171 -330.40171 5.8283525e-07 3.7105109e-07 8.9397599e-06 -7.5623053e-06 -330.40171 0 1494116 -330.40171 -330.40171 9.6221143e-07 9.6573311e-07 1.268323e-06 6.5257816e-07 -330.40171 0 Loop time of 1.01574 on 1 procs for 670 steps with 116 atoms 53.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.399338636 -330.401709304 -330.401709304 Force two-norm initial, final = 0.703635 3.0952e-09 Force max component initial, final = 0.612799 1.57091e-09 Final line search alpha, max atom move = 1 1.57091e-09 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.847 | 0.847 | 0.847 | 0.0 | 83.39 Neigh | 0.047922 | 0.047922 | 0.047922 | 0.0 | 4.72 Comm | 0.017428 | 0.017428 | 0.017428 | 0.0 | 1.72 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00065351 | 0.00065351 | 0.00065351 | 0.0 | 0.06 Other | | 0.1026 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 Neighbor list builds = 91 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1494116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1494116 -330.41248 -330.41248 -101.12203 132.20886 -175.49143 -260.08354 -330.41248 0 1494200 -330.41334 -330.41334 3.607974 -1.9571081 5.5018084 7.2792218 -330.41334 0 1494300 -330.41335 -330.41335 0.1040479 -0.0051375179 -0.36978648 0.68706769 -330.41335 0 1494400 -330.41335 -330.41335 0.35159122 0.48362033 0.35172762 0.21942571 -330.41335 0 1494500 -330.41335 -330.41335 -0.0088982501 -0.017605091 0.0059633972 -0.015053056 -330.41335 0 1494600 -330.41335 -330.41335 0.0014214837 0.0062451787 -0.01890424 0.016923513 -330.41335 0 1494700 -330.41335 -330.41335 -7.0388133e-05 -0.00060504298 -1.3076857e-05 0.00040695544 -330.41335 0 1494800 -330.41335 -330.41335 4.8341091e-05 6.2813226e-05 3.1304934e-05 5.0905112e-05 -330.41335 0 1494900 -330.41335 -330.41335 -2.5597439e-08 -3.4592468e-08 -3.8065255e-08 -4.1345944e-09 -330.41335 0 1494963 -330.41335 -330.41335 2.0753709e-10 -1.4762564e-09 -1.4286016e-09 3.5274693e-09 -330.41335 0 Loop time of 1.443 on 1 procs for 847 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.412484586 -330.413350886 -330.413350886 Force two-norm initial, final = 0.433933 5.32107e-12 Force max component initial, final = 0.322078 4.36867e-12 Final line search alpha, max atom move = 1 4.36867e-12 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2065 | 1.2065 | 1.2065 | 0.0 | 83.61 Neigh | 0.071422 | 0.071422 | 0.071422 | 0.0 | 4.95 Comm | 0.022212 | 0.022212 | 0.022212 | 0.0 | 1.54 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.00098634 | 0.00098634 | 0.00098634 | 0.0 | 0.07 Other | | 0.1417 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 1494963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1494963 -330.39926 -330.39926 64.988108 160.8168 -125.01997 159.1675 -330.39926 0 1495000 -330.3997 -330.3997 -1.992522 -3.4200126 -2.7156319 0.15807841 -330.3997 0 1495100 -330.39973 -330.39973 2.373114 -6.5462177 2.6743531 10.991207 -330.39973 0 1495200 -330.39973 -330.39973 -0.11513397 -0.17140927 -0.1696651 -0.0043275383 -330.39973 0 1495300 -330.39973 -330.39973 -0.002177545 -0.013608794 0.016129206 -0.0090530466 -330.39973 0 1495343 -330.39973 -330.39973 0.00015961252 0.00021138651 1.0990043e-05 0.00025646101 -330.39973 0 Loop time of 0.675297 on 1 procs for 380 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 = -330.399263594 -330.399732909 -330.399732909 Force two-norm initial, final = 0.329478 1.15371e-06 Force max component initial, final = 0.199131 3.17548e-07 Final line search alpha, max atom move = 1 3.17548e-07 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52053 | 0.52053 | 0.52053 | 0.0 | 77.08 Neigh | 0.055373 | 0.055373 | 0.055373 | 0.0 | 8.20 Comm | 0.039223 | 0.039223 | 0.039223 | 0.0 | 5.81 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.01 Modify | 0.00038695 | 0.00038695 | 0.00038695 | 0.0 | 0.06 Other | | 0.0597 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 1495343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1495343 -330.35556 -330.35556 298.79116 223.83974 -66.258377 738.79212 -330.35556 0 1495400 -330.35971 -330.35971 -7.9141646 -42.24185 7.6539131 10.845444 -330.35971 0 1495500 -330.35976 -330.35976 -0.25304527 0.028557057 -0.67002252 -0.11767033 -330.35976 0 1495600 -330.35976 -330.35976 0.32781239 0.10984387 0.01449215 0.85910115 -330.35976 0 1495700 -330.35976 -330.35976 -0.10064164 -1.2297319 0.57322734 0.35457965 -330.35976 0 1495800 -330.35977 -330.35977 -0.011988623 -0.049443549 0.021600499 -0.0081228191 -330.35977 0 1495900 -330.35977 -330.35977 0.0091591062 0.0040586839 0.010725374 0.012693261 -330.35977 0 1495994 -330.35977 -330.35977 2.1658119e-06 1.0682098e-06 1.2925788e-06 4.1366471e-06 -330.35977 0 Loop time of 0.780811 on 1 procs for 651 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 = -330.355561382 -330.359765099 -330.359765099 Force two-norm initial, final = 0.994529 3.88172e-08 Force max component initial, final = 0.914855 1.12938e-08 Final line search alpha, max atom move = 1 1.12938e-08 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61038 | 0.61038 | 0.61038 | 0.0 | 78.17 Neigh | 0.045772 | 0.045772 | 0.045772 | 0.0 | 5.86 Comm | 0.017312 | 0.017312 | 0.017312 | 0.0 | 2.22 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.00071716 | 0.00071716 | 0.00071716 | 0.0 | 0.09 Other | | 0.1065 | | | 13.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14763 ave 14763 max 14763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14763 Ave neighs/atom = 127.267 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 : 1495994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1495994 -330.28913 -330.28913 420.80841 199.01892 -18.126346 1081.5327 -330.28913 0 1496000 -330.29483 -330.29483 96.193591 -6.6533548 108.74851 186.48562 -330.29483 0 1496100 -330.29728 -330.29728 -1.8497658 -6.6665068 7.6300138 -6.5128043 -330.29728 0 1496200 -330.29732 -330.29732 -2.0008496 -1.7111537 -1.0916213 -3.1997738 -330.29732 0 1496300 -330.29732 -330.29732 -0.98409913 -1.5834954 -1.6641906 0.2953885 -330.29732 0 1496400 -330.29732 -330.29732 0.027700958 0.16586245 -0.12147724 0.038717664 -330.29732 0 1496500 -330.29732 -330.29732 0.02213939 0.11995007 0.040952165 -0.094484063 -330.29732 0 1496600 -330.29732 -330.29732 0.00043449015 8.9925723e-06 0.00077035486 0.00052412303 -330.29732 0 1496700 -330.29732 -330.29732 7.8157536e-06 7.802383e-06 7.6961853e-06 7.9486925e-06 -330.29732 0 1496800 -330.29732 -330.29732 -1.2148556e-07 -7.6458196e-08 -7.4298572e-08 -2.136999e-07 -330.29732 0 Loop time of 0.998057 on 1 procs for 806 steps with 116 atoms 64.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.289127503 -330.297316753 -330.297316753 Force two-norm initial, final = 1.4145 2.97059e-10 Force max component initial, final = 1.33957 2.64626e-10 Final line search alpha, max atom move = 1 2.64626e-10 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75687 | 0.75687 | 0.75687 | 0.0 | 75.83 Neigh | 0.11818 | 0.11818 | 0.11818 | 0.0 | 11.84 Comm | 0.039721 | 0.039721 | 0.039721 | 0.0 | 3.98 Output | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.02 Modify | 0.00080538 | 0.00080538 | 0.00080538 | 0.0 | 0.08 Other | | 0.08226 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3426 ave 3426 max 3426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 Neighbor list builds = 87 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1496800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1496800 -330.20962 -330.20962 464.48771 130.94814 16.435445 1246.0795 -330.20962 0 1496900 -330.21996 -330.21996 9.7607812 -14.081197 31.579709 11.783831 -330.21996 0 1497000 -330.22001 -330.22001 1.5529316 1.4222691 1.7934531 1.4430725 -330.22001 0 1497100 -330.22001 -330.22001 -0.38082975 -0.31985116 -0.41016379 -0.41247431 -330.22001 0 1497200 -330.22001 -330.22001 -0.020974857 -0.034995128 0.0091309462 -0.03706039 -330.22001 0 1497300 -330.22001 -330.22001 -0.0011609596 0.017489945 -0.025497757 0.0045249334 -330.22001 0 1497400 -330.22001 -330.22001 -5.8641491e-05 -5.8803669e-05 -7.4053481e-05 -4.3067322e-05 -330.22001 0 1497412 -330.22001 -330.22001 -1.5218807e-07 1.2498288e-06 -6.0103697e-07 -1.105356e-06 -330.22001 0 Loop time of 0.675521 on 1 procs for 612 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 = -330.209624528 -330.220008873 -330.220008873 Force two-norm initial, final = 1.61293 8.58029e-09 Force max component initial, final = 1.54383 1.73715e-09 Final line search alpha, max atom move = 1 1.73715e-09 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57505 | 0.57505 | 0.57505 | 0.0 | 85.13 Neigh | 0.043812 | 0.043812 | 0.043812 | 0.0 | 6.49 Comm | 0.0153 | 0.0153 | 0.0153 | 0.0 | 2.26 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.00056958 | 0.00056958 | 0.00056958 | 0.0 | 0.08 Other | | 0.04068 | | | 6.02 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: 14747 ave 14747 max 14747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14747 Ave neighs/atom = 127.129 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 : 1497412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1497412 -330.12434 -330.12434 465.60935 56.946401 35.561281 1304.3204 -330.12434 0 1497500 -330.13525 -330.13525 -0.66904713 17.550813 -5.5896325 -13.968321 -330.13525 0 1497600 -330.13533 -330.13533 0.088687736 0.42048753 1.0604676 -1.214892 -330.13533 0 1497700 -330.13533 -330.13533 0.057150312 -0.24352294 0.15564826 0.25932561 -330.13533 0 1497800 -330.13533 -330.13533 0.00086680111 -0.10290611 -0.0017678639 0.10727438 -330.13533 0 1497900 -330.13533 -330.13533 -0.011078137 -0.014614621 -0.013322607 -0.0052971829 -330.13533 0 1498000 -330.13533 -330.13533 -0.0051406618 -0.015333362 0.0087840455 -0.0088726688 -330.13533 0 1498100 -330.13533 -330.13533 0.0031840009 0.0023363258 0.0046293499 0.002586327 -330.13533 0 1498200 -330.13533 -330.13533 -6.7167149e-08 2.0273386e-08 -1.0014334e-07 -1.2163149e-07 -330.13533 0 1498204 -330.13533 -330.13533 -1.4049389e-08 -2.1721867e-07 1.4230418e-07 3.2766313e-08 -330.13533 0 Loop time of 1.14734 on 1 procs for 792 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 = -330.124340785 -330.135332793 -330.135332793 Force two-norm initial, final = 1.68112 5.89129e-10 Force max component initial, final = 1.61652 2.69367e-10 Final line search alpha, max atom move = 1 2.69367e-10 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96247 | 0.96247 | 0.96247 | 0.0 | 83.89 Neigh | 0.046271 | 0.046271 | 0.046271 | 0.0 | 4.03 Comm | 0.034903 | 0.034903 | 0.034903 | 0.0 | 3.04 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.01 Modify | 0.00075698 | 0.00075698 | 0.00075698 | 0.0 | 0.07 Other | | 0.1028 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 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 : 1498204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1498204 -330.039 -330.039 447.27737 0.87411863 45.764239 1295.1937 -330.039 0 1498300 -330.04941 -330.04941 23.778832 9.6474414 49.488407 12.200648 -330.04941 0 1498400 -330.04951 -330.04951 -0.53599854 -0.51208025 -1.1186036 0.022688208 -330.04951 0 1498500 -330.04951 -330.04951 -1.6069382 -2.0262726 -0.98853859 -1.8060035 -330.04951 0 1498600 -330.04951 -330.04951 -0.010486222 -0.0040779627 -0.0063201832 -0.021060519 -330.04951 0 1498651 -330.04951 -330.04951 0.0025089373 -0.002222667 0.0062859811 0.0034634977 -330.04951 0 Loop time of 0.520344 on 1 procs for 447 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 = -330.0390047 -330.049508118 -330.049508118 Force two-norm initial, final = 1.66711 1.0559e-05 Force max component initial, final = 1.60575 7.79556e-06 Final line search alpha, max atom move = 1 7.79556e-06 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40939 | 0.40939 | 0.40939 | 0.0 | 78.68 Neigh | 0.054942 | 0.054942 | 0.054942 | 0.0 | 10.56 Comm | 0.015149 | 0.015149 | 0.015149 | 0.0 | 2.91 Output | 0.00039196 | 0.00039196 | 0.00039196 | 0.0 | 0.08 Modify | 0.00047517 | 0.00047517 | 0.00047517 | 0.0 | 0.09 Other | | 0.03999 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 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 : 1498651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1498651 -329.95822 -329.95822 421.35983 -26.532326 52.288463 1238.3234 -329.95822 0 1498700 -329.96737 -329.96737 78.82274 42.993287 147.49687 45.978066 -329.96737 0 1498800 -329.96755 -329.96755 -0.12253625 -0.17458392 -0.055031775 -0.13799306 -329.96755 0 1498900 -329.96755 -329.96755 0.34201155 0.78915447 0.17199031 0.064889865 -329.96755 0 1499000 -329.96755 -329.96755 0.2270271 0.030733908 0.44589534 0.20445204 -329.96755 0 1499100 -329.96755 -329.96755 -0.0097625078 -0.012044217 -0.010626852 -0.0066164544 -329.96755 0 1499200 -329.96755 -329.96755 1.419437e-05 0.00045001395 -0.00011913961 -0.00028829123 -329.96755 0 1499300 -329.96755 -329.96755 -0.00030045746 -0.00029264366 0.00020151097 -0.00081023968 -329.96755 0 1499400 -329.96755 -329.96755 -3.5873949e-08 4.3550962e-08 1.4272892e-07 -2.9390173e-07 -329.96755 0 1499478 -329.96755 -329.96755 2.5987478e-09 -1.0194918e-08 2.0300579e-08 -2.3094182e-09 -329.96755 0 Loop time of 0.713101 on 1 procs for 827 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 = -329.958224534 -329.967552544 -329.967552544 Force two-norm initial, final = 1.59328 3.20068e-11 Force max component initial, final = 1.53575 2.51839e-11 Final line search alpha, max atom move = 1 2.51839e-11 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58887 | 0.58887 | 0.58887 | 0.0 | 82.58 Neigh | 0.031564 | 0.031564 | 0.031564 | 0.0 | 4.43 Comm | 0.021874 | 0.021874 | 0.021874 | 0.0 | 3.07 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.02 Modify | 0.00088501 | 0.00088501 | 0.00088501 | 0.0 | 0.12 Other | | 0.06973 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 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 : 1499478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1499478 -329.88547 -329.88547 386.00775 -35.581082 53.432391 1140.1719 -329.88547 0 1499500 -329.89273 -329.89273 -130.92154 -40.936902 -114.28147 -237.54626 -329.89273 0 1499600 -329.89318 -329.89318 -1.1013472 0.99854315 2.0000338 -6.3026187 -329.89318 0 1499700 -329.89319 -329.89319 -1.853983 -1.003285 -2.0656662 -2.4929979 -329.89319 0 1499800 -329.89319 -329.89319 0.18056082 0.17657499 0.24377216 0.12133531 -329.89319 0 1499900 -329.89319 -329.89319 -8.7812675e-05 -0.00024027941 -2.0114737e-05 -3.0438739e-06 -329.89319 0 1500000 -329.89319 -329.89319 -3.7096214e-08 -1.0675135e-06 1.4901457e-06 -5.3392084e-07 -329.89319 0 1500075 -329.89319 -329.89319 -4.2942576e-08 -6.970955e-08 -4.4482554e-08 -1.4635623e-08 -329.89319 0 Loop time of 0.525517 on 1 procs for 597 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 = -329.885471834 -329.89318774 -329.89318774 Force two-norm initial, final = 1.46648 1.32684e-10 Force max component initial, final = 1.4145 8.65249e-11 Final line search alpha, max atom move = 1 8.65249e-11 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42175 | 0.42175 | 0.42175 | 0.0 | 80.26 Neigh | 0.036052 | 0.036052 | 0.036052 | 0.0 | 6.86 Comm | 0.016638 | 0.016638 | 0.016638 | 0.0 | 3.17 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00062275 | 0.00062275 | 0.00062275 | 0.0 | 0.12 Other | | 0.05034 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 1500075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1500075 -329.82258 -329.82258 334.85178 -46.285279 45.451111 1005.3895 -329.82258 0 1500100 -329.82814 -329.82814 3.2534271 1.3878839 -4.9689642 13.341362 -329.82814 0 1500200 -329.82846 -329.82846 -5.9985897 7.1260913 -8.0787156 -17.043145 -329.82846 0 1500300 -329.82847 -329.82847 0.26572671 0.036531875 0.92663172 -0.16598346 -329.82847 0 1500400 -329.82847 -329.82847 0.2629967 0.068910666 0.46455975 0.25551967 -329.82847 0 1500500 -329.82847 -329.82847 0.22520871 0.10553073 0.96585491 -0.3957595 -329.82847 0 1500600 -329.82847 -329.82847 0.034634596 0.026726499 0.028407672 0.048769618 -329.82847 0 1500700 -329.82847 -329.82847 0.0057373187 0.0078316236 -0.00863255 0.018012883 -329.82847 0 1500800 -329.82847 -329.82847 0.001114962 0.0088295381 0.0299306 -0.035415252 -329.82847 0 1500900 -329.82847 -329.82847 1.9494232e-05 1.9408038e-05 2.1148776e-05 1.7925881e-05 -329.82847 0 1500934 -329.82847 -329.82847 2.008597e-05 2.3039395e-05 4.6664718e-05 -9.4462013e-06 -329.82847 0 Loop time of 0.971441 on 1 procs for 859 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 = -329.822580846 -329.82846725 -329.82846725 Force two-norm initial, final = 1.29294 6.58895e-08 Force max component initial, final = 1.24768 5.79252e-08 Final line search alpha, max atom move = 1 5.79252e-08 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84011 | 0.84011 | 0.84011 | 0.0 | 86.48 Neigh | 0.037715 | 0.037715 | 0.037715 | 0.0 | 3.88 Comm | 0.022399 | 0.022399 | 0.022399 | 0.0 | 2.31 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.02 Modify | 0.00088763 | 0.00088763 | 0.00088763 | 0.0 | 0.09 Other | | 0.07012 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 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 : 1500934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1500934 -329.76981 -329.76981 272.62462 -60.206776 31.672043 846.40858 -329.76981 0 1501000 -329.77387 -329.77387 -13.343685 -23.363226 -9.383534 -7.2842958 -329.77387 0 1501100 -329.77393 -329.77393 -0.32556139 0.71642528 0.63183408 -2.3249435 -329.77393 0 1501200 -329.77393 -329.77393 -1.1292575 0.31498909 -2.0128482 -1.6899132 -329.77393 0 1501300 -329.77393 -329.77393 0.076667118 -0.064909297 0.11950674 0.17540392 -329.77393 0 1501400 -329.77393 -329.77393 -0.0024616526 0.006318367 -0.036991955 0.023288631 -329.77393 0 1501500 -329.77393 -329.77393 -0.00010255668 0.00062912053 -0.00016260136 -0.00077418921 -329.77393 0 1501596 -329.77393 -329.77393 6.2091086e-06 -9.145589e-06 5.206017e-05 -2.4287256e-05 -329.77393 0 Loop time of 0.686722 on 1 procs for 662 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 = -329.769806546 -329.773926672 -329.773926672 Force two-norm initial, final = 1.08922 7.27116e-08 Force max component initial, final = 1.05068 6.46381e-08 Final line search alpha, max atom move = 1 6.46381e-08 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56228 | 0.56228 | 0.56228 | 0.0 | 81.88 Neigh | 0.045045 | 0.045045 | 0.045045 | 0.0 | 6.56 Comm | 0.020271 | 0.020271 | 0.020271 | 0.0 | 2.95 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.0007422 | 0.0007422 | 0.0007422 | 0.0 | 0.11 Other | | 0.05826 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 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 : 1501596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1501596 -329.72682 -329.72682 211.88613 -62.257828 19.146292 678.76993 -329.72682 0 1501600 -329.72747 -329.72747 -207.69569 -393.47766 -504.5415 274.93209 -329.72747 0 1501700 -329.72945 -329.72945 -3.3116468 1.2267174 -0.11969424 -11.041964 -329.72945 0 1501800 -329.72945 -329.72945 -0.23953736 0.24065682 -1.0278275 0.068558558 -329.72945 0 1501900 -329.72945 -329.72945 -0.007164253 0.0057985453 -0.018658047 -0.0086332569 -329.72945 0 1502000 -329.72945 -329.72945 -0.00017540432 8.2461393e-05 0.00035047989 -0.00095915423 -329.72945 0 1502100 -329.72945 -329.72945 3.9792118e-07 4.9461426e-07 3.6805247e-07 3.3109681e-07 -329.72945 0 1502200 -329.72945 -329.72945 1.3312515e-08 2.2851562e-08 3.6435873e-09 1.3442395e-08 -329.72945 0 1502220 -329.72945 -329.72945 3.6625644e-10 -2.553934e-09 6.3193911e-10 3.0207642e-09 -329.72945 0 Loop time of 0.552856 on 1 procs for 624 steps with 116 atoms 94.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.72681694 -329.729453844 -329.729453844 Force two-norm initial, final = 0.874455 6.14111e-12 Force max component initial, final = 0.842779 3.75032e-12 Final line search alpha, max atom move = 1 3.75032e-12 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43658 | 0.43658 | 0.43658 | 0.0 | 78.97 Neigh | 0.049253 | 0.049253 | 0.049253 | 0.0 | 8.91 Comm | 0.015907 | 0.015907 | 0.015907 | 0.0 | 2.88 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.03 Modify | 0.00065684 | 0.00065684 | 0.00065684 | 0.0 | 0.12 Other | | 0.05032 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14657 ave 14657 max 14657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14657 Ave neighs/atom = 126.353 Neighbor list builds = 53 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 : 1502220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1502220 -329.69356 -329.69356 160.2076 -42.445038 10.754006 512.31382 -329.69356 0 1502300 -329.69505 -329.69505 0.39210495 13.544946 -7.5425949 -4.8260362 -329.69505 0 1502400 -329.69507 -329.69507 1.4496361 1.3127198 1.7626451 1.2735435 -329.69507 0 1502500 -329.69507 -329.69507 0.0094774826 0.32499387 -0.28156646 -0.014994956 -329.69507 0 1502600 -329.69507 -329.69507 0.073579008 0.078056865 0.072242829 0.07043733 -329.69507 0 1502700 -329.69507 -329.69507 0.0066994198 0.01281331 0.013169817 -0.0058848681 -329.69507 0 1502800 -329.69507 -329.69507 -0.010375323 -0.012056395 -0.01027493 -0.0087946433 -329.69507 0 1502900 -329.69507 -329.69507 0.017123747 0.016670522 0.026842121 0.0078585968 -329.69507 0 1503000 -329.69507 -329.69507 1.9486036e-07 6.0666966e-06 5.6993371e-06 -1.1181453e-05 -329.69507 0 1503095 -329.69507 -329.69507 -9.026049e-08 -5.3652547e-08 -7.8990077e-09 -2.0922991e-07 -329.69507 0 Loop time of 0.847714 on 1 procs for 875 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 = -329.693557505 -329.69506607 -329.69506607 Force two-norm initial, final = 0.659474 2.72666e-10 Force max component initial, final = 0.636218 2.59816e-10 Final line search alpha, max atom move = 1 2.59816e-10 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.724 | 0.724 | 0.724 | 0.0 | 85.41 Neigh | 0.030072 | 0.030072 | 0.030072 | 0.0 | 3.55 Comm | 0.022559 | 0.022559 | 0.022559 | 0.0 | 2.66 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.02 Modify | 0.00092483 | 0.00092483 | 0.00092483 | 0.0 | 0.11 Other | | 0.06997 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14669 ave 14669 max 14669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14669 Ave neighs/atom = 126.457 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 : 1503095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1503095 -329.67051 -329.67051 115.23397 -8.5240408 5.6837284 348.54223 -329.67051 0 1503100 -329.67097 -329.67097 -47.429588 -94.515519 -134.54303 86.76978 -329.67097 0 1503200 -329.67122 -329.67122 -5.6885084 -0.84866337 -12.306109 -3.9107522 -329.67122 0 1503300 -329.67122 -329.67122 -0.37185428 0.17089824 -0.78169094 -0.50477015 -329.67122 0 1503400 -329.67122 -329.67122 -0.12643936 -0.21059969 -0.10012841 -0.068589984 -329.67122 0 1503500 -329.67122 -329.67122 -0.045383242 0.24578353 -0.21990231 -0.16203095 -329.67122 0 1503553 -329.67122 -329.67122 0.00274833 0.0050135009 0.0026957594 0.00053572968 -329.67122 0 Loop time of 0.483174 on 1 procs for 458 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 = -329.670506488 -329.671217572 -329.671217572 Force two-norm initial, final = 0.447512 1.52381e-05 Force max component initial, final = 0.432898 6.22764e-06 Final line search alpha, max atom move = 1 6.22764e-06 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38949 | 0.38949 | 0.38949 | 0.0 | 80.61 Neigh | 0.020999 | 0.020999 | 0.020999 | 0.0 | 4.35 Comm | 0.013026 | 0.013026 | 0.013026 | 0.0 | 2.70 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.02 Modify | 0.00048089 | 0.00048089 | 0.00048089 | 0.0 | 0.10 Other | | 0.05907 | | | 12.23 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: 14659 ave 14659 max 14659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14659 Ave neighs/atom = 126.371 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 : 1503553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1503553 -329.6584 -329.6584 65.295047 11.886333 2.1817031 181.81711 -329.6584 0 1503600 -329.6586 -329.6586 2.2312078 1.1914252 1.5240724 3.9781259 -329.6586 0 1503700 -329.65861 -329.65861 -0.1668313 -0.1241861 -0.26854856 -0.10775925 -329.65861 0 1503800 -329.65861 -329.65861 -0.35906101 -0.96830462 -0.34281736 0.23393895 -329.65861 0 1503900 -329.65861 -329.65861 -0.26128603 -0.18096887 -0.10879872 -0.4940905 -329.65861 0 1504000 -329.65861 -329.65861 0.00044456083 0.00100541 0.00063502525 -0.00030675274 -329.65861 0 1504100 -329.65861 -329.65861 1.0319879e-05 4.0018445e-05 -1.4587043e-05 5.5282349e-06 -329.65861 0 1504200 -329.65861 -329.65861 -1.537475e-07 -5.0312175e-08 -3.0711189e-07 -1.0381844e-07 -329.65861 0 1504300 -329.65861 -329.65861 -2.0303235e-09 -1.0703733e-08 -3.3239095e-09 7.936672e-09 -329.65861 0 1504352 -329.65861 -329.65861 1.1072585e-08 3.4465001e-08 -7.9407999e-09 6.6935532e-09 -329.65861 0 Loop time of 0.92793 on 1 procs for 799 steps with 116 atoms 71.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.658399567 -329.658606492 -329.658606492 Force two-norm initial, final = 0.234294 4.49879e-11 Force max component initial, final = 0.225844 4.28129e-11 Final line search alpha, max atom move = 1 4.28129e-11 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79125 | 0.79125 | 0.79125 | 0.0 | 85.27 Neigh | 0.013042 | 0.013042 | 0.013042 | 0.0 | 1.41 Comm | 0.032331 | 0.032331 | 0.032331 | 0.0 | 3.48 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.02 Modify | 0.00086451 | 0.00086451 | 0.00086451 | 0.0 | 0.09 Other | | 0.09028 | | | 9.73 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: 14663 ave 14663 max 14663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14663 Ave neighs/atom = 126.405 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 : 1504352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1504352 -329.65768 -329.65768 3.8667584 2.2161125 -0.55861021 9.9427728 -329.65768 0 1504400 -329.65769 -329.65769 -1.6493961 -2.4070851 -1.5176223 -1.023481 -329.65769 0 1504500 -329.65769 -329.65769 -1.8331919 -2.9756439 -1.3054202 -1.2185116 -329.65769 0 1504600 -329.65769 -329.65769 -0.04898131 -0.046690224 -0.067662502 -0.032591203 -329.65769 0 1504700 -329.65769 -329.65769 -0.02901277 0.012434988 -0.08711364 -0.012359659 -329.65769 0 1504800 -329.65769 -329.65769 -0.00028037697 -0.0008863921 0.00061922816 -0.00057396697 -329.65769 0 1504869 -329.65769 -329.65769 4.4660057e-05 -0.00080996191 0.00072731335 0.00021662873 -329.65769 0 Loop time of 0.478377 on 1 procs for 517 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 = -329.657678952 -329.657693299 -329.657693299 Force two-norm initial, final = 0.0203172 1.38545e-06 Force max component initial, final = 0.0123512 1.00616e-06 Final line search alpha, max atom move = 1 1.00616e-06 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40509 | 0.40509 | 0.40509 | 0.0 | 84.68 Neigh | 0.0055504 | 0.0055504 | 0.0055504 | 0.0 | 1.16 Comm | 0.027294 | 0.027294 | 0.027294 | 0.0 | 5.71 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.00049853 | 0.00049853 | 0.00049853 | 0.0 | 0.10 Other | | 0.03986 | | | 8.33 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: 14675 ave 14675 max 14675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14675 Ave neighs/atom = 126.509 Neighbor list builds = 14 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 : 1504869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1504869 -329.66834 -329.66834 -56.978652 -11.050811 -2.8337966 -157.05135 -329.66834 0 1504900 -329.66849 -329.66849 -0.58288937 -2.6743272 -0.58423162 1.5098907 -329.66849 0 1505000 -329.6685 -329.6685 0.32491582 0.083151777 -0.3689922 1.2605879 -329.6685 0 1505100 -329.6685 -329.6685 -0.20891794 -0.063544519 -0.69965864 0.13644935 -329.6685 0 1505200 -329.6685 -329.6685 0.23793066 0.18505351 0.35055304 0.17818542 -329.6685 0 1505300 -329.6685 -329.6685 -0.0056840893 -0.0079427872 -0.0026745368 -0.0064349439 -329.6685 0 1505400 -329.6685 -329.6685 -7.6041709e-07 -2.625706e-05 4.9140184e-05 -2.5164376e-05 -329.6685 0 1505500 -329.6685 -329.6685 -4.1621197e-06 -3.1229346e-06 -3.820525e-06 -5.5428996e-06 -329.6685 0 1505600 -329.6685 -329.6685 7.2043225e-09 6.2235182e-08 -2.1398837e-08 -1.9223377e-08 -329.6685 0 1505609 -329.6685 -329.6685 -3.1873915e-09 6.8158995e-08 -4.7014578e-08 -3.0706591e-08 -329.6685 0 Loop time of 0.78021 on 1 procs for 740 steps with 116 atoms 74.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.668336162 -329.668496486 -329.668496486 Force two-norm initial, final = 0.202465 1.19403e-10 Force max component initial, final = 0.195094 8.46653e-11 Final line search alpha, max atom move = 1 8.46653e-11 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63457 | 0.63457 | 0.63457 | 0.0 | 81.33 Neigh | 0.0070176 | 0.0070176 | 0.0070176 | 0.0 | 0.90 Comm | 0.045967 | 0.045967 | 0.045967 | 0.0 | 5.89 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00076795 | 0.00076795 | 0.00076795 | 0.0 | 0.10 Other | | 0.09174 | | | 11.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 1505609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1505609 -329.68999 -329.68999 -103.68218 3.3494912 -5.0199331 -309.3761 -329.68999 0 1505700 -329.69059 -329.69059 0.1320158 2.6765056 8.2667724 -10.547231 -329.69059 0 1505800 -329.69059 -329.69059 -0.11387125 -0.94064331 1.1030568 -0.50402722 -329.69059 0 1505900 -329.69059 -329.69059 0.29271236 0.20692621 -0.011503038 0.68271389 -329.69059 0 1505981 -329.69059 -329.69059 0.013058635 0.021361334 0.0024559862 0.015358585 -329.69059 0 Loop time of 0.301332 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 = -329.68998873 -329.690588605 -329.690588605 Force two-norm initial, final = 0.397269 3.7238e-05 Force max component initial, final = 0.384296 2.65314e-05 Final line search alpha, max atom move = 1 2.65314e-05 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23789 | 0.23789 | 0.23789 | 0.0 | 78.95 Neigh | 0.025781 | 0.025781 | 0.025781 | 0.0 | 8.56 Comm | 0.0099988 | 0.0099988 | 0.0099988 | 0.0 | 3.32 Output | 7.1287e-05 | 7.1287e-05 | 7.1287e-05 | 0.0 | 0.02 Modify | 0.00033069 | 0.00033069 | 0.00033069 | 0.0 | 0.11 Other | | 0.02726 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1505981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1505981 -329.72199 -329.72199 -141.34065 34.828058 -7.9856419 -450.86436 -329.72199 0 1506000 -329.72316 -329.72316 -39.910276 19.892677 -27.978117 -111.64539 -329.72316 0 1506100 -329.72327 -329.72327 -4.3404993 9.5518625 -8.5075754 -14.065785 -329.72327 0 1506200 -329.72328 -329.72328 -0.60053838 -0.46953362 -0.26910707 -1.0629745 -329.72328 0 1506300 -329.72328 -329.72328 0.14829635 0.17274825 0.076704181 0.19543662 -329.72328 0 1506400 -329.72328 -329.72328 0.0066039985 0.029273768 0.061409221 -0.070870993 -329.72328 0 1506500 -329.72328 -329.72328 2.0380805e-05 9.7148103e-06 1.6557553e-05 3.4870053e-05 -329.72328 0 1506600 -329.72328 -329.72328 2.8236504e-07 -2.7071254e-08 4.5487851e-07 4.1928786e-07 -329.72328 0 1506700 -329.72328 -329.72328 -5.5922665e-09 -8.949547e-10 -8.5282466e-09 -7.3535983e-09 -329.72328 0 1506737 -329.72328 -329.72328 6.9762623e-09 -4.7718942e-09 4.3522309e-09 2.134845e-08 -329.72328 0 Loop time of 0.782017 on 1 procs for 756 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 = -329.721985405 -329.723278393 -329.723278393 Force two-norm initial, final = 0.580383 2.90913e-11 Force max component initial, final = 0.559994 2.65173e-11 Final line search alpha, max atom move = 1 2.65173e-11 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67303 | 0.67303 | 0.67303 | 0.0 | 86.06 Neigh | 0.033063 | 0.033063 | 0.033063 | 0.0 | 4.23 Comm | 0.018477 | 0.018477 | 0.018477 | 0.0 | 2.36 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.00071931 | 0.00071931 | 0.00071931 | 0.0 | 0.09 Other | | 0.05656 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14701 Ave neighs/atom = 126.733 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1506737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1506737 -329.76387 -329.76387 -183.58269 54.321776 -13.699106 -591.37074 -329.76387 0 1506800 -329.76611 -329.76611 20.326981 4.0107215 49.883279 7.0869421 -329.76611 0 1506900 -329.76614 -329.76614 -0.61205862 -0.1406128 -0.24159427 -1.4539688 -329.76614 0 1507000 -329.76614 -329.76614 -1.386425 -2.5536961 -0.8170994 -0.78847955 -329.76614 0 1507100 -329.76614 -329.76614 0.045577092 -0.099578033 0.39633056 -0.16002125 -329.76614 0 1507200 -329.76614 -329.76614 -0.082426533 -0.057073538 -0.061571731 -0.12863433 -329.76614 0 1507300 -329.76614 -329.76614 -0.047757841 -0.03914743 -0.046019031 -0.058107063 -329.76614 0 1507400 -329.76614 -329.76614 -0.069757951 -0.053767375 -0.045853183 -0.10965329 -329.76614 0 1507500 -329.76614 -329.76614 -0.0053374299 0.0018450688 -0.012670053 -0.0051873059 -329.76614 0 1507600 -329.76614 -329.76614 -4.7964449e-07 6.6431823e-06 2.0096545e-05 -2.8178661e-05 -329.76614 0 1507700 -329.76614 -329.76614 -1.1762274e-07 -6.6685913e-08 -1.2549678e-07 -1.6068551e-07 -329.76614 0 Loop time of 0.994602 on 1 procs for 963 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 = -329.763866749 -329.766139895 -329.766139895 Force two-norm initial, final = 0.761974 2.66656e-10 Force max component initial, final = 0.734414 1.9957e-10 Final line search alpha, max atom move = 1 1.9957e-10 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81304 | 0.81304 | 0.81304 | 0.0 | 81.75 Neigh | 0.034983 | 0.034983 | 0.034983 | 0.0 | 3.52 Comm | 0.037466 | 0.037466 | 0.037466 | 0.0 | 3.77 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.02 Modify | 0.00096989 | 0.00096989 | 0.00096989 | 0.0 | 0.10 Other | | 0.108 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 87 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1507700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1507700 -329.81575 -329.81575 -235.79686 50.599236 -23.690892 -734.29893 -329.81575 0 1507800 -329.81933 -329.81933 -0.51788293 -2.680876 -3.3936193 4.5208465 -329.81933 0 1507900 -329.81934 -329.81934 3.2083284 4.755368 4.8296746 0.039942723 -329.81934 0 1508000 -329.81934 -329.81934 -0.16134564 -1.0417627 0.42092163 0.13680412 -329.81934 0 1508100 -329.81934 -329.81934 0.031562434 -0.099193991 0.25107977 -0.057198475 -329.81934 0 1508200 -329.81934 -329.81934 0.015584244 0.009354508 0.021842105 0.015556119 -329.81934 0 1508300 -329.81934 -329.81934 0.0023847852 0.0018775505 0.0025272747 0.0027495306 -329.81934 0 1508400 -329.81934 -329.81934 0.00010533508 0.00010071864 0.0001267499 8.8536686e-05 -329.81934 0 1508500 -329.81934 -329.81934 6.3428082e-09 6.1388889e-08 -3.0972986e-09 -3.9263166e-08 -329.81934 0 1508555 -329.81934 -329.81934 1.1024212e-09 -6.0140754e-10 2.8495898e-09 1.0590813e-09 -329.81934 0 Loop time of 1.02519 on 1 procs for 855 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 = -329.815754511 -329.81934137 -329.81934137 Force two-norm initial, final = 0.944381 6.20292e-12 Force max component initial, final = 0.911758 3.53749e-12 Final line search alpha, max atom move = 1 3.53749e-12 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86789 | 0.86789 | 0.86789 | 0.0 | 84.66 Neigh | 0.02545 | 0.02545 | 0.02545 | 0.0 | 2.48 Comm | 0.033296 | 0.033296 | 0.033296 | 0.0 | 3.25 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.00090837 | 0.00090837 | 0.00090837 | 0.0 | 0.09 Other | | 0.09749 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1508555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1508555 -329.87822 -329.87822 -292.18727 32.556614 -36.513628 -872.6048 -329.87822 0 1508600 -329.88326 -329.88326 -29.12687 -49.616337 -11.143674 -26.620598 -329.88326 0 1508700 -329.88341 -329.88341 -13.715512 -16.010262 -10.837862 -14.298413 -329.88341 0 1508800 -329.88342 -329.88342 -0.75781849 -1.4509618 -1.8316572 1.0091635 -329.88342 0 1508900 -329.88342 -329.88342 -0.1673276 -0.24692437 -0.18093181 -0.07412661 -329.88342 0 1509000 -329.88342 -329.88342 -0.002103846 -0.063998519 0.062062516 -0.0043755354 -329.88342 0 1509100 -329.88342 -329.88342 -2.3913202e-05 1.4826711e-05 -2.959934e-05 -5.6966977e-05 -329.88342 0 1509187 -329.88342 -329.88342 5.0924217e-06 4.3505509e-05 -1.8484664e-05 -9.7435802e-06 -329.88342 0 Loop time of 0.642371 on 1 procs for 632 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 = -329.878224569 -329.883419726 -329.883419726 Force two-norm initial, final = 1.1206 6.22627e-08 Force max component initial, final = 1.08325 5.39852e-08 Final line search alpha, max atom move = 1 5.39852e-08 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52918 | 0.52918 | 0.52918 | 0.0 | 82.38 Neigh | 0.042819 | 0.042819 | 0.042819 | 0.0 | 6.67 Comm | 0.018197 | 0.018197 | 0.018197 | 0.0 | 2.83 Output | 0.00011754 | 0.00011754 | 0.00011754 | 0.0 | 0.02 Modify | 0.00068831 | 0.00068831 | 0.00068831 | 0.0 | 0.11 Other | | 0.05137 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 107 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 : 1509187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1509187 -329.95153 -329.95153 -338.38906 18.488691 -46.104286 -987.5516 -329.95153 0 1509200 -329.95762 -329.95762 -91.078614 -38.69714 -37.918141 -196.62056 -329.95762 0 1509300 -329.95839 -329.95839 0.77421066 -2.638666 -0.2396992 5.2009971 -329.95839 0 1509400 -329.9584 -329.9584 -0.26118166 -0.16635678 -0.58235548 -0.034832727 -329.9584 0 1509500 -329.9584 -329.9584 -0.35819947 -0.44216266 -0.31256957 -0.31986619 -329.9584 0 1509600 -329.9584 -329.9584 0.050133478 0.42634481 0.05667937 -0.33262374 -329.9584 0 1509700 -329.9584 -329.9584 0.044779772 0.069748015 0.04572902 0.018862282 -329.9584 0 1509800 -329.9584 -329.9584 0.030349979 -0.022751933 0.10958464 0.00421723 -329.9584 0 1509900 -329.9584 -329.9584 -0.0084556085 -0.014848467 0.016184736 -0.026703094 -329.9584 0 1510000 -329.9584 -329.9584 -9.9838391e-05 -0.00011639839 0.00014158644 -0.00032470321 -329.9584 0 1510100 -329.9584 -329.9584 -9.3142829e-07 -1.4886377e-08 -1.1459151e-06 -1.6334834e-06 -329.9584 0 1510200 -329.9584 -329.9584 -3.2587569e-08 -3.315249e-08 -3.7266872e-08 -2.7343344e-08 -329.9584 0 1510209 -329.9584 -329.9584 2.2360627e-09 8.1834882e-09 6.2256366e-09 -7.7009368e-09 -329.9584 0 Loop time of 0.945463 on 1 procs for 1022 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 = -329.951532103 -329.958397188 -329.958397188 Force two-norm initial, final = 1.26817 2.42909e-11 Force max component initial, final = 1.2256 1.01512e-11 Final line search alpha, max atom move = 1 1.01512e-11 Iterations, force evaluations = 1022 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76954 | 0.76954 | 0.76954 | 0.0 | 81.39 Neigh | 0.06632 | 0.06632 | 0.06632 | 0.0 | 7.01 Comm | 0.026243 | 0.026243 | 0.026243 | 0.0 | 2.78 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.03 Modify | 0.0010228 | 0.0010228 | 0.0010228 | 0.0 | 0.11 Other | | 0.08207 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1510209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1510209 -330.03431 -330.03431 -363.3397 15.812315 -47.28487 -1058.5466 -330.03431 0 1510300 -330.04248 -330.04248 -1.8960147 -6.8799861 -4.2381374 5.4300794 -330.04248 0 1510400 -330.04255 -330.04255 0.53754806 1.1334612 -1.94334 2.422523 -330.04255 0 1510500 -330.04255 -330.04255 0.97348369 1.5001845 0.21556382 1.2047027 -330.04255 0 1510600 -330.04255 -330.04255 -0.16310291 -0.20652746 -0.087054788 -0.19572647 -330.04255 0 1510700 -330.04255 -330.04255 -0.84197004 -1.1148591 -0.30716117 -1.1038899 -330.04255 0 1510800 -330.04255 -330.04255 -0.26558193 -0.038046588 -0.38303524 -0.37566398 -330.04255 0 1510900 -330.04255 -330.04255 -0.29593648 -0.69091588 0.083412809 -0.28030638 -330.04255 0 1511000 -330.04255 -330.04255 0.028215461 0.061391877 -0.022017148 0.045271655 -330.04255 0 1511100 -330.04255 -330.04255 0.020732243 0.030435651 0.005508484 0.026252594 -330.04255 0 1511200 -330.04255 -330.04255 0.013487121 0.016977007 0.011402308 0.012082047 -330.04255 0 1511300 -330.04255 -330.04255 0.00092517336 0.0010606234 0.0007878182 0.00092707845 -330.04255 0 1511400 -330.04255 -330.04255 -1.1830192e-07 1.4012461e-08 -3.1163535e-07 -5.7282883e-08 -330.04255 0 1511492 -330.04255 -330.04255 -2.468261e-08 -3.5491806e-08 -2.5874882e-08 -1.268114e-08 -330.04255 0 Loop time of 1.62015 on 1 procs for 1283 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 = -330.034307888 -330.042546503 -330.042546503 Force two-norm initial, final = 1.36051 5.98657e-11 Force max component initial, final = 1.31329 4.40092e-11 Final line search alpha, max atom move = 1 4.40092e-11 Iterations, force evaluations = 1283 2566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3204 | 1.3204 | 1.3204 | 0.0 | 81.50 Neigh | 0.060828 | 0.060828 | 0.060828 | 0.0 | 3.75 Comm | 0.075323 | 0.075323 | 0.075323 | 0.0 | 4.65 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.01 Modify | 0.0013535 | 0.0013535 | 0.0013535 | 0.0 | 0.08 Other | | 0.162 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 126.69 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 : 1511492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1511492 -330.12291 -330.12291 -371.3785 7.3590396 -42.255515 -1079.239 -330.12291 0 1511500 -330.13008 -330.13008 24.028255 68.912948 29.850661 -26.678843 -330.13008 0 1511600 -330.13192 -330.13192 0.24986592 -7.1048001 -19.230618 27.085016 -330.13192 0 1511700 -330.13199 -330.13199 0.27912835 1.7206665 -0.15695009 -0.72633134 -330.13199 0 1511800 -330.13199 -330.13199 -0.19778511 -0.10737581 -0.87047813 0.38449862 -330.13199 0 1511900 -330.13199 -330.13199 -0.00092368312 -0.011246808 0.036236411 -0.027760652 -330.13199 0 1512000 -330.13199 -330.13199 -0.0010811331 -0.0010101064 -0.0010452492 -0.0011880437 -330.13199 0 1512100 -330.13199 -330.13199 2.1567605e-05 3.897925e-05 -1.4213948e-05 3.9937513e-05 -330.13199 0 1512200 -330.13199 -330.13199 -1.1306546e-08 1.1285633e-08 -1.5970208e-09 -4.3608251e-08 -330.13199 0 1512274 -330.13199 -330.13199 6.6685617e-08 1.0157141e-07 -7.2638664e-10 9.921183e-08 -330.13199 0 Loop time of 0.920094 on 1 procs for 782 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 = -330.122906585 -330.131991631 -330.131991631 Force two-norm initial, final = 1.389 1.76509e-10 Force max component initial, final = 1.33851 1.25901e-10 Final line search alpha, max atom move = 1 1.25901e-10 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72445 | 0.72445 | 0.72445 | 0.0 | 78.74 Neigh | 0.084392 | 0.084392 | 0.084392 | 0.0 | 9.17 Comm | 0.022006 | 0.022006 | 0.022006 | 0.0 | 2.39 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00081801 | 0.00081801 | 0.00081801 | 0.0 | 0.09 Other | | 0.08827 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 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 : 1512274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1512274 -330.21202 -330.21202 -369.52576 -23.02387 -34.105828 -1051.4476 -330.21202 0 1512300 -330.2208 -330.2208 -34.332125 -87.547613 20.179685 -35.628447 -330.2208 0 1512400 -330.22126 -330.22126 23.726956 16.333643 12.088214 42.759012 -330.22126 0 1512500 -330.22128 -330.22128 -1.1028345 -0.73990394 -0.53452258 -2.034077 -330.22128 0 1512600 -330.22128 -330.22128 -0.6791881 -0.13180558 -1.9560999 0.050341144 -330.22128 0 1512700 -330.22128 -330.22128 -0.0071455659 -0.064090317 0.036543475 0.0061101437 -330.22128 0 1512800 -330.22128 -330.22128 0.10364095 0.12074311 0.10071614 0.0894636 -330.22128 0 1512900 -330.22128 -330.22128 0.00067265693 0.0025783159 -0.00075467005 0.00019432493 -330.22128 0 1513000 -330.22128 -330.22128 0.0033725835 0.0047486464 0.0045963261 0.00077277802 -330.22128 0 1513100 -330.22128 -330.22128 2.0001855e-07 2.0683454e-07 1.8533798e-07 2.0788314e-07 -330.22128 0 1513200 -330.22128 -330.22128 -3.7093619e-08 -4.7110096e-08 -1.0617196e-08 -5.3553565e-08 -330.22128 0 1513201 -330.22128 -330.22128 4.3933315e-09 -1.7099156e-08 1.9269768e-08 1.1009383e-08 -330.22128 0 Loop time of 0.9287 on 1 procs for 927 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 = -330.212018593 -330.221282928 -330.221282928 Force two-norm initial, final = 1.3557 3.57986e-11 Force max component initial, final = 1.30362 2.3884e-11 Final line search alpha, max atom move = 1 2.3884e-11 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68989 | 0.68989 | 0.68989 | 0.0 | 74.29 Neigh | 0.096524 | 0.096524 | 0.096524 | 0.0 | 10.39 Comm | 0.040121 | 0.040121 | 0.040121 | 0.0 | 4.32 Output | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.02 Modify | 0.00095558 | 0.00095558 | 0.00095558 | 0.0 | 0.10 Other | | 0.101 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 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 : 1513201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1513201 -330.2953 -330.2953 -352.00673 -69.868398 -19.911276 -966.24051 -330.2953 0 1513300 -330.30377 -330.30377 -22.474668 -7.8268256 -41.343742 -18.253437 -330.30377 0 1513400 -330.30381 -330.30381 4.0497812 5.8001695 5.6491661 0.70000819 -330.30381 0 1513500 -330.30381 -330.30381 -0.67318324 -0.79959149 -0.50307457 -0.71688365 -330.30381 0 1513600 -330.30381 -330.30381 0.080826062 0.41855581 0.05128193 -0.22735956 -330.30381 0 1513700 -330.30381 -330.30381 -0.0060814843 -0.014466301 -0.005885306 0.002107154 -330.30381 0 1513800 -330.30381 -330.30381 -0.0019449362 -0.0043647218 -0.0010908592 -0.00037922752 -330.30381 0 1513900 -330.30381 -330.30381 -7.1760572e-05 -7.0936875e-05 -6.4265549e-05 -8.0079293e-05 -330.30381 0 1514000 -330.30381 -330.30381 5.7235558e-10 -1.7842655e-08 4.5526974e-08 -2.5967253e-08 -330.30381 0 1514057 -330.30381 -330.30381 1.7257496e-08 3.9152136e-08 -5.397349e-09 1.8017699e-08 -330.30381 0 Loop time of 1.48377 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 = -330.295302596 -330.303807832 -330.303807832 Force two-norm initial, final = 1.25025 5.7116e-11 Force max component initial, final = 1.1976 4.85021e-11 Final line search alpha, max atom move = 1 4.85021e-11 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2055 | 1.2055 | 1.2055 | 0.0 | 81.25 Neigh | 0.054155 | 0.054155 | 0.054155 | 0.0 | 3.65 Comm | 0.078493 | 0.078493 | 0.078493 | 0.0 | 5.29 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.01 Modify | 0.00098062 | 0.00098062 | 0.00098062 | 0.0 | 0.07 Other | | 0.1445 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 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 : 1514057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1514057 -330.36538 -330.36538 -300.41563 -111.99728 7.4836804 -796.73329 -330.36538 0 1514100 -330.37166 -330.37166 -18.123009 -13.159518 -22.290485 -18.919022 -330.37166 0 1514200 -330.37183 -330.37183 1.6568001 3.6271502 0.66274902 0.68050096 -330.37183 0 1514300 -330.37183 -330.37183 1.1483538 1.074067 2.364749 0.0062453797 -330.37183 0 1514400 -330.37183 -330.37183 1.3110869 1.3001415 -0.43887279 3.0719919 -330.37183 0 1514500 -330.37183 -330.37183 0.096925223 -0.33230174 -0.023850535 0.64692795 -330.37183 0 1514600 -330.37183 -330.37183 0.0080695809 0.014514939 -0.011168435 0.020862239 -330.37183 0 1514700 -330.37183 -330.37183 0.085994999 0.083260574 0.059938458 0.11478596 -330.37183 0 1514763 -330.37183 -330.37183 0.0098488501 0.0099053137 0.0096877292 0.0099535073 -330.37183 0 Loop time of 0.980171 on 1 procs for 706 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 = -330.365379191 -330.371830714 -330.371830714 Force two-norm initial, final = 1.03917 2.24781e-05 Force max component initial, final = 0.987208 1.23357e-05 Final line search alpha, max atom move = 1 1.23357e-05 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80622 | 0.80622 | 0.80622 | 0.0 | 82.25 Neigh | 0.04142 | 0.04142 | 0.04142 | 0.0 | 4.23 Comm | 0.036474 | 0.036474 | 0.036474 | 0.0 | 3.72 Output | 0.00020957 | 0.00020957 | 0.00020957 | 0.0 | 0.02 Modify | 0.00083566 | 0.00083566 | 0.00083566 | 0.0 | 0.09 Other | | 0.09501 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 58 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1514763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1514763 -330.41448 -330.41448 -196.71237 -127.23071 49.741105 -512.64749 -330.41448 0 1514800 -330.41744 -330.41744 -7.7819722 -9.4058207 3.1921406 -17.132236 -330.41744 0 1514900 -330.41762 -330.41762 1.2192793 -0.4865968 2.7542955 1.3901393 -330.41762 0 1515000 -330.41762 -330.41762 0.61046444 -1.4931717 3.5320673 -0.20750226 -330.41762 0 1515100 -330.41762 -330.41762 -0.59049922 -0.79004608 -0.39903399 -0.5824176 -330.41762 0 1515200 -330.41762 -330.41762 -0.18134388 -0.1593197 0.20545215 -0.59016409 -330.41762 0 1515300 -330.41762 -330.41762 -0.035726159 -0.012501471 -0.048937702 -0.045739305 -330.41762 0 1515400 -330.41762 -330.41762 -0.11420551 -0.067448803 -0.19538729 -0.079780434 -330.41762 0 1515500 -330.41762 -330.41762 0.032664848 -0.014553245 0.10686885 0.0056789375 -330.41762 0 1515600 -330.41762 -330.41762 -0.0003318405 -0.00023588461 -0.00046439723 -0.00029523965 -330.41762 0 1515700 -330.41762 -330.41762 -4.0783196e-06 2.1918529e-06 -1.3222518e-05 -1.2042938e-06 -330.41762 0 1515707 -330.41762 -330.41762 4.7048983e-06 3.6020848e-06 4.685647e-06 5.826963e-06 -330.41762 0 Loop time of 1.05838 on 1 procs for 944 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 = -330.414476873 -330.417624917 -330.417624917 Force two-norm initial, final = 0.685563 1.03109e-08 Force max component initial, final = 0.635036 7.21924e-09 Final line search alpha, max atom move = 1 7.21924e-09 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86961 | 0.86961 | 0.86961 | 0.0 | 82.16 Neigh | 0.074097 | 0.074097 | 0.074097 | 0.0 | 7.00 Comm | 0.027761 | 0.027761 | 0.027761 | 0.0 | 2.62 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.02 Modify | 0.0010924 | 0.0010924 | 0.0010924 | 0.0 | 0.10 Other | | 0.08563 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 1515707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1515707 -330.43707 -330.43707 -52.169313 -114.55439 100.99914 -142.95269 -330.43707 0 1515800 -330.43747 -330.43747 -7.941841 -7.7388221 -4.0576354 -12.029065 -330.43747 0 1515900 -330.43748 -330.43748 1.8490886 -0.51375187 4.8619422 1.1990753 -330.43748 0 1516000 -330.43749 -330.43749 -2.8558586 -5.4107378 -2.6465881 -0.51025002 -330.43749 0 1516100 -330.43749 -330.43749 -0.22341087 -0.10847167 -0.19858855 -0.3631724 -330.43749 0 1516200 -330.43749 -330.43749 -0.11448375 -0.20895102 -0.085665233 -0.048835004 -330.43749 0 1516300 -330.43749 -330.43749 -0.089530176 -0.049286216 -0.1048083 -0.11449601 -330.43749 0 1516400 -330.43749 -330.43749 -0.061587317 -0.073591223 0.0063679604 -0.11753869 -330.43749 0 1516500 -330.43749 -330.43749 -8.9675257e-05 -0.00010257358 5.387157e-05 -0.00022032376 -330.43749 0 1516600 -330.43749 -330.43749 -1.2017114e-05 -9.2577662e-06 -1.5450812e-05 -1.1342762e-05 -330.43749 0 1516693 -330.43749 -330.43749 -4.448036e-08 -3.8607194e-08 -4.7114294e-08 -4.7719593e-08 -330.43749 0 Loop time of 1.29704 on 1 procs for 986 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 = -330.437071791 -330.437488294 -330.437488294 Force two-norm initial, final = 0.26831 1.16058e-10 Force max component initial, final = 0.177047 5.91038e-11 Final line search alpha, max atom move = 1 5.91038e-11 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0747 | 1.0747 | 1.0747 | 0.0 | 82.85 Neigh | 0.051759 | 0.051759 | 0.051759 | 0.0 | 3.99 Comm | 0.056319 | 0.056319 | 0.056319 | 0.0 | 4.34 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.02 Modify | 0.0011008 | 0.0011008 | 0.0011008 | 0.0 | 0.08 Other | | 0.113 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14786 ave 14786 max 14786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14786 Ave neighs/atom = 127.466 Neighbor list builds = 86 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1516693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1516693 -330.43163 -330.43163 108.24422 -106.86719 168.23417 263.36567 -330.43163 0 1516700 -330.43216 -330.43216 -41.150635 -75.229974 -31.716041 -16.505891 -330.43216 0 1516800 -330.43232 -330.43232 -0.48520194 0.729254 -0.97914954 -1.2057103 -330.43232 0 1516900 -330.43232 -330.43232 -0.17029111 -0.19615839 -0.21026414 -0.10445081 -330.43232 0 1517000 -330.43232 -330.43232 -0.18459655 -0.16642412 -0.33783512 -0.049530407 -330.43232 0 1517100 -330.43232 -330.43232 -0.0078801634 -0.0039943647 -0.0091033377 -0.010542788 -330.43232 0 1517200 -330.43232 -330.43232 0.00016492223 0.0007066601 0.00055226765 -0.00076416107 -330.43232 0 1517300 -330.43232 -330.43232 0.0001095027 0.00014625524 2.2850941e-05 0.00015940193 -330.43232 0 1517347 -330.43232 -330.43232 -6.2727245e-06 3.9063469e-05 -0.00011468481 5.6803167e-05 -330.43232 0 Loop time of 0.902483 on 1 procs for 654 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 = -330.431633072 -330.432323057 -330.432323057 Force two-norm initial, final = 0.421326 2.56596e-07 Force max component initial, final = 0.326161 1.42018e-07 Final line search alpha, max atom move = 1 1.42018e-07 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78924 | 0.78924 | 0.78924 | 0.0 | 87.45 Neigh | 0.018099 | 0.018099 | 0.018099 | 0.0 | 2.01 Comm | 0.01621 | 0.01621 | 0.01621 | 0.0 | 1.80 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.00064683 | 0.00064683 | 0.00064683 | 0.0 | 0.07 Other | | 0.07813 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 1517347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1517347 -330.40358 -330.40358 199.94146 -127.92628 206.24265 521.50803 -330.40358 0 1517400 -330.40577 -330.40577 -2.7501301 -6.9635938 -3.0757429 1.7889465 -330.40577 0 1517500 -330.40581 -330.40581 -0.0091519579 0.19019549 -0.044702323 -0.17294904 -330.40581 0 1517600 -330.40581 -330.40581 0.0028487114 -0.00043614498 -0.0040603904 0.013042669 -330.40581 0 1517655 -330.40581 -330.40581 0.0014967793 0.001362775 0.0015655131 0.0015620498 -330.40581 0 Loop time of 0.241123 on 1 procs for 308 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 = -330.403580645 -330.405807845 -330.405807845 Force two-norm initial, final = 0.737885 3.8314e-06 Force max component initial, final = 0.645906 1.93889e-06 Final line search alpha, max atom move = 1 1.93889e-06 Iterations, force evaluations = 308 616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18899 | 0.18899 | 0.18899 | 0.0 | 78.38 Neigh | 0.022548 | 0.022548 | 0.022548 | 0.0 | 9.35 Comm | 0.0079525 | 0.0079525 | 0.0079525 | 0.0 | 3.30 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.02 Modify | 0.00031209 | 0.00031209 | 0.00031209 | 0.0 | 0.13 Other | | 0.02127 | | | 8.82 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: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 1517655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1517655 -330.36151 -330.36151 235.18737 -149.67337 213.04282 642.19268 -330.36151 0 1517700 -330.36462 -330.36462 10.481714 -10.237914 17.350597 24.332459 -330.36462 0 1517800 -330.3647 -330.3647 2.0769285 0.90067772 6.0178518 -0.68774409 -330.3647 0 1517900 -330.3647 -330.3647 0.01980686 0.11637794 -0.033422325 -0.023535035 -330.3647 0 1518000 -330.3647 -330.3647 0.09489956 0.11060252 0.061173299 0.11292286 -330.3647 0 1518058 -330.3647 -330.3647 0.026912231 0.023512392 0.027630716 0.029593584 -330.3647 0 Loop time of 0.308169 on 1 procs for 403 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.361509883 -330.36470206 -330.36470206 Force two-norm initial, final = 0.890247 5.80506e-05 Force max component initial, final = 0.795488 3.66518e-05 Final line search alpha, max atom move = 1 3.66518e-05 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24875 | 0.24875 | 0.24875 | 0.0 | 80.72 Neigh | 0.021468 | 0.021468 | 0.021468 | 0.0 | 6.97 Comm | 0.0098329 | 0.0098329 | 0.0098329 | 0.0 | 3.19 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.03 Modify | 0.00037003 | 0.00037003 | 0.00037003 | 0.0 | 0.12 Other | | 0.02764 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 1518058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1518058 -330.407 -330.407 -182.98479 -36.420779 0.88469308 -513.41828 -330.407 0 1518100 -330.40931 -330.40931 -15.579749 -94.659059 42.287354 5.63246 -330.40931 0 1518200 -330.40938 -330.40938 1.4773244 1.2617161 1.4577212 1.7125359 -330.40938 0 1518300 -330.40938 -330.40938 -0.087968712 -0.50364811 -0.078467004 0.31820897 -330.40938 0 1518400 -330.40938 -330.40938 0.012749132 -0.023216253 0.098736752 -0.037273104 -330.40938 0 1518500 -330.40938 -330.40938 -0.00070997442 -0.0012482163 0.00080864754 -0.0016903545 -330.40938 0 1518600 -330.40938 -330.40938 -9.7454539e-06 -0.00020251369 0.00013002515 4.3252174e-05 -330.40938 0 1518700 -330.40938 -330.40938 -6.5756622e-05 -8.3780075e-05 -5.2264348e-05 -6.1225444e-05 -330.40938 0 1518800 -330.40938 -330.40938 -1.9103005e-07 -1.151852e-06 -1.7266688e-06 2.3054307e-06 -330.40938 0 1518900 -330.40938 -330.40938 2.7766881e-09 -1.0753781e-08 9.4958297e-09 9.5880156e-09 -330.40938 0 1518904 -330.40938 -330.40938 4.8982513e-09 4.6971417e-09 5.0106423e-09 4.9869698e-09 -330.40938 0 Loop time of 0.953952 on 1 procs for 846 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 = -330.407004644 -330.409379274 -330.409379274 Force two-norm initial, final = 0.665257 1.28809e-11 Force max component initial, final = 0.636073 6.20604e-12 Final line search alpha, max atom move = 1 6.20604e-12 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83668 | 0.83668 | 0.83668 | 0.0 | 87.71 Neigh | 0.025042 | 0.025042 | 0.025042 | 0.0 | 2.63 Comm | 0.026903 | 0.026903 | 0.026903 | 0.0 | 2.82 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00086737 | 0.00086737 | 0.00086737 | 0.0 | 0.09 Other | | 0.0643 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 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 : 1518904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1518904 -330.36199 -330.36199 221.16455 -171.35442 221.57249 613.27557 -330.36199 0 1519000 -330.36491 -330.36491 -3.5445514 -4.3504579 -2.4428604 -3.840336 -330.36491 0 1519100 -330.36492 -330.36492 0.65508695 1.2976808 -0.49027054 1.1578506 -330.36492 0 1519200 -330.36492 -330.36492 0.88419944 0.20588413 2.0350196 0.41169454 -330.36492 0 1519300 -330.36492 -330.36492 0.62857812 0.37183338 0.054111486 1.4597895 -330.36492 0 1519400 -330.36492 -330.36492 -0.014828078 0.0121039 -0.0027774759 -0.053810657 -330.36492 0 1519500 -330.36492 -330.36492 0.0025399223 0.0019401495 0.0027946363 0.0028849812 -330.36492 0 1519600 -330.36492 -330.36492 -0.00035841881 -0.00049312475 -0.00027621119 -0.00030592049 -330.36492 0 1519700 -330.36492 -330.36492 2.4780293e-09 1.4806304e-08 -1.037697e-09 -6.3345187e-09 -330.36492 0 1519751 -330.36492 -330.36492 -2.3366712e-09 2.6554483e-09 7.4617447e-10 -1.0411636e-08 -330.36492 0 Loop time of 1.00812 on 1 procs for 847 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 = -330.361992327 -330.364922325 -330.364922325 Force two-norm initial, final = 0.865306 1.58022e-11 Force max component initial, final = 0.759682 1.28951e-11 Final line search alpha, max atom move = 1 1.28951e-11 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86864 | 0.86864 | 0.86864 | 0.0 | 86.16 Neigh | 0.040666 | 0.040666 | 0.040666 | 0.0 | 4.03 Comm | 0.022936 | 0.022936 | 0.022936 | 0.0 | 2.28 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.02 Modify | 0.00089908 | 0.00089908 | 0.00089908 | 0.0 | 0.09 Other | | 0.0748 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 79 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1519751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1519751 -330.31436 -330.31436 213.83671 -160.12396 198.80045 602.83363 -330.31436 0 1519800 -330.31705 -330.31705 -6.3655079 -4.1392452 -2.2679374 -12.689341 -330.31705 0 1519900 -330.31711 -330.31711 1.056977 1.1011493 1.3986862 0.67109552 -330.31711 0 1520000 -330.31711 -330.31711 -0.10745548 -0.079730947 -0.16087918 -0.081756311 -330.31711 0 1520100 -330.31711 -330.31711 -0.017218691 -0.036094356 0.054415034 -0.069976752 -330.31711 0 1520200 -330.31711 -330.31711 -6.7370166e-06 -1.7625497e-05 7.040976e-06 -9.6265286e-06 -330.31711 0 1520300 -330.31711 -330.31711 3.1906721e-09 -6.0324925e-09 5.8145731e-09 9.7899357e-09 -330.31711 0 1520317 -330.31711 -330.31711 1.3610002e-09 -2.886226e-08 2.4250595e-08 8.694666e-09 -330.31711 0 Loop time of 0.586343 on 1 procs for 566 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 = -330.31436167 -330.317109331 -330.317109331 Force two-norm initial, final = 0.840654 6.08566e-11 Force max component initial, final = 0.746855 3.5772e-11 Final line search alpha, max atom move = 1 3.5772e-11 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.431 | 0.431 | 0.431 | 0.0 | 73.51 Neigh | 0.043823 | 0.043823 | 0.043823 | 0.0 | 7.47 Comm | 0.036096 | 0.036096 | 0.036096 | 0.0 | 6.16 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00061727 | 0.00061727 | 0.00061727 | 0.0 | 0.11 Other | | 0.07468 | | | 12.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 74 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1520317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1520317 -330.26877 -330.26877 196.64269 -126.25572 169.64306 546.54072 -330.26877 0 1520400 -330.27097 -330.27097 -1.4569634 -5.33551 0.75943187 0.20518808 -330.27097 0 1520500 -330.27098 -330.27098 1.6673782 3.2289296 1.8220705 -0.048865444 -330.27098 0 1520600 -330.27098 -330.27098 -0.057107634 0.12442914 -0.33846395 0.042711909 -330.27098 0 1520700 -330.27098 -330.27098 -0.043033684 -0.052204949 -0.053365264 -0.023530838 -330.27098 0 1520800 -330.27098 -330.27098 0.0031393042 0.013450975 -0.0097290157 0.0056959535 -330.27098 0 1520900 -330.27098 -330.27098 -1.2510477e-05 5.0079467e-05 -9.1799669e-05 4.1887716e-06 -330.27098 0 1521000 -330.27098 -330.27098 -5.5438163e-08 -1.7745548e-06 -1.8773833e-06 3.4856236e-06 -330.27098 0 1521100 -330.27098 -330.27098 -8.3210738e-10 1.2337374e-09 -9.0946576e-09 5.3645981e-09 -330.27098 0 1521167 -330.27098 -330.27098 1.9834748e-08 4.0731368e-08 6.9610561e-09 1.1811821e-08 -330.27098 0 Loop time of 0.906601 on 1 procs for 850 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 = -330.268765859 -330.270983635 -330.270983635 Force two-norm initial, final = 0.753031 5.42557e-11 Force max component initial, final = 0.677209 5.04861e-11 Final line search alpha, max atom move = 1 5.04861e-11 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72414 | 0.72414 | 0.72414 | 0.0 | 79.87 Neigh | 0.047111 | 0.047111 | 0.047111 | 0.0 | 5.20 Comm | 0.047384 | 0.047384 | 0.047384 | 0.0 | 5.23 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.02 Modify | 0.00082803 | 0.00082803 | 0.00082803 | 0.0 | 0.09 Other | | 0.08699 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14782 ave 14782 max 14782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14782 Ave neighs/atom = 127.431 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 : 1521167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1521167 -330.229 -330.229 173.697 -74.293775 136.87811 458.50667 -330.229 0 1521200 -330.23049 -330.23049 -22.447812 -30.28148 -28.514052 -8.5479027 -330.23049 0 1521300 -330.23055 -330.23055 0.074189426 1.2569751 1.1530308 -2.1874376 -330.23055 0 1521400 -330.23055 -330.23055 -0.037187689 0.037501659 0.040056328 -0.18912105 -330.23055 0 1521500 -330.23055 -330.23055 -0.010225593 -0.0082972272 -0.014070815 -0.0083087365 -330.23055 0 1521600 -330.23055 -330.23055 0.00033061638 0.0020841418 0.00048655031 -0.0015788429 -330.23055 0 1521700 -330.23055 -330.23055 -1.4423703e-05 -1.4005664e-05 -1.0140308e-05 -1.9125136e-05 -330.23055 0 1521800 -330.23055 -330.23055 -7.2580344e-06 -1.1929238e-05 -2.9683222e-06 -6.8765429e-06 -330.23055 0 1521900 -330.23055 -330.23055 -2.8035943e-07 -1.9838046e-07 -4.0245329e-07 -2.4024454e-07 -330.23055 0 1521960 -330.23055 -330.23055 1.9359041e-09 5.3774793e-10 4.3618433e-09 9.081211e-10 -330.23055 0 Loop time of 0.581002 on 1 procs for 793 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 = -330.228995209 -330.230546816 -330.230546816 Force two-norm initial, final = 0.622913 8.55168e-12 Force max component initial, final = 0.568204 5.40588e-12 Final line search alpha, max atom move = 1 5.40588e-12 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49188 | 0.49188 | 0.49188 | 0.0 | 84.66 Neigh | 0.016574 | 0.016574 | 0.016574 | 0.0 | 2.85 Comm | 0.017342 | 0.017342 | 0.017342 | 0.0 | 2.98 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.03 Modify | 0.0007627 | 0.0007627 | 0.0007627 | 0.0 | 0.13 Other | | 0.05428 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 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 : 1521960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1521960 -330.19784 -330.19784 141.53334 -22.67405 100.30124 346.97283 -330.19784 0 1522000 -330.19872 -330.19872 11.129609 43.098663 -10.932213 1.2223777 -330.19872 0 1522100 -330.19873 -330.19873 -9.8196065 -8.7574565 -12.587847 -8.1135161 -330.19873 0 1522200 -330.19874 -330.19874 -0.17583641 -0.25891153 -0.29316383 0.024566139 -330.19874 0 1522300 -330.19874 -330.19874 -0.058723464 -0.086042627 -0.0099707815 -0.080156984 -330.19874 0 1522400 -330.19874 -330.19874 -0.00019707286 -0.0042754294 0.0053498042 -0.0016655934 -330.19874 0 1522474 -330.19874 -330.19874 -4.2535016e-06 4.3984747e-06 -1.258366e-05 -4.5753199e-06 -330.19874 0 Loop time of 0.379423 on 1 procs for 514 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.197843588 -330.198740412 -330.198740412 Force two-norm initial, final = 0.466135 8.5455e-08 Force max component initial, final = 0.43004 1.89762e-08 Final line search alpha, max atom move = 1 1.89762e-08 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31454 | 0.31454 | 0.31454 | 0.0 | 82.90 Neigh | 0.018038 | 0.018038 | 0.018038 | 0.0 | 4.75 Comm | 0.011744 | 0.011744 | 0.011744 | 0.0 | 3.10 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.03 Modify | 0.0005033 | 0.0005033 | 0.0005033 | 0.0 | 0.13 Other | | 0.0345 | | | 9.09 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: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 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 : 1522474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1522474 -330.17705 -330.17705 95.223864 7.9259658 60.315671 217.42996 -330.17705 0 1522500 -330.1774 -330.1774 -22.648792 -22.193134 -2.887145 -42.866095 -330.1774 0 1522600 -330.17741 -330.17741 0.44211349 0.67553734 0.76547172 -0.1146686 -330.17741 0 1522700 -330.17741 -330.17741 0.28740387 0.11795697 0.077004296 0.66725033 -330.17741 0 1522800 -330.17741 -330.17741 0.016524093 -0.068027048 0.16762301 -0.050023683 -330.17741 0 1522900 -330.17741 -330.17741 0.00118281 0.00093368292 0.00091187169 0.0017028754 -330.17741 0 1523000 -330.17741 -330.17741 -1.605851e-06 7.9428006e-06 1.3706682e-05 -2.6467036e-05 -330.17741 0 1523100 -330.17741 -330.17741 1.346007e-08 3.7877993e-08 -6.3297588e-09 8.8319758e-09 -330.17741 0 1523167 -330.17741 -330.17741 -1.5376454e-09 4.9311956e-09 1.8195153e-09 -1.1363647e-08 -330.17741 0 Loop time of 1.04253 on 1 procs for 693 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 = -330.177048181 -330.177414363 -330.177414363 Force two-norm initial, final = 0.291317 2.15635e-11 Force max component initial, final = 0.269513 1.40855e-11 Final line search alpha, max atom move = 1 1.40855e-11 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9609 | 0.9609 | 0.9609 | 0.0 | 92.17 Neigh | 0.016983 | 0.016983 | 0.016983 | 0.0 | 1.63 Comm | 0.01521 | 0.01521 | 0.01521 | 0.0 | 1.46 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00063896 | 0.00063896 | 0.00063896 | 0.0 | 0.06 Other | | 0.04867 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 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 : 1523167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1523167 -330.16744 -330.16744 33.663301 6.5743613 18.817778 75.597763 -330.16744 0 1523200 -330.1675 -330.1675 -1.7422926 -1.7147108 -8.7532899 5.2411227 -330.1675 0 1523300 -330.1675 -330.1675 -0.35020719 -0.40890379 0.023633966 -0.66535175 -330.1675 0 1523400 -330.1675 -330.1675 -0.394934 -0.30139011 -0.19483181 -0.68858009 -330.1675 0 1523500 -330.1675 -330.1675 -0.20953038 -0.34951199 -0.12138755 -0.15769161 -330.1675 0 1523600 -330.1675 -330.1675 -0.035510112 -0.12750554 -0.108693 0.12966821 -330.1675 0 1523700 -330.1675 -330.1675 0.0019414883 -0.0014565359 -0.0003640898 0.0076450905 -330.1675 0 1523800 -330.1675 -330.1675 2.5678668e-05 4.5328598e-05 -1.6580785e-05 4.828819e-05 -330.1675 0 1523900 -330.1675 -330.1675 -2.2353372e-06 -2.3130288e-06 -2.1362911e-06 -2.2566918e-06 -330.1675 0 1523993 -330.1675 -330.1675 -8.0078385e-09 -5.1183234e-09 -1.2555591e-08 -6.3496015e-09 -330.1675 0 Loop time of 0.838638 on 1 procs for 826 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 = -330.167444678 -330.167502557 -330.167502557 Force two-norm initial, final = 0.102144 1.93964e-11 Force max component initial, final = 0.0937134 1.55648e-11 Final line search alpha, max atom move = 1 1.55648e-11 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75513 | 0.75513 | 0.75513 | 0.0 | 90.04 Neigh | 0.0079317 | 0.0079317 | 0.0079317 | 0.0 | 0.95 Comm | 0.017368 | 0.017368 | 0.017368 | 0.0 | 2.07 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.02 Modify | 0.0007422 | 0.0007422 | 0.0007422 | 0.0 | 0.09 Other | | 0.05732 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14761 ave 14761 max 14761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14761 Ave neighs/atom = 127.25 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 : 1523993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1523993 -330.16926 -330.16926 -35.745502 -14.849052 -22.570243 -69.81721 -330.16926 0 1524000 -330.1693 -330.1693 -1.8982115 -1.5210154 2.4894677 -6.6630868 -330.1693 0 1524100 -330.16931 -330.16931 0.84075807 1.0407913 2.2271881 -0.74570521 -330.16931 0 1524200 -330.16931 -330.16931 0.55964345 0.89497922 -0.12543262 0.90938377 -330.16931 0 1524300 -330.16931 -330.16931 0.11262271 0.14653584 0.23212896 -0.040796674 -330.16931 0 1524400 -330.16931 -330.16931 0.0044804726 -0.051885252 -0.020096636 0.085423305 -330.16931 0 1524500 -330.16931 -330.16931 0.003248921 0.0030051186 0.0039653325 0.0027763119 -330.16931 0 1524600 -330.16931 -330.16931 3.943575e-06 1.6913757e-06 -3.1223924e-05 4.1363273e-05 -330.16931 0 1524700 -330.16931 -330.16931 -4.9040734e-08 -1.7836706e-06 -1.5110829e-06 3.1476312e-06 -330.16931 0 1524744 -330.16931 -330.16931 -6.1639176e-08 -5.2899407e-08 -1.0182229e-07 -3.0195827e-08 -330.16931 0 Loop time of 1.09864 on 1 procs for 751 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 = -330.169263065 -330.169308207 -330.169308207 Force two-norm initial, final = 0.0967799 9.93156e-10 Force max component initial, final = 0.08655 2.43429e-10 Final line search alpha, max atom move = 1 2.43429e-10 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95381 | 0.95381 | 0.95381 | 0.0 | 86.82 Neigh | 0.016678 | 0.016678 | 0.016678 | 0.0 | 1.52 Comm | 0.043718 | 0.043718 | 0.043718 | 0.0 | 3.98 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.01 Modify | 0.00070858 | 0.00070858 | 0.00070858 | 0.0 | 0.06 Other | | 0.08357 | | | 7.61 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: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 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 : 1524744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1524744 -330.18238 -330.18238 -96.966909 -21.588033 -62.333452 -206.97924 -330.18238 0 1524800 -330.1827 -330.1827 3.8455751 7.0483511 -3.1179766 7.6063508 -330.1827 0 1524900 -330.18271 -330.18271 -0.28766479 -1.858236 -1.8952978 2.8905394 -330.18271 0 1525000 -330.18271 -330.18271 -0.01182546 -0.20665712 0.030165753 0.14101499 -330.18271 0 1525100 -330.18271 -330.18271 -0.0001033365 -0.00060562923 -0.0021886287 0.0024842484 -330.18271 0 1525200 -330.18271 -330.18271 -1.2998848e-07 4.7468767e-06 3.1765623e-06 -8.3134045e-06 -330.18271 0 1525287 -330.18271 -330.18271 3.3897946e-08 1.9326792e-08 3.5471427e-08 4.689562e-08 -330.18271 0 Loop time of 0.552393 on 1 procs for 543 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 = -330.182377595 -330.182706075 -330.182706075 Force two-norm initial, final = 0.279238 8.42553e-11 Force max component initial, final = 0.256577 5.81333e-11 Final line search alpha, max atom move = 1 5.81333e-11 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48002 | 0.48002 | 0.48002 | 0.0 | 86.90 Neigh | 0.022268 | 0.022268 | 0.022268 | 0.0 | 4.03 Comm | 0.01173 | 0.01173 | 0.01173 | 0.0 | 2.12 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00049639 | 0.00049639 | 0.00049639 | 0.0 | 0.09 Other | | 0.03779 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 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 : 1525287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1525287 -330.2062 -330.2062 -142.42187 1.6805774 -99.325427 -329.62075 -330.2062 0 1525300 -330.20694 -330.20694 37.148878 66.563536 0.62640639 44.256691 -330.20694 0 1525400 -330.20704 -330.20704 -1.2821188 -2.2160806 -3.5295145 1.8992386 -330.20704 0 1525500 -330.20704 -330.20704 -0.23857733 0.40417265 -0.4923003 -0.62760434 -330.20704 0 1525600 -330.20704 -330.20704 -0.14578518 -0.20229875 -0.041278843 -0.19377794 -330.20704 0 1525700 -330.20704 -330.20704 -0.0023285159 0.0070303438 -0.016251875 0.0022359831 -330.20704 0 1525800 -330.20704 -330.20704 0.00042695318 0.00036641825 0.0004731351 0.00044130617 -330.20704 0 1525900 -330.20704 -330.20704 -1.1435377e-05 6.0450926e-06 1.3009031e-05 -5.3360256e-05 -330.20704 0 1526000 -330.20704 -330.20704 -3.6171527e-10 6.9356685e-09 7.3279114e-09 -1.5348726e-08 -330.20704 0 1526036 -330.20704 -330.20704 4.0103045e-09 4.2278092e-09 1.131626e-09 6.6714783e-09 -330.20704 0 Loop time of 0.606885 on 1 procs for 749 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 = -330.206200056 -330.207037616 -330.207037616 Force two-norm initial, final = 0.442441 3.04379e-11 Force max component initial, final = 0.408574 8.26972e-12 Final line search alpha, max atom move = 1 8.26972e-12 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47777 | 0.47777 | 0.47777 | 0.0 | 78.73 Neigh | 0.061367 | 0.061367 | 0.061367 | 0.0 | 10.11 Comm | 0.016733 | 0.016733 | 0.016733 | 0.0 | 2.76 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.02 Modify | 0.00070453 | 0.00070453 | 0.00070453 | 0.0 | 0.12 Other | | 0.05016 | | | 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: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 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 : 1526036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1526036 -330.23939 -330.23939 -174.1219 46.035254 -132.27619 -436.12476 -330.23939 0 1526100 -330.24083 -330.24083 5.3048703 36.118938 -9.173937 -11.03039 -330.24083 0 1526200 -330.24088 -330.24088 0.18227992 -0.20346599 0.28394904 0.46635672 -330.24088 0 1526300 -330.24088 -330.24088 -0.05403996 0.002835914 0.64075516 -0.80571096 -330.24088 0 1526400 -330.24088 -330.24088 -0.086964159 0.054799007 -0.44302095 0.12732947 -330.24088 0 1526500 -330.24088 -330.24088 0.0070619872 0.0091286242 -0.0054500167 0.017507354 -330.24088 0 1526600 -330.24088 -330.24088 0.0037445623 0.0027252858 0.0017918778 0.0067165234 -330.24088 0 1526700 -330.24088 -330.24088 0.019582736 -0.0050101431 0.030573296 0.033185056 -330.24088 0 1526767 -330.24088 -330.24088 -0.0038242201 -0.0053165481 -0.0062979414 0.00014182902 -330.24088 0 Loop time of 1.11935 on 1 procs for 731 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 = -330.239392728 -330.240880994 -330.240880994 Force two-norm initial, final = 0.588116 1.04118e-05 Force max component initial, final = 0.540525 7.80467e-06 Final line search alpha, max atom move = 1 7.80467e-06 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92066 | 0.92066 | 0.92066 | 0.0 | 82.25 Neigh | 0.052769 | 0.052769 | 0.052769 | 0.0 | 4.71 Comm | 0.032954 | 0.032954 | 0.032954 | 0.0 | 2.94 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00070906 | 0.00070906 | 0.00070906 | 0.0 | 0.06 Other | | 0.1121 | | | 10.02 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: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 1526767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1526767 -330.27971 -330.27971 -197.31994 93.356259 -161.19796 -524.11811 -330.27971 0 1526800 -330.28179 -330.28179 -8.2005551 -33.013377 -31.500331 39.912042 -330.28179 0 1526900 -330.28189 -330.28189 0.3534221 0.49619456 0.15782639 0.40624535 -330.28189 0 1527000 -330.2819 -330.2819 0.084807497 0.34830438 0.3049318 -0.39881369 -330.2819 0 1527100 -330.2819 -330.2819 0.5291125 0.66655809 0.093071806 0.82770761 -330.2819 0 1527200 -330.2819 -330.2819 -0.0014709989 -0.085544931 -0.13568005 0.21681198 -330.2819 0 1527300 -330.2819 -330.2819 0.038102029 0.094238796 0.031834618 -0.011767327 -330.2819 0 1527400 -330.2819 -330.2819 0.0069003441 0.032411767 -0.018842769 0.0071320351 -330.2819 0 1527500 -330.2819 -330.2819 -8.0769466e-05 0.0011409477 -0.0047080531 0.0033247969 -330.2819 0 1527600 -330.2819 -330.2819 1.5164579e-08 -3.8549282e-07 3.817246e-07 4.9261959e-08 -330.2819 0 1527700 -330.2819 -330.2819 -1.552684e-08 -8.0237783e-09 -4.0551609e-08 1.9948671e-09 -330.2819 0 1527720 -330.2819 -330.2819 -7.6220501e-09 -6.3681926e-09 -1.0839284e-08 -5.6586739e-09 -330.2819 0 Loop time of 1.69614 on 1 procs for 953 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 = -330.279708899 -330.281897372 -330.281897372 Force two-norm initial, final = 0.713117 1.8675e-11 Force max component initial, final = 0.64949 1.34307e-11 Final line search alpha, max atom move = 1 1.34307e-11 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4004 | 1.4004 | 1.4004 | 0.0 | 82.57 Neigh | 0.047922 | 0.047922 | 0.047922 | 0.0 | 2.83 Comm | 0.085495 | 0.085495 | 0.085495 | 0.0 | 5.04 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.01 Modify | 0.0011559 | 0.0011559 | 0.0011559 | 0.0 | 0.07 Other | | 0.1609 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 62 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1527720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1527720 -330.32399 -330.32399 -214.97072 127.11661 -187.12565 -584.90311 -330.32399 0 1527800 -330.32675 -330.32675 -5.4614496 -4.7233641 -4.1302549 -7.5307299 -330.32675 0 1527900 -330.32678 -330.32678 -0.41135138 -0.63379719 -0.32877856 -0.27147838 -330.32678 0 1528000 -330.32678 -330.32678 -0.15646338 -0.90157191 0.26474368 0.16743808 -330.32678 0 1528100 -330.32678 -330.32678 -0.27886209 -0.10775893 -0.55943185 -0.1693955 -330.32678 0 1528200 -330.32678 -330.32678 -0.0036904471 -0.019064268 -0.010951507 0.018944433 -330.32678 0 1528300 -330.32678 -330.32678 -0.00056042426 -0.0025173628 0.0098677113 -0.0090316213 -330.32678 0 1528366 -330.32678 -330.32678 0.0046535505 -0.0015817591 0.060826976 -0.045284566 -330.32678 0 Loop time of 0.671449 on 1 procs for 646 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 = -330.323988256 -330.326783386 -330.326783386 Force two-norm initial, final = 0.802962 9.87896e-05 Force max component initial, final = 0.724699 7.53583e-05 Final line search alpha, max atom move = 1 7.53583e-05 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48253 | 0.48253 | 0.48253 | 0.0 | 71.86 Neigh | 0.086707 | 0.086707 | 0.086707 | 0.0 | 12.91 Comm | 0.017636 | 0.017636 | 0.017636 | 0.0 | 2.63 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00070977 | 0.00070977 | 0.00070977 | 0.0 | 0.11 Other | | 0.08375 | | | 12.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 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 : 1528366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1528366 -330.368 -330.368 -221.15913 144.68631 -208.60277 -599.56092 -330.368 0 1528400 -330.37092 -330.37092 -15.811475 -39.788837 -6.6039221 -1.0416678 -330.37092 0 1528500 -330.37106 -330.37106 0.90006007 0.31054221 -2.5417765 4.9314145 -330.37106 0 1528600 -330.37106 -330.37106 0.080616932 0.096625268 0.38902944 -0.24380391 -330.37106 0 1528700 -330.37106 -330.37106 -0.096917937 -0.10723957 -0.03740224 -0.146112 -330.37106 0 1528800 -330.37106 -330.37106 0.025655242 -0.05260988 0.11559396 0.013981647 -330.37106 0 1528900 -330.37106 -330.37106 2.1311335e-05 -6.8972741e-05 9.1007403e-05 4.1899344e-05 -330.37106 0 1529000 -330.37106 -330.37106 1.7536029e-05 2.523896e-05 -6.7298527e-06 3.409898e-05 -330.37106 0 1529100 -330.37106 -330.37106 8.8613888e-08 1.0045307e-07 6.8803725e-08 9.6584874e-08 -330.37106 0 1529191 -330.37106 -330.37106 5.8714685e-10 -7.0126522e-10 -2.4563807e-09 4.9190865e-09 -330.37106 0 Loop time of 0.919584 on 1 procs for 825 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 = -330.368001686 -330.371063681 -330.371063681 Force two-norm initial, final = 0.83292 9.74544e-12 Force max component initial, final = 0.74273 6.09481e-12 Final line search alpha, max atom move = 1 6.09481e-12 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7627 | 0.7627 | 0.7627 | 0.0 | 82.94 Neigh | 0.037815 | 0.037815 | 0.037815 | 0.0 | 4.11 Comm | 0.022043 | 0.022043 | 0.022043 | 0.0 | 2.40 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00088096 | 0.00088096 | 0.00088096 | 0.0 | 0.10 Other | | 0.09599 | | | 10.44 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: 14795 ave 14795 max 14795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14795 Ave neighs/atom = 127.543 Neighbor list builds = 90 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1529191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1529191 -330.40593 -330.40593 -204.26472 151.72777 -220.99356 -543.52837 -330.40593 0 1529200 -330.40796 -330.40796 21.29578 18.665248 62.358073 -17.135981 -330.40796 0 1529300 -330.4086 -330.4086 21.140443 33.495739 10.008276 19.917314 -330.4086 0 1529400 -330.40863 -330.40863 0.97527391 1.5996006 0.25608021 1.0701409 -330.40863 0 1529500 -330.40863 -330.40863 0.16531332 0.038387219 0.55697284 -0.099420107 -330.40863 0 1529600 -330.40863 -330.40863 -0.11597404 -0.83670051 -0.46156612 0.95034452 -330.40863 0 1529700 -330.40863 -330.40863 0.0030668223 0.006038002 0.014779947 -0.011617482 -330.40863 0 1529788 -330.40863 -330.40863 0.0039316416 0.0049618939 0.0016156905 0.0052173405 -330.40863 0 Loop time of 0.513309 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 = -330.405925263 -330.408631212 -330.408631212 Force two-norm initial, final = 0.774624 9.44718e-06 Force max component initial, final = 0.673195 6.46313e-06 Final line search alpha, max atom move = 1 6.46313e-06 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40713 | 0.40713 | 0.40713 | 0.0 | 79.31 Neigh | 0.041122 | 0.041122 | 0.041122 | 0.0 | 8.01 Comm | 0.017309 | 0.017309 | 0.017309 | 0.0 | 3.37 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00062156 | 0.00062156 | 0.00062156 | 0.0 | 0.12 Other | | 0.04703 | | | 9.16 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: 14791 ave 14791 max 14791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14791 Ave neighs/atom = 127.509 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 : 1529788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1529788 -330.43018 -330.43018 -151.32586 153.26347 -216.51183 -390.72921 -330.43018 0 1529800 -330.43144 -330.43144 -71.401204 11.056804 -92.669195 -132.59122 -330.43144 0 1529900 -330.43179 -330.43179 -3.5546249 -14.582546 1.6410746 2.2775968 -330.43179 0 1530000 -330.4318 -330.4318 1.9901304 0.90921885 1.1441507 3.9170216 -330.4318 0 1530100 -330.4318 -330.4318 1.3003106 0.038341319 2.2978728 1.5647177 -330.4318 0 1530200 -330.4318 -330.4318 -1.0364542 -0.83677116 -2.3371396 0.064548088 -330.4318 0 1530300 -330.4318 -330.4318 0.02701677 -0.083903398 0.19025821 -0.025304507 -330.4318 0 1530400 -330.4318 -330.4318 0.0021927288 0.0082086681 0.020105096 -0.021735577 -330.4318 0 1530500 -330.4318 -330.4318 0.024675705 0.027602032 0.023128174 0.02329691 -330.4318 0 1530600 -330.4318 -330.4318 -8.9393913e-06 0.00028236862 0.00051385099 -0.00082303779 -330.4318 0 1530700 -330.4318 -330.4318 -5.6312754e-07 -7.571502e-07 -6.5670294e-07 -2.7552948e-07 -330.4318 0 1530800 -330.4318 -330.4318 5.5969335e-09 -3.3382796e-08 -9.9932009e-09 6.0166797e-08 -330.4318 0 1530835 -330.4318 -330.4318 -1.9114715e-08 -4.1049123e-08 6.3079152e-09 -2.2602937e-08 -330.4318 0 Loop time of 1.00458 on 1 procs for 1047 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 = -330.430184308 -330.431803894 -330.431803894 Force two-norm initial, final = 0.602146 5.97596e-11 Force max component initial, final = 0.48386 5.08096e-11 Final line search alpha, max atom move = 1 5.08096e-11 Iterations, force evaluations = 1047 2094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83889 | 0.83889 | 0.83889 | 0.0 | 83.51 Neigh | 0.041639 | 0.041639 | 0.041639 | 0.0 | 4.14 Comm | 0.027055 | 0.027055 | 0.027055 | 0.0 | 2.69 Output | 0.00032425 | 0.00032425 | 0.00032425 | 0.0 | 0.03 Modify | 0.0010562 | 0.0010562 | 0.0010562 | 0.0 | 0.11 Other | | 0.09561 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14789 ave 14789 max 14789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14789 Ave neighs/atom = 127.491 Neighbor list builds = 102 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1530835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1530835 -330.43278 -330.43278 -47.465051 156.54648 -185.93662 -113.00502 -330.43278 0 1530900 -330.4331 -330.4331 -3.1878122 9.7290643 0.60290609 -19.895407 -330.4331 0 1531000 -330.43311 -330.43311 -8.3613394 1.2441696 -14.4141 -11.914087 -330.43311 0 1531100 -330.43311 -330.43311 -3.6036806 -4.4853033 -3.4828119 -2.8429266 -330.43311 0 1531200 -330.43311 -330.43311 -0.4249898 -0.36047063 -0.56036919 -0.35412958 -330.43311 0 1531300 -330.43311 -330.43311 0.042591163 -0.022224949 0.050621122 0.099377317 -330.43311 0 1531400 -330.43311 -330.43311 0.051548323 0.1312158 0.10262379 -0.079194631 -330.43311 0 1531500 -330.43311 -330.43311 -0.016392708 0.0797811 -0.046111784 -0.082847441 -330.43311 0 1531600 -330.43311 -330.43311 0.0024710627 0.086279514 -0.039136181 -0.039730145 -330.43311 0 1531614 -330.43311 -330.43311 0.0014570271 -0.002844549 0.0042027763 0.003012854 -330.43311 0 Loop time of 0.907783 on 1 procs for 779 steps with 116 atoms 67.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.432780963 -330.433110959 -330.433110959 Force two-norm initial, final = 0.337107 1.1921e-05 Force max component initial, final = 0.230224 5.20477e-06 Final line search alpha, max atom move = 1 5.20477e-06 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76693 | 0.76693 | 0.76693 | 0.0 | 84.48 Neigh | 0.019247 | 0.019247 | 0.019247 | 0.0 | 2.12 Comm | 0.030687 | 0.030687 | 0.030687 | 0.0 | 3.38 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.02 Modify | 0.00080323 | 0.00080323 | 0.00080323 | 0.0 | 0.09 Other | | 0.08995 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 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 : 1531614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1531614 -330.40713 -330.40713 157.75861 211.92852 -132.40403 393.75135 -330.40713 0 1531700 -330.4086 -330.4086 -7.3386781 -10.368043 -4.4170115 -7.2309798 -330.4086 0 1531800 -330.40861 -330.40861 -1.5456736 -2.8845208 0.26299225 -2.0154921 -330.40861 0 1531900 -330.40862 -330.40862 -0.3630783 -0.78091158 0.031480207 -0.33980352 -330.40862 0 1532000 -330.40862 -330.40862 0.37246978 0.089053875 1.0239292 0.0044262329 -330.40862 0 1532100 -330.40862 -330.40862 0.051861813 -0.20013138 0.20588215 0.14983467 -330.40862 0 1532200 -330.40862 -330.40862 0.21829989 0.27181079 -0.13572887 0.51881774 -330.40862 0 1532300 -330.40862 -330.40862 0.34658625 0.203466 0.4341334 0.40215934 -330.40862 0 1532400 -330.40862 -330.40862 0.34098257 0.34478506 0.30489362 0.37326902 -330.40862 0 1532500 -330.40862 -330.40862 -0.0072942753 -0.00019603448 -0.0036378967 -0.018048895 -330.40862 0 1532600 -330.40862 -330.40862 0.0001083025 -4.0161426e-05 0.00015114763 0.00021392129 -330.40862 0 1532693 -330.40862 -330.40862 -4.5271049e-07 1.917115e-06 1.9698082e-06 -5.2450546e-06 -330.40862 0 Loop time of 1.65853 on 1 procs for 1079 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 = -330.407134161 -330.40861699 -330.40861699 Force two-norm initial, final = 0.59569 7.68677e-09 Force max component initial, final = 0.487515 6.49334e-09 Final line search alpha, max atom move = 1 6.49334e-09 Iterations, force evaluations = 1079 2158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4252 | 1.4252 | 1.4252 | 0.0 | 85.93 Neigh | 0.085929 | 0.085929 | 0.085929 | 0.0 | 5.18 Comm | 0.040991 | 0.040991 | 0.040991 | 0.0 | 2.47 Output | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.01 Modify | 0.00105 | 0.00105 | 0.00105 | 0.0 | 0.06 Other | | 0.1051 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 88 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1532693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1532693 -330.35194 -330.35194 360.71185 251.33907 -81.318997 912.11548 -330.35194 0 1532700 -330.35621 -330.35621 -33.508608 -6.9856675 -7.8697295 -85.670427 -330.35621 0 1532800 -330.35804 -330.35804 -0.64418072 -0.46447162 -0.15988258 -1.308188 -330.35804 0 1532900 -330.35806 -330.35806 0.84762705 1.2853478 1.2819447 -0.024411326 -330.35806 0 1533000 -330.35806 -330.35806 0.5221484 -0.13986459 1.1207661 0.58554366 -330.35806 0 1533100 -330.35806 -330.35806 0.012147201 0.11676159 -0.08876263 0.0084426395 -330.35806 0 1533200 -330.35806 -330.35806 0.1535523 0.31338996 0.20050375 -0.053236789 -330.35806 0 1533300 -330.35806 -330.35806 0.0068771256 0.0014479346 -0.0070451025 0.026228545 -330.35806 0 1533347 -330.35806 -330.35806 -0.0191901 -0.02221419 -0.016850208 -0.018505903 -330.35806 0 Loop time of 0.96928 on 1 procs for 654 steps with 116 atoms 52.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.351943406 -330.358056872 -330.358056872 Force two-norm initial, final = 1.21873 4.5589e-05 Force max component initial, final = 1.12946 2.7515e-05 Final line search alpha, max atom move = 1 2.7515e-05 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76724 | 0.76724 | 0.76724 | 0.0 | 79.16 Neigh | 0.064663 | 0.064663 | 0.064663 | 0.0 | 6.67 Comm | 0.032108 | 0.032108 | 0.032108 | 0.0 | 3.31 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00060797 | 0.00060797 | 0.00060797 | 0.0 | 0.06 Other | | 0.1045 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14763 ave 14763 max 14763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14763 Ave neighs/atom = 127.267 Neighbor list builds = 94 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1533347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1533347 -330.27702 -330.27702 455.55138 207.77558 -33.502097 1192.3807 -330.27702 0 1533400 -330.28661 -330.28661 -3.2899124 -3.3069553 -7.9014207 1.3386388 -330.28661 0 1533500 -330.28678 -330.28678 0.09254647 5.9076984 -7.6675089 2.0374499 -330.28678 0 1533600 -330.28678 -330.28678 -1.7395168 -2.1806764 0.094229399 -3.1321036 -330.28678 0 1533700 -330.28678 -330.28678 0.010079295 0.15565731 -0.49483129 0.36941187 -330.28678 0 1533800 -330.28678 -330.28678 -0.020224649 -0.02761934 -0.043584513 0.010529906 -330.28678 0 1533900 -330.28678 -330.28678 -6.2258845e-05 0.0027676216 -0.00091309532 -0.0020413028 -330.28678 0 1533915 -330.28678 -330.28678 5.1998379e-06 0.00013728957 7.8843414e-05 -0.00020053347 -330.28678 0 Loop time of 0.863604 on 1 procs for 568 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 = -330.27702442 -330.286778237 -330.286778237 Force two-norm initial, final = 1.55706 3.78938e-07 Force max component initial, final = 1.47689 2.48317e-07 Final line search alpha, max atom move = 1 2.48317e-07 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71466 | 0.71466 | 0.71466 | 0.0 | 82.75 Neigh | 0.073134 | 0.073134 | 0.073134 | 0.0 | 8.47 Comm | 0.029382 | 0.029382 | 0.029382 | 0.0 | 3.40 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.01 Modify | 0.00052071 | 0.00052071 | 0.00052071 | 0.0 | 0.06 Other | | 0.04581 | | | 5.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3426 ave 3426 max 3426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 Neighbor list builds = 82 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1533915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1533915 -330.19132 -330.19132 488.57406 137.75533 4.4135719 1323.5533 -330.19132 0 1534000 -330.2028 -330.2028 -6.1084881 -5.2670082 -6.2569318 -6.8015242 -330.2028 0 1534100 -330.20287 -330.20287 0.30545664 0.31477167 0.29712837 0.30446989 -330.20287 0 1534200 -330.20287 -330.20287 0.16366718 0.13506653 0.16330579 0.19262922 -330.20287 0 1534300 -330.20287 -330.20287 0.034568216 -0.063023116 0.27392441 -0.10719664 -330.20287 0 1534400 -330.20287 -330.20287 0.0019218434 -0.00056479711 0.0092866106 -0.0029562832 -330.20287 0 1534492 -330.20287 -330.20287 3.124776e-05 -0.0001927467 -0.00018234793 0.00046883791 -330.20287 0 Loop time of 0.706263 on 1 procs for 577 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 = -330.191320259 -330.202868145 -330.202868145 Force two-norm initial, final = 1.71255 6.7448e-07 Force max component initial, final = 1.63988 5.80739e-07 Final line search alpha, max atom move = 1 5.80739e-07 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60286 | 0.60286 | 0.60286 | 0.0 | 85.36 Neigh | 0.036004 | 0.036004 | 0.036004 | 0.0 | 5.10 Comm | 0.026769 | 0.026769 | 0.026769 | 0.0 | 3.79 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.01 Modify | 0.00055981 | 0.00055981 | 0.00055981 | 0.0 | 0.08 Other | | 0.03998 | | | 5.66 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: 14740 ave 14740 max 14740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14740 Ave neighs/atom = 127.069 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 : 1534492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1534492 -330.10193 -330.10193 485.71901 67.392614 27.968396 1361.796 -330.10193 0 1534500 -330.11086 -330.11086 611.80197 612.83826 1012.4337 210.134 -330.11086 0 1534600 -330.11372 -330.11372 -16.126201 -35.637423 -1.5465351 -11.194645 -330.11372 0 1534700 -330.11375 -330.11375 0.80884434 1.7616896 0.71388728 -0.049043866 -330.11375 0 1534800 -330.11375 -330.11375 1.0051111 0.99352939 -0.93565684 2.9574606 -330.11375 0 1534900 -330.11375 -330.11375 -0.03482537 -0.059707289 -0.012190837 -0.032577986 -330.11375 0 1534950 -330.11375 -330.11375 -0.0022196523 0.010352893 0.014983826 -0.031995676 -330.11375 0 Loop time of 0.495784 on 1 procs for 458 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 = -330.10192642 -330.113749313 -330.113749313 Force two-norm initial, final = 1.75484 8.31752e-05 Force max component initial, final = 1.68784 3.96465e-05 Final line search alpha, max atom move = 1 3.96465e-05 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39537 | 0.39537 | 0.39537 | 0.0 | 79.75 Neigh | 0.046179 | 0.046179 | 0.046179 | 0.0 | 9.31 Comm | 0.011461 | 0.011461 | 0.011461 | 0.0 | 2.31 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00037956 | 0.00037956 | 0.00037956 | 0.0 | 0.08 Other | | 0.04229 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 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 : 1534950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1534950 -330.01429 -330.01429 465.02738 14.849648 42.179098 1338.0534 -330.01429 0 1535000 -330.0251 -330.0251 -5.0423264 -8.4780951 -8.2502318 1.6013479 -330.0251 0 1535100 -330.02535 -330.02535 2.2622251 -0.1619785 -1.3324215 8.2810752 -330.02535 0 1535200 -330.02535 -330.02535 0.77630635 1.6699287 0.009936463 0.6490539 -330.02535 0 1535300 -330.02535 -330.02535 0.56834736 0.67242313 1.2832782 -0.25065921 -330.02535 0 1535400 -330.02535 -330.02535 0.0044574849 0.0046421352 0.0032402526 0.0054900667 -330.02535 0 1535432 -330.02535 -330.02535 0.0042913943 0.0048274969 0.0050631207 0.0029835652 -330.02535 0 Loop time of 0.780778 on 1 procs for 482 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 = -330.014285926 -330.02534964 -330.02534964 Force two-norm initial, final = 1.72157 1.09564e-05 Force max component initial, final = 1.659 6.27959e-06 Final line search alpha, max atom move = 1 6.27959e-06 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64134 | 0.64134 | 0.64134 | 0.0 | 82.14 Neigh | 0.048379 | 0.048379 | 0.048379 | 0.0 | 6.20 Comm | 0.04416 | 0.04416 | 0.04416 | 0.0 | 5.66 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.01 Modify | 0.0004828 | 0.0004828 | 0.0004828 | 0.0 | 0.06 Other | | 0.04632 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 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 : 1535432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1535432 -329.93259 -329.93259 435.82617 -12.156212 51.634585 1268.0001 -329.93259 0 1535500 -329.94215 -329.94215 -3.3251709 0.52230663 -4.3277947 -6.1700247 -329.94215 0 1535600 -329.94225 -329.94225 -0.57330846 2.016788 -4.9442339 1.2075206 -329.94225 0 1535700 -329.94225 -329.94225 -0.71671004 -0.30573385 -0.84592139 -0.99847489 -329.94225 0 1535800 -329.94225 -329.94225 -0.45775944 -0.43566862 -0.43645814 -0.50115155 -329.94225 0 1535900 -329.94225 -329.94225 -0.00060982682 0.0050425944 -0.0071730734 0.00030099852 -329.94225 0 1536000 -329.94225 -329.94225 -0.00011594348 0.00037206565 -0.00027692902 -0.00044296707 -329.94225 0 1536100 -329.94225 -329.94225 -1.1968154e-06 1.2588126e-06 1.3590434e-06 -6.2083023e-06 -329.94225 0 1536150 -329.94225 -329.94225 4.8939156e-07 -2.5570201e-07 7.7491857e-07 9.4895813e-07 -329.94225 0 Loop time of 0.733689 on 1 procs for 718 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 = -329.932591473 -329.942251276 -329.942251276 Force two-norm initial, final = 1.63059 1.73301e-09 Force max component initial, final = 1.5727 1.17678e-09 Final line search alpha, max atom move = 1 1.17678e-09 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56029 | 0.56029 | 0.56029 | 0.0 | 76.37 Neigh | 0.069966 | 0.069966 | 0.069966 | 0.0 | 9.54 Comm | 0.029833 | 0.029833 | 0.029833 | 0.0 | 4.07 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.02 Modify | 0.00065279 | 0.00065279 | 0.00065279 | 0.0 | 0.09 Other | | 0.07283 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 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 : 1536150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1536150 -329.85975 -329.85975 394.3069 -26.867675 53.125033 1156.6634 -329.85975 0 1536200 -329.86746 -329.86746 42.059903 54.613002 50.864346 20.702362 -329.86746 0 1536300 -329.8676 -329.8676 1.8311452 3.5622061 -1.9428076 3.874037 -329.8676 0 1536400 -329.86761 -329.86761 -0.67445792 -0.9425943 -0.39285281 -0.68792665 -329.86761 0 1536500 -329.86761 -329.86761 -0.040780207 -0.029364237 -0.14568459 0.052708207 -329.86761 0 1536600 -329.86761 -329.86761 -0.075072957 -0.081895339 -0.245316 0.10199247 -329.86761 0 1536700 -329.86761 -329.86761 -0.00057608214 -0.00070512519 -6.0332596e-06 -0.001017088 -329.86761 0 1536800 -329.86761 -329.86761 0.00013429475 0.00024180986 0.00082831265 -0.00066723826 -329.86761 0 1536900 -329.86761 -329.86761 -2.3462569e-05 -2.5263736e-05 -2.9623985e-05 -1.5499986e-05 -329.86761 0 1537000 -329.86761 -329.86761 2.4271891e-09 -6.7226903e-10 9.8327187e-09 -1.8788825e-09 -329.86761 0 1537038 -329.86761 -329.86761 -1.0953737e-08 -1.1873499e-08 -1.0835414e-08 -1.0152299e-08 -329.86761 0 Loop time of 1.1118 on 1 procs for 888 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 = -329.859751011 -329.867606481 -329.867606481 Force two-norm initial, final = 1.48703 2.40158e-11 Force max component initial, final = 1.4351 1.47392e-11 Final line search alpha, max atom move = 1 1.47392e-11 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96528 | 0.96528 | 0.96528 | 0.0 | 86.82 Neigh | 0.048004 | 0.048004 | 0.048004 | 0.0 | 4.32 Comm | 0.021263 | 0.021263 | 0.021263 | 0.0 | 1.91 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.00084019 | 0.00084019 | 0.00084019 | 0.0 | 0.08 Other | | 0.07622 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 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 : 1537038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1537038 -329.797 -329.797 336.51682 -44.958194 43.567415 1010.9412 -329.797 0 1537100 -329.80281 -329.80281 1.7916449 4.7936377 1.7120322 -1.1307352 -329.80281 0 1537200 -329.8029 -329.8029 1.1406511 0.78501049 1.1702589 1.466684 -329.8029 0 1537300 -329.8029 -329.8029 0.62184377 0.76544817 0.34325617 0.75682696 -329.8029 0 1537400 -329.8029 -329.8029 0.045212671 -0.018135275 0.12171084 0.032062445 -329.8029 0 1537500 -329.8029 -329.8029 -0.013509275 -0.0050817599 -0.019415744 -0.016030322 -329.8029 0 1537600 -329.8029 -329.8029 0.00017364819 -2.88346e-06 -2.5403858e-05 0.00054923187 -329.8029 0 1537700 -329.8029 -329.8029 -2.3262116e-08 7.2916648e-07 -1.4079858e-06 6.0903293e-07 -329.8029 0 1537800 -329.8029 -329.8029 6.6965199e-09 3.2969267e-08 -1.2315156e-07 1.1027185e-07 -329.8029 0 1537829 -329.8029 -329.8029 1.6579287e-08 -1.8785628e-09 1.8984234e-08 3.2632191e-08 -329.8029 0 Loop time of 0.975063 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 = -329.797001709 -329.802901981 -329.802901981 Force two-norm initial, final = 1.29977 4.74142e-11 Force max component initial, final = 1.25471 4.04961e-11 Final line search alpha, max atom move = 1 4.04961e-11 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83465 | 0.83465 | 0.83465 | 0.0 | 85.60 Neigh | 0.022331 | 0.022331 | 0.022331 | 0.0 | 2.29 Comm | 0.034064 | 0.034064 | 0.034064 | 0.0 | 3.49 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.02 Modify | 0.00071144 | 0.00071144 | 0.00071144 | 0.0 | 0.07 Other | | 0.08316 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 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 : 1537829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1537829 -329.74429 -329.74429 270.48495 -61.827749 28.044152 845.23844 -329.74429 0 1537900 -329.74833 -329.74833 0.83507987 -4.0522063 2.5979953 3.9594507 -329.74833 0 1538000 -329.74837 -329.74837 -0.19954854 -0.12102111 -0.37780174 -0.099822755 -329.74837 0 1538100 -329.74837 -329.74837 -1.0361387 -0.33737621 -2.0677577 -0.70328231 -329.74837 0 1538200 -329.74837 -329.74837 0.72929763 0.80108884 0.62863151 0.75817254 -329.74837 0 1538300 -329.74837 -329.74837 0.022136188 0.029698667 0.016256491 0.020453405 -329.74837 0 1538400 -329.74837 -329.74837 0.0016778081 0.00093797121 0.0090471481 -0.0049516951 -329.74837 0 1538500 -329.74837 -329.74837 0.00018036968 0.0017773678 -0.00084144862 -0.00039481009 -329.74837 0 1538600 -329.74837 -329.74837 1.4639336e-07 -5.6354877e-06 5.4713264e-06 6.0334134e-07 -329.74837 0 1538700 -329.74837 -329.74837 -7.393544e-10 -6.6444918e-09 2.5843201e-09 1.8421084e-09 -329.74837 0 1538702 -329.74837 -329.74837 4.0475458e-09 2.2020153e-08 -3.415578e-09 -6.4619375e-09 -329.74837 0 Loop time of 0.840449 on 1 procs for 873 steps with 116 atoms 81.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.744289017 -329.748372482 -329.748372482 Force two-norm initial, final = 1.08774 2.93013e-11 Force max component initial, final = 1.04935 2.73475e-11 Final line search alpha, max atom move = 1 2.73475e-11 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70731 | 0.70731 | 0.70731 | 0.0 | 84.16 Neigh | 0.031166 | 0.031166 | 0.031166 | 0.0 | 3.71 Comm | 0.021085 | 0.021085 | 0.021085 | 0.0 | 2.51 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.02 Modify | 0.00086331 | 0.00086331 | 0.00086331 | 0.0 | 0.10 Other | | 0.07985 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 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 : 1538702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1538702 -329.70129 -329.70129 208.31446 -63.315749 14.043417 674.21571 -329.70129 0 1538800 -329.70387 -329.70387 -11.529854 -6.4161046 -28.396848 0.22339052 -329.70387 0 1538900 -329.70388 -329.70388 -1.7663939 -0.76688849 -1.4332787 -3.0990146 -329.70388 0 1539000 -329.70388 -329.70388 0.17484516 -0.69687824 1.1034731 0.11794065 -329.70388 0 1539100 -329.70388 -329.70388 0.013786386 -0.039116359 0.08209045 -0.0016149324 -329.70388 0 1539200 -329.70388 -329.70388 0.022038734 0.0036236569 -0.075981114 0.13847366 -329.70388 0 1539300 -329.70388 -329.70388 0.22865288 0.25143087 0.1311676 0.30336017 -329.70388 0 1539400 -329.70388 -329.70388 0.0074515554 -0.0041466245 -0.0093792992 0.03588059 -329.70388 0 1539500 -329.70388 -329.70388 0.00015818543 -0.0034390662 0.001523888 0.0023897345 -329.70388 0 1539600 -329.70388 -329.70388 5.1175413e-05 3.0312726e-05 -5.649944e-05 0.00017971295 -329.70388 0 1539700 -329.70388 -329.70388 1.9807038e-08 -1.4941629e-06 1.0340838e-06 5.1950022e-07 -329.70388 0 1539763 -329.70388 -329.70388 2.9747107e-09 -6.2840379e-08 7.5690176e-08 -3.925665e-09 -329.70388 0 Loop time of 1.60258 on 1 procs for 1061 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 = -329.701289512 -329.70388147 -329.70388147 Force two-norm initial, final = 0.868711 1.43834e-10 Force max component initial, final = 0.83722 9.40052e-11 Final line search alpha, max atom move = 1 9.40052e-11 Iterations, force evaluations = 1061 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3904 | 1.3904 | 1.3904 | 0.0 | 86.76 Neigh | 0.038869 | 0.038869 | 0.038869 | 0.0 | 2.43 Comm | 0.03983 | 0.03983 | 0.03983 | 0.0 | 2.49 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.01 Modify | 0.0009973 | 0.0009973 | 0.0009973 | 0.0 | 0.06 Other | | 0.1323 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14657 ave 14657 max 14657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14657 Ave neighs/atom = 126.353 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 : 1539763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1539763 -329.66805 -329.66805 156.19876 -42.420778 4.767272 506.24978 -329.66805 0 1539800 -329.66943 -329.66943 18.852058 -12.019699 4.5444366 64.031438 -329.66943 0 1539900 -329.66952 -329.66952 -2.089375 -2.1968965 -1.6051106 -2.4661179 -329.66952 0 1540000 -329.66952 -329.66952 -0.41989926 -0.59252357 -0.23579854 -0.43137565 -329.66952 0 1540100 -329.66952 -329.66952 0.058779463 0.060894362 0.20971027 -0.094266244 -329.66952 0 1540200 -329.66952 -329.66952 -0.0012262223 -0.0011365873 -0.0034763727 0.00093429321 -329.66952 0 1540300 -329.66952 -329.66952 -0.0001052944 6.5649487e-07 -0.0001552676 -0.00016127211 -329.66952 0 1540400 -329.66952 -329.66952 -3.8711391e-06 -5.564574e-06 -9.1526942e-08 -5.9573163e-06 -329.66952 0 1540500 -329.66952 -329.66952 -3.9090424e-07 -4.3807414e-07 -4.0312442e-07 -3.3151417e-07 -329.66952 0 1540600 -329.66952 -329.66952 -2.4189193e-08 4.8914699e-08 -3.5945218e-08 -8.5537059e-08 -329.66952 0 1540644 -329.66952 -329.66952 -6.8182517e-09 -9.7294054e-10 -8.4867095e-09 -1.0995105e-08 -329.66952 0 Loop time of 1.24147 on 1 procs for 881 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 = -329.668051243 -329.669521959 -329.669521959 Force two-norm initial, final = 0.651733 1.82305e-11 Force max component initial, final = 0.628757 1.3655e-11 Final line search alpha, max atom move = 1 1.3655e-11 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0562 | 1.0562 | 1.0562 | 0.0 | 85.08 Neigh | 0.037295 | 0.037295 | 0.037295 | 0.0 | 3.00 Comm | 0.055716 | 0.055716 | 0.055716 | 0.0 | 4.49 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.02 Modify | 0.00099206 | 0.00099206 | 0.00099206 | 0.0 | 0.08 Other | | 0.09103 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14659 ave 14659 max 14659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14659 Ave neighs/atom = 126.371 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 : 1540644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1540644 -329.64512 -329.64512 111.20736 -8.4453893 0.037264363 342.03021 -329.64512 0 1540700 -329.6458 -329.6458 -28.063619 -26.158667 -22.563001 -35.46919 -329.6458 0 1540800 -329.64581 -329.64581 -0.14994314 1.0609579 -0.79991409 -0.71087326 -329.64581 0 1540900 -329.64581 -329.64581 -0.028779459 -0.049414975 0.12637515 -0.16329856 -329.64581 0 1541000 -329.64581 -329.64581 -0.0019883339 0.02998342 -0.03583248 -0.00011594143 -329.64581 0 1541011 -329.64581 -329.64581 0.0002172493 0.0033673561 -0.0036868311 0.00097122289 -329.64581 0 Loop time of 0.690887 on 1 procs for 367 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.645120628 -329.645805779 -329.645805779 Force two-norm initial, final = 0.439212 1.5389e-05 Force max component initial, final = 0.424856 4.58015e-06 Final line search alpha, max atom move = 1 4.58015e-06 Iterations, force evaluations = 367 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49581 | 0.49581 | 0.49581 | 0.0 | 71.76 Neigh | 0.045553 | 0.045553 | 0.045553 | 0.0 | 6.59 Comm | 0.026701 | 0.026701 | 0.026701 | 0.0 | 3.86 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.01 Modify | 0.00042081 | 0.00042081 | 0.00042081 | 0.0 | 0.06 Other | | 0.1223 | | | 17.71 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: 14655 ave 14655 max 14655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14655 Ave neighs/atom = 126.336 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 : 1541011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1541011 -329.63325 -329.63325 61.835848 11.347278 -1.4821297 175.6424 -329.63325 0 1541100 -329.63344 -329.63344 0.13748855 0.22781729 0.061335184 0.12331318 -329.63344 0 1541200 -329.63344 -329.63344 0.19648933 0.040609183 0.20965521 0.33920359 -329.63344 0 1541300 -329.63344 -329.63344 0.19638885 0.43873428 0.03749036 0.11294191 -329.63344 0 1541400 -329.63344 -329.63344 0.23787143 0.32304832 0.081733763 0.30883221 -329.63344 0 1541500 -329.63344 -329.63344 0.022845254 -0.020665542 0.028655784 0.06054552 -329.63344 0 1541600 -329.63344 -329.63344 3.6307405e-05 0.0003734414 0.00025447609 -0.00051899527 -329.63344 0 1541700 -329.63344 -329.63344 -1.8693507e-06 -2.9812211e-06 -2.137879e-06 -4.8895204e-07 -329.63344 0 1541800 -329.63344 -329.63344 -1.802046e-10 -3.1677061e-09 -3.787617e-09 6.4147093e-09 -329.63344 0 1541810 -329.63344 -329.63344 1.3586003e-09 2.678921e-09 3.1070723e-09 -1.7101922e-09 -329.63344 0 Loop time of 1.211 on 1 procs for 799 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 = -329.633245059 -329.633439447 -329.633439447 Force two-norm initial, final = 0.226424 8.6739e-12 Force max component initial, final = 0.218197 3.86014e-12 Final line search alpha, max atom move = 1 3.86014e-12 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0745 | 1.0745 | 1.0745 | 0.0 | 88.73 Neigh | 0.011114 | 0.011114 | 0.011114 | 0.0 | 0.92 Comm | 0.021722 | 0.021722 | 0.021722 | 0.0 | 1.79 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.01 Modify | 0.00092125 | 0.00092125 | 0.00092125 | 0.0 | 0.08 Other | | 0.1026 | | | 8.47 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: 14651 ave 14651 max 14651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14651 Ave neighs/atom = 126.302 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 : 1541810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1541810 -329.63286 -329.63286 1.765211 1.6259909 -1.0724577 4.7420997 -329.63286 0 1541900 -329.63287 -329.63287 0.066709002 0.068155699 0.0076237647 0.12434754 -329.63287 0 1542000 -329.63287 -329.63287 0.0096943396 0.0067399036 0.009470877 0.012872238 -329.63287 0 1542100 -329.63287 -329.63287 0.0040215709 0.00072326902 0.0057716028 0.0055698408 -329.63287 0 1542200 -329.63287 -329.63287 -0.00032851177 -0.0014500085 -0.0010491271 0.0015136003 -329.63287 0 1542300 -329.63287 -329.63287 1.6544502e-09 1.2532335e-07 -1.624415e-07 4.2081498e-08 -329.63287 0 1542352 -329.63287 -329.63287 2.2741749e-09 3.9898146e-09 -1.4270382e-10 2.9754138e-09 -329.63287 0 Loop time of 0.885107 on 1 procs for 542 steps with 116 atoms 53.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.632859477 -329.632873085 -329.632873085 Force two-norm initial, final = 0.0167496 1.00294e-11 Force max component initial, final = 0.00616297 4.95675e-12 Final line search alpha, max atom move = 1 4.95675e-12 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71181 | 0.71181 | 0.71181 | 0.0 | 80.42 Neigh | 0.0031762 | 0.0031762 | 0.0031762 | 0.0 | 0.36 Comm | 0.059127 | 0.059127 | 0.059127 | 0.0 | 6.68 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.00065422 | 0.00065422 | 0.00065422 | 0.0 | 0.07 Other | | 0.1102 | | | 12.45 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: 14671 ave 14671 max 14671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14671 Ave neighs/atom = 126.474 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1542352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1542352 -329.64396 -329.64396 -57.244857 -10.56506 -0.20298795 -160.96652 -329.64396 0 1542400 -329.64412 -329.64412 7.1052682 6.2026858 10.561204 4.5519148 -329.64412 0 1542500 -329.64412 -329.64412 1.3781947 2.0455727 1.6450773 0.44393408 -329.64412 0 1542600 -329.64412 -329.64412 0.1858298 0.2125564 -0.011420605 0.35635362 -329.64412 0 1542700 -329.64412 -329.64412 0.04823632 0.016235504 0.077758593 0.050714862 -329.64412 0 1542800 -329.64412 -329.64412 3.8807702e-05 0.0010056664 -0.00062301865 -0.00026622466 -329.64412 0 1542900 -329.64412 -329.64412 9.1058075e-06 5.2409763e-06 -1.9742669e-05 4.1819115e-05 -329.64412 0 1543000 -329.64412 -329.64412 1.6894588e-07 1.8389544e-07 1.6378789e-07 1.5915431e-07 -329.64412 0 1543025 -329.64412 -329.64412 -1.445683e-07 -8.479401e-07 -1.4793145e-08 4.2902833e-07 -329.64412 0 Loop time of 0.958394 on 1 procs for 673 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 = -329.643956175 -329.644122992 -329.644122992 Force two-norm initial, final = 0.207369 1.18935e-09 Force max component initial, final = 0.199977 1.05339e-09 Final line search alpha, max atom move = 1 1.05339e-09 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80792 | 0.80792 | 0.80792 | 0.0 | 84.30 Neigh | 0.055343 | 0.055343 | 0.055343 | 0.0 | 5.77 Comm | 0.030838 | 0.030838 | 0.030838 | 0.0 | 3.22 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.01 Modify | 0.00080895 | 0.00080895 | 0.00080895 | 0.0 | 0.08 Other | | 0.06334 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14679 ave 14679 max 14679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14679 Ave neighs/atom = 126.543 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 : 1543025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1543025 -329.66616 -329.66616 -102.66037 4.9041837 -0.45478993 -312.4305 -329.66616 0 1543100 -329.66676 -329.66676 -0.92962548 3.7235842 -10.084652 3.5721915 -329.66676 0 1543200 -329.66677 -329.66677 -1.0067435 -0.56739911 -0.17327631 -2.279555 -329.66677 0 1543300 -329.66677 -329.66677 -0.2101302 -0.65762081 0.084210575 -0.05698037 -329.66677 0 1543400 -329.66677 -329.66677 0.024258013 0.19693435 -0.19493734 0.070777032 -329.66677 0 1543500 -329.66677 -329.66677 0.0070214001 -0.026349182 -0.011852848 0.059266231 -329.66677 0 1543600 -329.66677 -329.66677 0.0092111428 0.013434614 0.013700827 0.00049798736 -329.66677 0 1543700 -329.66677 -329.66677 0.0018296103 0.002643226 0.00058696668 0.0022586383 -329.66677 0 1543800 -329.66677 -329.66677 0.00029560379 0.00022218417 9.3785505e-05 0.00057084169 -329.66677 0 1543900 -329.66677 -329.66677 -8.4083446e-09 6.4262717e-09 -1.9915581e-08 -1.1735725e-08 -329.66677 0 1543915 -329.66677 -329.66677 -8.3570353e-09 -2.0683022e-08 -1.1556556e-08 7.1684723e-09 -329.66677 0 Loop time of 1.28045 on 1 procs for 890 steps with 116 atoms 62.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.666159928 -329.666770078 -329.666770078 Force two-norm initial, final = 0.401166 3.52859e-11 Force max component initial, final = 0.388129 2.56915e-11 Final line search alpha, max atom move = 1 2.56915e-11 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0956 | 1.0956 | 1.0956 | 0.0 | 85.56 Neigh | 0.019441 | 0.019441 | 0.019441 | 0.0 | 1.52 Comm | 0.065995 | 0.065995 | 0.065995 | 0.0 | 5.15 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.01 Modify | 0.0010161 | 0.0010161 | 0.0010161 | 0.0 | 0.08 Other | | 0.09826 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 1543915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1543915 -329.69882 -329.69882 -140.31291 36.515927 -3.3618488 -454.0928 -329.69882 0 1544000 -329.70011 -329.70011 -8.0657176 -9.0267268 -7.7177171 -7.452709 -329.70011 0 1544100 -329.70013 -329.70013 -0.19647001 -0.20154258 0.30114344 -0.6890109 -329.70013 0 1544200 -329.70013 -329.70013 -0.0023592903 -0.35821217 0.57588888 -0.22475457 -329.70013 0 1544300 -329.70013 -329.70013 0.015678728 0.01227697 0.013461546 0.021297669 -329.70013 0 1544400 -329.70013 -329.70013 -0.00013329718 -0.00011885446 -0.0001071944 -0.00017384269 -329.70013 0 1544500 -329.70013 -329.70013 -1.0851008e-06 -4.2210213e-06 -2.12954e-06 3.0952588e-06 -329.70013 0 1544600 -329.70013 -329.70013 1.9496801e-08 -2.245779e-09 -2.8280713e-08 8.9016895e-08 -329.70013 0 1544645 -329.70013 -329.70013 8.66762e-10 -2.5046226e-09 2.3153854e-09 2.7895232e-09 -329.70013 0 Loop time of 0.744302 on 1 procs for 730 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 = -329.698823304 -329.700133298 -329.700133298 Force two-norm initial, final = 0.58463 6.33623e-12 Force max component initial, final = 0.564061 3.46527e-12 Final line search alpha, max atom move = 1 3.46527e-12 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60732 | 0.60732 | 0.60732 | 0.0 | 81.60 Neigh | 0.046352 | 0.046352 | 0.046352 | 0.0 | 6.23 Comm | 0.021598 | 0.021598 | 0.021598 | 0.0 | 2.90 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.00084472 | 0.00084472 | 0.00084472 | 0.0 | 0.11 Other | | 0.06802 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14693 ave 14693 max 14693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14693 Ave neighs/atom = 126.664 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 : 1544645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1544645 -329.74147 -329.74147 -183.34342 56.108617 -10.440181 -595.69868 -329.74147 0 1544700 -329.74371 -329.74371 11.750917 3.735272 18.708094 12.809386 -329.74371 0 1544800 -329.74377 -329.74377 -1.200121 -0.50318619 -1.7845963 -1.3125805 -329.74377 0 1544900 -329.74377 -329.74377 -0.40693888 -0.16956517 -0.51158063 -0.53967085 -329.74377 0 1545000 -329.74377 -329.74377 0.074958987 0.077865835 0.071517865 0.07549326 -329.74377 0 1545100 -329.74377 -329.74377 0.00013671455 -0.00037254004 0.00075514614 2.7537542e-05 -329.74377 0 1545200 -329.74377 -329.74377 0.0020318072 0.00071135722 0.0027996363 0.0025844281 -329.74377 0 1545300 -329.74377 -329.74377 1.077348e-06 -9.2878465e-06 6.0112524e-06 6.508638e-06 -329.74377 0 1545337 -329.74377 -329.74377 -3.9499617e-06 3.568994e-06 -1.1839435e-05 -3.5794444e-06 -329.74377 0 Loop time of 1.01939 on 1 procs for 692 steps with 116 atoms 63.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.741466863 -329.743770678 -329.743770678 Force two-norm initial, final = 0.76766 1.67144e-08 Force max component initial, final = 0.739863 1.47023e-08 Final line search alpha, max atom move = 1 1.47023e-08 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80802 | 0.80802 | 0.80802 | 0.0 | 79.26 Neigh | 0.055143 | 0.055143 | 0.055143 | 0.0 | 5.41 Comm | 0.020717 | 0.020717 | 0.020717 | 0.0 | 2.03 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.01 Modify | 0.00081921 | 0.00081921 | 0.00081921 | 0.0 | 0.08 Other | | 0.1345 | | | 13.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1545337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1545337 -329.79416 -329.79416 -236.86293 52.337625 -22.273231 -740.65318 -329.79416 0 1545400 -329.79773 -329.79773 3.9931581 19.835581 -16.666796 8.8106894 -329.79773 0 1545500 -329.7978 -329.7978 2.2366919 -0.57793075 1.2227067 6.0652996 -329.7978 0 1545600 -329.7978 -329.7978 1.326124 1.7740807 2.8982682 -0.69397694 -329.7978 0 1545700 -329.7978 -329.7978 -0.78459788 0.93200038 0.74479118 -4.0305852 -329.7978 0 1545800 -329.7978 -329.7978 0.0022544945 0.029470548 0.040818857 -0.063525922 -329.7978 0 1545887 -329.7978 -329.7978 0.048967483 0.03936943 0.047941623 0.059591395 -329.7978 0 Loop time of 0.52212 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 = -329.794161831 -329.79780477 -329.79780477 Force two-norm initial, final = 0.95263 0.000113873 Force max component initial, final = 0.919738 7.40079e-05 Final line search alpha, max atom move = 1 7.40079e-05 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41374 | 0.41374 | 0.41374 | 0.0 | 79.24 Neigh | 0.039196 | 0.039196 | 0.039196 | 0.0 | 7.51 Comm | 0.017156 | 0.017156 | 0.017156 | 0.0 | 3.29 Output | 9.346e-05 | 9.346e-05 | 9.346e-05 | 0.0 | 0.02 Modify | 0.00065327 | 0.00065327 | 0.00065327 | 0.0 | 0.13 Other | | 0.05128 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 88 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1545887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1545887 -329.85748 -329.85748 -295.57242 32.302898 -36.526987 -882.49317 -329.85748 0 1545900 -329.86218 -329.86218 -85.117015 -22.778858 -31.779728 -200.79246 -329.86218 0 1546000 -329.86276 -329.86276 -2.649059 -1.711581 -7.3417057 1.1061097 -329.86276 0 1546100 -329.86278 -329.86278 0.38446027 0.67800091 0.5228967 -0.047516814 -329.86278 0 1546200 -329.86278 -329.86278 0.76893886 -0.75736672 1.5830283 1.4811549 -329.86278 0 1546300 -329.86278 -329.86278 0.79440806 1.0859856 0.71600523 0.58123338 -329.86278 0 1546400 -329.86278 -329.86278 0.03726802 0.085930246 -0.22214812 0.24802193 -329.86278 0 1546500 -329.86278 -329.86278 0.0024716459 0.003069609 0.0032135841 0.0011317445 -329.86278 0 1546600 -329.86278 -329.86278 -0.0001668119 -0.00039754734 -0.00038888441 0.00028599604 -329.86278 0 1546700 -329.86278 -329.86278 3.027772e-07 3.5588086e-07 3.6914606e-07 1.8330469e-07 -329.86278 0 1546735 -329.86278 -329.86278 -1.1716027e-08 1.5620593e-08 -2.9733987e-08 -2.1034686e-08 -329.86278 0 Loop time of 1.04326 on 1 procs for 848 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 = -329.857477517 -329.862778589 -329.862778589 Force two-norm initial, final = 1.13326 5.24669e-11 Force max component initial, final = 1.09563 3.69052e-11 Final line search alpha, max atom move = 1 3.69052e-11 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85666 | 0.85666 | 0.85666 | 0.0 | 82.11 Neigh | 0.049621 | 0.049621 | 0.049621 | 0.0 | 4.76 Comm | 0.041912 | 0.041912 | 0.041912 | 0.0 | 4.02 Output | 0.00021839 | 0.00021839 | 0.00021839 | 0.0 | 0.02 Modify | 0.00096393 | 0.00096393 | 0.00096393 | 0.0 | 0.09 Other | | 0.09388 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 109 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 : 1546735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1546735 -329.93186 -329.93186 -346.13655 12.242337 -46.948688 -1003.7033 -329.93186 0 1546800 -329.9388 -329.9388 3.0962899 6.4586793 0.28314756 2.5470429 -329.9388 0 1546900 -329.93892 -329.93892 0.93814275 0.955239 2.7420303 -0.88284101 -329.93892 0 1547000 -329.93892 -329.93892 0.14534961 0.257654 0.17496828 0.0034265339 -329.93892 0 1547100 -329.93892 -329.93892 1.0141929 0.8640994 1.057837 1.1206423 -329.93892 0 1547200 -329.93892 -329.93892 -0.031364738 -0.06385598 0.03456531 -0.064803544 -329.93892 0 1547300 -329.93892 -329.93892 -0.032102138 -0.0088773029 -0.029787419 -0.057641692 -329.93892 0 1547400 -329.93892 -329.93892 -0.0023635788 -0.0051325326 -0.006321234 0.0043630301 -329.93892 0 1547459 -329.93892 -329.93892 -4.1145212e-06 -0.00047724723 0.00045668717 8.2164955e-06 -329.93892 0 Loop time of 1.065 on 1 procs for 724 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 = -329.93185686 -329.938922091 -329.938922091 Force two-norm initial, final = 1.28873 9.63459e-07 Force max component initial, final = 1.24575 5.92049e-07 Final line search alpha, max atom move = 1 5.92049e-07 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86413 | 0.86413 | 0.86413 | 0.0 | 81.14 Neigh | 0.065441 | 0.065441 | 0.065441 | 0.0 | 6.14 Comm | 0.022361 | 0.022361 | 0.022361 | 0.0 | 2.10 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.01 Modify | 0.00083613 | 0.00083613 | 0.00083613 | 0.0 | 0.08 Other | | 0.1121 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 1547459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1547459 -330.01636 -330.01636 -375.70667 3.09453 -47.373532 -1082.841 -330.01636 0 1547500 -330.02462 -330.02462 20.845925 -11.656256 41.448079 32.745951 -330.02462 0 1547600 -330.02492 -330.02492 -1.6718599 -0.9008997 -2.8772721 -1.2374079 -330.02492 0 1547700 -330.02493 -330.02493 3.0418068 6.10523 2.9024308 0.11775974 -330.02493 0 1547800 -330.02493 -330.02493 0.46464187 1.1998425 -0.048286434 0.24236954 -330.02493 0 1547900 -330.02493 -330.02493 -0.42184985 -0.43844817 -0.90226064 0.075159262 -330.02493 0 1548000 -330.02493 -330.02493 -0.11447985 -0.0031365104 -0.2570663 -0.083236739 -330.02493 0 1548100 -330.02493 -330.02493 -0.23685933 -0.010269866 -0.06368834 -0.63661977 -330.02493 0 1548200 -330.02493 -330.02493 0.0028175247 0.0070693267 0.0014785957 -9.5348252e-05 -330.02493 0 1548300 -330.02493 -330.02493 0.00041120771 0.00041006012 0.00051898023 0.00030458277 -330.02493 0 1548400 -330.02493 -330.02493 3.3553967e-06 3.150065e-06 -1.2213427e-05 1.9129552e-05 -330.02493 0 1548500 -330.02493 -330.02493 3.085025e-07 -2.824515e-07 2.811564e-07 9.2680261e-07 -330.02493 0 1548600 -330.02493 -330.02493 2.3525331e-08 2.3917461e-08 2.6405874e-08 2.0252658e-08 -330.02493 0 1548635 -330.02493 -330.02493 -2.9271263e-09 -1.5670047e-08 -1.2815947e-08 1.9704615e-08 -330.02493 0 Loop time of 1.32873 on 1 procs for 1176 steps with 116 atoms 72.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.016362792 -330.024934853 -330.024934853 Force two-norm initial, final = 1.39141 4.44736e-11 Force max component initial, final = 1.34353 2.44528e-11 Final line search alpha, max atom move = 1 2.44528e-11 Iterations, force evaluations = 1176 2352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0812 | 1.0812 | 1.0812 | 0.0 | 81.37 Neigh | 0.052437 | 0.052437 | 0.052437 | 0.0 | 3.95 Comm | 0.030273 | 0.030273 | 0.030273 | 0.0 | 2.28 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.02 Modify | 0.0012398 | 0.0012398 | 0.0012398 | 0.0 | 0.09 Other | | 0.1633 | | | 12.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14700 ave 14700 max 14700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14700 Ave neighs/atom = 126.724 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 : 1548635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1548635 -330.10781 -330.10781 -386.33129 -7.4239932 -39.350653 -1112.2192 -330.10781 0 1548700 -330.11725 -330.11725 4.9002204 3.7904027 1.9618373 8.9484212 -330.11725 0 1548800 -330.11738 -330.11738 -1.2785123 -5.4724098 -2.7459087 4.3827816 -330.11738 0 1548900 -330.11738 -330.11738 1.2713785 0.38830734 1.4517759 1.9740522 -330.11738 0 1549000 -330.11738 -330.11738 1.0964995 2.1117955 1.0396717 0.13803141 -330.11738 0 1549100 -330.11738 -330.11738 -0.045864715 -0.030772855 -0.042621131 -0.064200157 -330.11738 0 1549200 -330.11738 -330.11738 0.00057440224 -0.00094227082 0.0063824765 -0.003716999 -330.11738 0 1549248 -330.11738 -330.11738 2.5664045e-05 -3.4496027e-05 -1.8811777e-05 0.00013029994 -330.11738 0 Loop time of 0.785711 on 1 procs for 613 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 = -330.107809686 -330.117377174 -330.117377174 Force two-norm initial, final = 1.43104 3.61854e-07 Force max component initial, final = 1.37951 1.61648e-07 Final line search alpha, max atom move = 1 1.61648e-07 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64497 | 0.64497 | 0.64497 | 0.0 | 82.09 Neigh | 0.042179 | 0.042179 | 0.042179 | 0.0 | 5.37 Comm | 0.017697 | 0.017697 | 0.017697 | 0.0 | 2.25 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.01 Modify | 0.00064826 | 0.00064826 | 0.00064826 | 0.0 | 0.08 Other | | 0.08011 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 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 : 1549248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1549248 -330.20121 -330.20121 -385.96154 -36.616436 -27.064849 -1094.2033 -330.20121 0 1549300 -330.21086 -330.21086 -4.7265962 -20.419679 39.640339 -33.400448 -330.21086 0 1549400 -330.21112 -330.21112 -0.027124359 0.6318724 -0.28452854 -0.42871694 -330.21112 0 1549500 -330.21113 -330.21113 -0.0025326008 -0.06731902 -0.056407046 0.11612826 -330.21113 0 1549600 -330.21113 -330.21113 0.0018948005 -0.020234474 0.0024716485 0.023447227 -330.21113 0 1549700 -330.21113 -330.21113 0.01235421 0.0080561124 0.016602883 0.012403635 -330.21113 0 1549800 -330.21113 -330.21113 1.7742764e-05 1.4148791e-05 2.8357922e-05 1.0721578e-05 -330.21113 0 1549900 -330.21113 -330.21113 3.0521966e-07 1.1263345e-05 -6.7807348e-06 -3.5669511e-06 -330.21113 0 1550000 -330.21113 -330.21113 7.8255795e-10 -4.3051926e-09 3.9226454e-09 2.730221e-09 -330.21113 0 1550100 -330.21113 -330.21113 2.6424432e-09 2.8073166e-09 5.1498933e-09 -2.9880376e-11 -330.21113 0 1550102 -330.21113 -330.21113 -3.5649411e-10 6.3320086e-10 -6.6246263e-09 4.9219431e-09 -330.21113 0 Loop time of 1.10477 on 1 procs for 854 steps with 116 atoms 61.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.201208626 -330.211127076 -330.211127076 Force two-norm initial, final = 1.4107 1.14646e-11 Force max component initial, final = 1.3567 8.21116e-12 Final line search alpha, max atom move = 1 8.21116e-12 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90459 | 0.90459 | 0.90459 | 0.0 | 81.88 Neigh | 0.044306 | 0.044306 | 0.044306 | 0.0 | 4.01 Comm | 0.061307 | 0.061307 | 0.061307 | 0.0 | 5.55 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.02 Modify | 0.00082517 | 0.00082517 | 0.00082517 | 0.0 | 0.07 Other | | 0.09355 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14753 ave 14753 max 14753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14753 Ave neighs/atom = 127.181 Neighbor list builds = 82 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1550102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1550102 -330.29042 -330.29042 -369.91599 -80.614396 -7.9555745 -1021.178 -330.29042 0 1550200 -330.29974 -330.29974 -0.50024412 -3.8329869 -0.48196415 2.8142187 -330.29974 0 1550300 -330.29977 -330.29977 2.7643886 2.6781373 4.816301 0.79872768 -330.29977 0 1550400 -330.29977 -330.29977 0.45087666 0.36071459 0.86199453 0.12992085 -330.29977 0 1550493 -330.29977 -330.29977 -0.013133514 -0.025817137 -0.024920561 0.011337157 -330.29977 0 Loop time of 0.653947 on 1 procs for 391 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 = -330.290416542 -330.299771729 -330.299771729 Force two-norm initial, final = 1.32148 5.67963e-05 Force max component initial, final = 1.26574 3.19834e-05 Final line search alpha, max atom move = 1 3.19834e-05 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49965 | 0.49965 | 0.49965 | 0.0 | 76.41 Neigh | 0.093585 | 0.093585 | 0.093585 | 0.0 | 14.31 Comm | 0.010672 | 0.010672 | 0.010672 | 0.0 | 1.63 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.01 Modify | 0.00039101 | 0.00039101 | 0.00039101 | 0.0 | 0.06 Other | | 0.04959 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 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 : 1550493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1550493 -330.36804 -330.36804 -322.01251 -121.08492 24.00733 -868.95995 -330.36804 0 1550500 -330.37385 -330.37385 -44.202333 16.307227 -71.646192 -77.268034 -330.37385 0 1550600 -330.37552 -330.37552 -0.48171984 -11.203729 8.8337632 0.92480671 -330.37552 0 1550700 -330.37554 -330.37554 0.38793164 0.96919537 -1.674222 1.8688215 -330.37554 0 1550800 -330.37554 -330.37554 0.19812019 0.23006896 0.18896578 0.17532584 -330.37554 0 1550900 -330.37554 -330.37554 0.015061879 0.024045352 0.0039991172 0.017141168 -330.37554 0 1551000 -330.37554 -330.37554 0.001126732 0.00082023715 0.0012528635 0.0013070953 -330.37554 0 1551088 -330.37554 -330.37554 0.00063914734 0.0010303805 0.00046670379 0.00042035769 -330.37554 0 Loop time of 0.753145 on 1 procs for 595 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 = -330.368043771 -330.375542638 -330.375542638 Force two-norm initial, final = 1.13329 1.51273e-06 Force max component initial, final = 1.07673 1.27621e-06 Final line search alpha, max atom move = 1 1.27621e-06 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62298 | 0.62298 | 0.62298 | 0.0 | 82.72 Neigh | 0.038593 | 0.038593 | 0.038593 | 0.0 | 5.12 Comm | 0.01895 | 0.01895 | 0.01895 | 0.0 | 2.52 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00075579 | 0.00075579 | 0.00075579 | 0.0 | 0.10 Other | | 0.07175 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 90 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1551088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1551088 -330.42597 -330.42597 -226.69449 -140.54867 67.473432 -607.00824 -330.42597 0 1551100 -330.4296 -330.4296 60.555793 202.5333 77.239858 -98.105779 -330.4296 0 1551200 -330.43023 -330.43023 -1.3234425 -2.5462381 -1.3477925 -0.076296765 -330.43023 0 1551300 -330.43024 -330.43024 -0.48172078 -2.5246345 1.3982674 -0.31879523 -330.43024 0 1551400 -330.43024 -330.43024 -0.15042609 -0.16490465 -0.34628804 0.059914415 -330.43024 0 1551500 -330.43024 -330.43024 -0.0098186824 0.0030003353 -0.028762191 -0.0036941915 -330.43024 0 1551600 -330.43024 -330.43024 -0.00011177425 0.00011897471 -0.00042105391 -3.324355e-05 -330.43024 0 1551677 -330.43024 -330.43024 -2.2902889e-05 -5.0043438e-05 -1.1505956e-05 -7.1592727e-06 -330.43024 0 Loop time of 1.02464 on 1 procs for 589 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 = -330.425971389 -330.430236619 -330.430236619 Force two-norm initial, final = 0.809423 6.4407e-08 Force max component initial, final = 0.751935 6.19761e-08 Final line search alpha, max atom move = 1 6.19761e-08 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.907 | 0.907 | 0.907 | 0.0 | 88.52 Neigh | 0.035511 | 0.035511 | 0.035511 | 0.0 | 3.47 Comm | 0.032625 | 0.032625 | 0.032625 | 0.0 | 3.18 Output | 0.00011945 | 0.00011945 | 0.00011945 | 0.0 | 0.01 Modify | 0.00064659 | 0.00064659 | 0.00064659 | 0.0 | 0.06 Other | | 0.04873 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14786 ave 14786 max 14786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14786 Ave neighs/atom = 127.466 Neighbor list builds = 84 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1551677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1551677 -330.45797 -330.45797 -92.290617 -133.50435 113.89602 -257.26352 -330.45797 0 1551700 -330.45883 -330.45883 -29.350885 -63.089442 -2.2894375 -22.673777 -330.45883 0 1551800 -330.45894 -330.45894 -1.3969579 -2.6082091 -0.84545396 -0.7372105 -330.45894 0 1551900 -330.45895 -330.45895 -0.47077674 -0.49829587 -0.5115584 -0.40247594 -330.45895 0 1552000 -330.45895 -330.45895 -0.059204676 0.92447872 -0.025945731 -1.076147 -330.45895 0 1552100 -330.45895 -330.45895 0.02607966 -0.061889725 0.075929613 0.064199093 -330.45895 0 1552200 -330.45895 -330.45895 0.0094261532 0.0089691136 0.010322607 0.0089867392 -330.45895 0 1552300 -330.45895 -330.45895 0.00013095448 0.00032522275 -3.4276842e-05 0.00010191754 -330.45895 0 1552400 -330.45895 -330.45895 -8.4038362e-06 1.4284784e-05 -3.0134082e-05 -9.362211e-06 -330.45895 0 1552460 -330.45895 -330.45895 2.5210842e-08 2.4639349e-08 2.6731277e-08 2.4261899e-08 -330.45895 0 Loop time of 0.770006 on 1 procs for 783 steps with 116 atoms 76.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.45797426 -330.458948779 -330.458948779 Force two-norm initial, final = 0.399922 6.09032e-11 Force max component initial, final = 0.318618 3.30968e-11 Final line search alpha, max atom move = 1 3.30968e-11 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57179 | 0.57179 | 0.57179 | 0.0 | 74.26 Neigh | 0.076332 | 0.076332 | 0.076332 | 0.0 | 9.91 Comm | 0.049287 | 0.049287 | 0.049287 | 0.0 | 6.40 Output | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.02 Modify | 0.00069094 | 0.00069094 | 0.00069094 | 0.0 | 0.09 Other | | 0.07176 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 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 : 1552460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1552460 -330.46223 -330.46223 49.735978 -129.16419 170.96224 107.40988 -330.46223 0 1552500 -330.46245 -330.46245 -19.24732 -16.00004 -32.572924 -9.1689971 -330.46245 0 1552600 -330.46246 -330.46246 0.49830821 0.59812997 0.5649399 0.33185478 -330.46246 0 1552700 -330.46246 -330.46246 -0.59248523 -0.92469785 -0.72213234 -0.1306255 -330.46246 0 1552800 -330.46246 -330.46246 0.032729791 0.21869496 0.035010134 -0.15551572 -330.46246 0 1552900 -330.46246 -330.46246 0.13569699 0.36128808 -0.3940329 0.43983579 -330.46246 0 1553000 -330.46246 -330.46246 0.001063349 0.0030079743 0.0017729655 -0.0015908929 -330.46246 0 1553100 -330.46246 -330.46246 0.0012052157 -0.0023124515 0.0039135048 0.0020145938 -330.46246 0 1553101 -330.46246 -330.46246 -0.0027490324 -0.0044800322 -0.0017864215 -0.0019806435 -330.46246 0 Loop time of 0.760419 on 1 procs for 641 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 = -330.462228928 -330.46245949 -330.46245949 Force two-norm initial, final = 0.301603 6.52689e-06 Force max component initial, final = 0.211715 5.54939e-06 Final line search alpha, max atom move = 1 5.54939e-06 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65649 | 0.65649 | 0.65649 | 0.0 | 86.33 Neigh | 0.0097687 | 0.0097687 | 0.0097687 | 0.0 | 1.28 Comm | 0.014299 | 0.014299 | 0.014299 | 0.0 | 1.88 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.02 Modify | 0.00057435 | 0.00057435 | 0.00057435 | 0.0 | 0.08 Other | | 0.07916 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14822 ave 14822 max 14822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14822 Ave neighs/atom = 127.776 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 : 1553101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1553101 -330.44212 -330.44212 160.49582 -144.38281 219.44727 406.42299 -330.44212 0 1553200 -330.44358 -330.44358 3.5946904 1.8403571 2.856472 6.0872421 -330.44358 0 1553300 -330.44358 -330.44358 -0.43504937 -1.0846983 -0.19335184 -0.027098004 -330.44358 0 1553400 -330.44358 -330.44358 -1.0143484 -0.21308914 -1.3065501 -1.5234058 -330.44358 0 1553500 -330.44358 -330.44358 -0.25245977 0.61403795 -0.88513844 -0.48627882 -330.44358 0 1553600 -330.44358 -330.44358 -0.21706238 -0.30160689 -0.4144697 0.064889464 -330.44358 0 1553700 -330.44358 -330.44358 -0.012021599 0.0086658632 -0.029690047 -0.015040612 -330.44358 0 1553800 -330.44358 -330.44358 -0.011409748 0.039525349 -0.033815496 -0.039939098 -330.44358 0 1553900 -330.44358 -330.44358 0.00088957581 0.00088786786 0.00062330746 0.0011575521 -330.44358 0 1554000 -330.44358 -330.44358 4.8006806e-07 5.9033364e-07 1.4848297e-06 -6.3495915e-07 -330.44358 0 1554031 -330.44358 -330.44358 9.9439714e-10 -8.8367564e-09 1.3379367e-08 -1.5594195e-09 -330.44358 0 Loop time of 0.898455 on 1 procs for 930 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 = -330.442119433 -330.443579713 -330.443579713 Force two-norm initial, final = 0.618134 2.99807e-11 Force max component initial, final = 0.503323 1.6568e-11 Final line search alpha, max atom move = 1 1.6568e-11 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75145 | 0.75145 | 0.75145 | 0.0 | 83.64 Neigh | 0.017674 | 0.017674 | 0.017674 | 0.0 | 1.97 Comm | 0.021093 | 0.021093 | 0.021093 | 0.0 | 2.35 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.02 Modify | 0.00088382 | 0.00088382 | 0.00088382 | 0.0 | 0.10 Other | | 0.1072 | | | 11.93 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: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 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 : 1554031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1554031 -330.40579 -330.40579 209.1061 -163.90517 231.59326 559.63021 -330.40579 0 1554100 -330.40831 -330.40831 -0.51374225 -3.8395933 2.4725553 -0.17418866 -330.40831 0 1554200 -330.40834 -330.40834 0.76836589 1.7968573 -2.0377079 2.5459482 -330.40834 0 1554300 -330.40834 -330.40834 -0.33753072 0.14086772 -0.5944387 -0.55902118 -330.40834 0 1554400 -330.40834 -330.40834 -0.25309788 -0.22622022 -0.26751978 -0.26555365 -330.40834 0 1554500 -330.40834 -330.40834 0.0042553527 -0.022277792 0.018400698 0.016643151 -330.40834 0 1554549 -330.40834 -330.40834 -0.014684824 -0.019090702 -0.019652532 -0.0053112395 -330.40834 0 Loop time of 0.533833 on 1 procs for 518 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 = -330.405792768 -330.408339691 -330.408339691 Force two-norm initial, final = 0.80435 3.53959e-05 Force max component initial, final = 0.693137 2.434e-05 Final line search alpha, max atom move = 1 2.434e-05 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43756 | 0.43756 | 0.43756 | 0.0 | 81.97 Neigh | 0.028764 | 0.028764 | 0.028764 | 0.0 | 5.39 Comm | 0.026293 | 0.026293 | 0.026293 | 0.0 | 4.93 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.02 Modify | 0.00052333 | 0.00052333 | 0.00052333 | 0.0 | 0.10 Other | | 0.04059 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 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 : 1554549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1554549 -330.44705 -330.44705 -169.5162 -33.42853 -3.5081684 -471.6119 -330.44705 0 1554600 -330.44912 -330.44912 1.537253 -3.3688687 -4.2343593 12.214987 -330.44912 0 1554700 -330.44916 -330.44916 0.42300768 0.43912166 0.40690551 0.42299587 -330.44916 0 1554800 -330.44916 -330.44916 0.010677184 -0.028197825 0.064613558 -0.0043841797 -330.44916 0 1554900 -330.44916 -330.44916 -0.011720902 0.0029939632 -0.029642654 -0.0085140171 -330.44916 0 1555000 -330.44916 -330.44916 0.002134066 0.0031018928 0.0012730268 0.0020272784 -330.44916 0 1555100 -330.44916 -330.44916 2.1536981e-07 1.0535666e-06 1.8017554e-06 -2.2092126e-06 -330.44916 0 1555200 -330.44916 -330.44916 1.1655836e-09 -1.2112683e-07 9.1432752e-08 3.3190828e-08 -330.44916 0 1555226 -330.44916 -330.44916 2.4908671e-10 -8.4669573e-10 -7.9573141e-10 2.3896873e-09 -330.44916 0 Loop time of 0.689729 on 1 procs for 677 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 = -330.447049592 -330.449164922 -330.449164922 Force two-norm initial, final = 0.611538 6.37111e-12 Force max component initial, final = 0.584201 2.96064e-12 Final line search alpha, max atom move = 1 2.96064e-12 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52354 | 0.52354 | 0.52354 | 0.0 | 75.90 Neigh | 0.087714 | 0.087714 | 0.087714 | 0.0 | 12.72 Comm | 0.016324 | 0.016324 | 0.016324 | 0.0 | 2.37 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.00058866 | 0.00058866 | 0.00058866 | 0.0 | 0.09 Other | | 0.06143 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 1555226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1555226 -330.40658 -330.40658 199.24177 -185.3881 237.6336 545.47981 -330.40658 0 1555300 -330.409 -330.409 -3.4115704 -7.1521082 -3.8204902 0.73788709 -330.409 0 1555400 -330.40902 -330.40902 1.6837269 0.14964823 2.9443648 1.9571678 -330.40902 0 1555500 -330.40902 -330.40902 -0.03496514 0.099924921 0.64502836 -0.8498487 -330.40902 0 1555600 -330.40902 -330.40902 0.01863096 0.015499096 0.022164637 0.018229148 -330.40902 0 1555700 -330.40902 -330.40902 0.00016511507 0.00014538869 0.0001774316 0.00017252492 -330.40902 0 1555800 -330.40902 -330.40902 1.7191357e-08 -2.8045788e-07 3.2316028e-07 8.8716765e-09 -330.40902 0 1555823 -330.40902 -330.40902 -6.0659506e-07 -4.6358437e-07 -7.2505949e-07 -6.3114131e-07 -330.40902 0 Loop time of 0.53784 on 1 procs for 597 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 = -330.406576218 -330.409018155 -330.409018155 Force two-norm initial, final = 0.798256 1.32592e-09 Force max component initial, final = 0.675617 8.98008e-10 Final line search alpha, max atom move = 1 8.98008e-10 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45838 | 0.45838 | 0.45838 | 0.0 | 85.23 Neigh | 0.021329 | 0.021329 | 0.021329 | 0.0 | 3.97 Comm | 0.014264 | 0.014264 | 0.014264 | 0.0 | 2.65 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.02 Modify | 0.00056124 | 0.00056124 | 0.00056124 | 0.0 | 0.10 Other | | 0.0432 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 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 : 1555823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1555823 -330.36172 -330.36172 197.09607 -174.49229 214.29436 551.48615 -330.36172 0 1555900 -330.36411 -330.36411 7.1382047 18.875624 -2.0336857 4.5726753 -330.36411 0 1556000 -330.36413 -330.36413 0.15309781 -0.71013613 0.96991163 0.19951792 -330.36413 0 1556100 -330.36413 -330.36413 0.02274234 0.024390168 0.02710477 0.016732082 -330.36413 0 1556200 -330.36413 -330.36413 -0.00049384893 -0.0027091926 -0.0026093508 0.0038369966 -330.36413 0 1556300 -330.36413 -330.36413 -7.9009857e-07 -1.1488573e-06 -1.4515144e-07 -1.076287e-06 -330.36413 0 1556400 -330.36413 -330.36413 3.9283221e-08 -3.0152431e-08 3.3968171e-08 1.1403392e-07 -330.36413 0 1556500 -330.36413 -330.36413 2.7785247e-09 2.8286478e-09 2.6704512e-09 2.836475e-09 -330.36413 0 1556528 -330.36413 -330.36413 4.7677389e-09 6.8956037e-09 2.4017997e-09 5.0058133e-09 -330.36413 0 Loop time of 0.567562 on 1 procs for 705 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 = -330.361718652 -330.364127921 -330.364127921 Force two-norm initial, final = 0.791048 1.0992e-11 Force max component initial, final = 0.683145 8.54528e-12 Final line search alpha, max atom move = 1 8.54528e-12 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46546 | 0.46546 | 0.46546 | 0.0 | 82.01 Neigh | 0.036903 | 0.036903 | 0.036903 | 0.0 | 6.50 Comm | 0.016064 | 0.016064 | 0.016064 | 0.0 | 2.83 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.02 Modify | 0.00063014 | 0.00063014 | 0.00063014 | 0.0 | 0.11 Other | | 0.04839 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 Neighbor list builds = 60 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1556528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1556528 -330.31779 -330.31779 182.87362 -140.96597 182.57876 507.00808 -330.31779 0 1556600 -330.31977 -330.31977 -3.4408202 -2.8290553 -6.97492 -0.51848537 -330.31977 0 1556700 -330.31979 -330.31979 -0.097479786 -0.10965357 -0.14057832 -0.042207465 -330.31979 0 1556800 -330.31979 -330.31979 -0.44277318 -0.54741307 -0.083298832 -0.69760765 -330.31979 0 1556900 -330.31979 -330.31979 0.028823912 0.031377039 0.15595936 -0.10086466 -330.31979 0 1556986 -330.31979 -330.31979 -0.00048672363 -0.00041970369 -0.000847883 -0.0001925842 -330.31979 0 Loop time of 0.652321 on 1 procs for 458 steps with 116 atoms 54.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.317794654 -330.319789803 -330.319789803 Force two-norm initial, final = 0.715087 1.69542e-06 Force max component initial, final = 0.62813 1.05047e-06 Final line search alpha, max atom move = 1 1.05047e-06 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51159 | 0.51159 | 0.51159 | 0.0 | 78.43 Neigh | 0.050351 | 0.050351 | 0.050351 | 0.0 | 7.72 Comm | 0.041883 | 0.041883 | 0.041883 | 0.0 | 6.42 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.01 Modify | 0.00045848 | 0.00045848 | 0.00045848 | 0.0 | 0.07 Other | | 0.04796 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 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 : 1556986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1556986 -330.27887 -330.27887 163.28883 -85.344424 146.76149 428.44944 -330.27887 0 1557000 -330.28014 -330.28014 -3.470616 6.881063 1.0228649 -18.315776 -330.28014 0 1557100 -330.28029 -330.28029 4.0130431 7.8297719 -12.998926 17.208284 -330.28029 0 1557200 -330.28029 -330.28029 0.019484884 -0.20491244 0.035167433 0.22819965 -330.28029 0 1557300 -330.28029 -330.28029 -0.0009199325 0.023741108 -0.012400673 -0.014100233 -330.28029 0 1557400 -330.28029 -330.28029 1.4315778e-05 1.5725213e-05 1.2335017e-05 1.4887104e-05 -330.28029 0 1557500 -330.28029 -330.28029 -2.3282811e-08 -1.6537356e-07 2.1047992e-07 -1.149548e-07 -330.28029 0 1557531 -330.28029 -330.28029 2.0424151e-08 2.3352689e-08 -1.6366613e-08 5.4286378e-08 -330.28029 0 Loop time of 0.613209 on 1 procs for 545 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 = -330.278871442 -330.280288063 -330.280288063 Force two-norm initial, final = 0.592623 7.91115e-11 Force max component initial, final = 0.530869 6.7258e-11 Final line search alpha, max atom move = 1 6.7258e-11 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47568 | 0.47568 | 0.47568 | 0.0 | 77.57 Neigh | 0.052622 | 0.052622 | 0.052622 | 0.0 | 8.58 Comm | 0.014761 | 0.014761 | 0.014761 | 0.0 | 2.41 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.02 Modify | 0.00058389 | 0.00058389 | 0.00058389 | 0.0 | 0.10 Other | | 0.06944 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 1557531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1557531 -330.2481 -330.2481 135.83639 -25.082236 107.43325 325.15815 -330.2481 0 1557600 -330.24892 -330.24892 0.24146243 0.75779084 -2.1242336 2.0908301 -330.24892 0 1557700 -330.24893 -330.24893 0.28017549 -0.13285141 0.093730499 0.87964739 -330.24893 0 1557800 -330.24893 -330.24893 0.65963048 0.17900827 0.96865436 0.83122881 -330.24893 0 1557900 -330.24893 -330.24893 0.46501999 0.25215413 0.50732325 0.63558261 -330.24893 0 1558000 -330.24893 -330.24893 0.047605917 0.047315012 0.048406052 0.047096687 -330.24893 0 1558100 -330.24893 -330.24893 3.8011186e-05 0.00018852086 -0.00024051382 0.00016602652 -330.24893 0 1558200 -330.24893 -330.24893 -3.2658343e-07 -1.1661099e-06 -8.1624928e-08 2.6798455e-07 -330.24893 0 1558300 -330.24893 -330.24893 4.0290762e-10 4.7968409e-09 -1.6921431e-08 1.3333313e-08 -330.24893 0 1558367 -330.24893 -330.24893 -6.418152e-10 -8.7422146e-10 -9.2632537e-10 -1.2489878e-10 -330.24893 0 Loop time of 0.825878 on 1 procs for 836 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 = -330.248100089 -330.248927261 -330.248927261 Force two-norm initial, final = 0.442449 2.35887e-12 Force max component initial, final = 0.402933 1.148e-12 Final line search alpha, max atom move = 1 1.148e-12 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68395 | 0.68395 | 0.68395 | 0.0 | 82.81 Neigh | 0.022467 | 0.022467 | 0.022467 | 0.0 | 2.72 Comm | 0.021328 | 0.021328 | 0.021328 | 0.0 | 2.58 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00088263 | 0.00088263 | 0.00088263 | 0.0 | 0.11 Other | | 0.09709 | | | 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: 14759 ave 14759 max 14759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14759 Ave neighs/atom = 127.233 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 : 1558367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1558367 -330.22753 -330.22753 92.240761 11.161852 64.210647 201.34978 -330.22753 0 1558400 -330.22786 -330.22786 -2.7139079 -2.1611592 -2.1151355 -3.8654289 -330.22786 0 1558500 -330.22787 -330.22787 -0.74349686 0.80833677 -1.8353888 -1.2034386 -330.22787 0 1558600 -330.22787 -330.22787 0.24140172 -0.40575823 0.78877273 0.34119066 -330.22787 0 1558700 -330.22787 -330.22787 0.15473184 -0.25689814 0.24591633 0.47517731 -330.22787 0 1558800 -330.22787 -330.22787 -0.018573711 0.0063973531 -0.011347132 -0.050771354 -330.22787 0 1558865 -330.22787 -330.22787 0.0014073836 0.0010626738 0.00094466458 0.0022148124 -330.22787 0 Loop time of 0.71795 on 1 procs for 498 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 = -330.227532578 -330.227868415 -330.227868415 Force two-norm initial, final = 0.273456 3.92608e-06 Force max component initial, final = 0.249537 2.74484e-06 Final line search alpha, max atom move = 1 2.74484e-06 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62649 | 0.62649 | 0.62649 | 0.0 | 87.26 Neigh | 0.013426 | 0.013426 | 0.013426 | 0.0 | 1.87 Comm | 0.024877 | 0.024877 | 0.024877 | 0.0 | 3.46 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.00051737 | 0.00051737 | 0.00051737 | 0.0 | 0.07 Other | | 0.05255 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 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 : 1558865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1558865 -330.2181 -330.2181 29.458898 7.5664261 18.333336 62.476931 -330.2181 0 1558900 -330.21815 -330.21815 2.6162468 3.6092683 0.81919788 3.4202741 -330.21815 0 1559000 -330.21815 -330.21815 -0.082543232 -1.6016684 1.8086691 -0.45463041 -330.21815 0 1559100 -330.21815 -330.21815 -0.51622165 -0.085387916 -0.53285796 -0.93041908 -330.21815 0 1559200 -330.21815 -330.21815 0.11198943 -0.15162025 0.27022243 0.21736612 -330.21815 0 1559300 -330.21815 -330.21815 0.00097732373 0.0015265568 0.0014561202 -5.0705848e-05 -330.21815 0 1559400 -330.21815 -330.21815 3.2079049e-05 -3.0944572e-05 9.2192587e-05 3.4989133e-05 -330.21815 0 1559496 -330.21815 -330.21815 -2.6708465e-07 3.2478358e-07 -1.0335333e-06 -9.2504185e-08 -330.21815 0 Loop time of 0.540099 on 1 procs for 631 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 = -330.21810152 -330.21815068 -330.21815068 Force two-norm initial, final = 0.0866067 1.40968e-09 Force max component initial, final = 0.0774344 1.28101e-09 Final line search alpha, max atom move = 1 1.28101e-09 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43239 | 0.43239 | 0.43239 | 0.0 | 80.06 Neigh | 0.018832 | 0.018832 | 0.018832 | 0.0 | 3.49 Comm | 0.013834 | 0.013834 | 0.013834 | 0.0 | 2.56 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.02 Modify | 0.00055909 | 0.00055909 | 0.00055909 | 0.0 | 0.10 Other | | 0.07436 | | | 13.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14761 ave 14761 max 14761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14761 Ave neighs/atom = 127.25 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 : 1559496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1559496 -330.22002 -330.22002 -42.406939 -18.628691 -27.873405 -80.718722 -330.22002 0 1559500 -330.22005 -330.22005 -57.531726 -116.9944 -66.483426 10.882651 -330.22005 0 1559600 -330.22008 -330.22008 -0.29875722 -0.20796479 -0.61718426 -0.071122604 -330.22008 0 1559700 -330.22008 -330.22008 -0.017250955 -0.023255364 -0.012097989 -0.016399512 -330.22008 0 1559751 -330.22008 -330.22008 0.013026111 0.014089234 0.0042690421 0.020720056 -330.22008 0 Loop time of 0.356091 on 1 procs for 255 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 = -330.220024398 -330.220077559 -330.220077559 Force two-norm initial, final = 0.112109 3.22872e-05 Force max component initial, final = 0.100046 2.56811e-05 Final line search alpha, max atom move = 1 2.56811e-05 Iterations, force evaluations = 255 510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27993 | 0.27993 | 0.27993 | 0.0 | 78.61 Neigh | 0.0062151 | 0.0062151 | 0.0062151 | 0.0 | 1.75 Comm | 0.021865 | 0.021865 | 0.021865 | 0.0 | 6.14 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.02 Modify | 0.00022745 | 0.00022745 | 0.00022745 | 0.0 | 0.06 Other | | 0.0478 | | | 13.42 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: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1559751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1559751 -330.23317 -330.23317 -104.30093 -26.592762 -71.858233 -214.45179 -330.23317 0 1559800 -330.23351 -330.23351 2.8100803 3.4132399 3.9903667 1.0266345 -330.23351 0 1559900 -330.23352 -330.23352 0.5138244 1.0781756 -0.51291889 0.97621649 -330.23352 0 1560000 -330.23352 -330.23352 -0.60072361 -0.66992151 -0.38559405 -0.74665526 -330.23352 0 1560100 -330.23352 -330.23352 0.042078452 0.11498453 -0.050761372 0.062012193 -330.23352 0 1560200 -330.23352 -330.23352 6.6726065e-06 5.2025233e-05 5.3785242e-06 -3.7385937e-05 -330.23352 0 1560246 -330.23352 -330.23352 1.1987616e-06 -0.00011612198 0.00015086198 -3.1143716e-05 -330.23352 0 Loop time of 0.789504 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 = -330.233169739 -330.233515424 -330.233515424 Force two-norm initial, final = 0.291878 4.03968e-07 Force max component initial, final = 0.26579 1.8696e-07 Final line search alpha, max atom move = 1 1.8696e-07 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68455 | 0.68455 | 0.68455 | 0.0 | 86.71 Neigh | 0.011406 | 0.011406 | 0.011406 | 0.0 | 1.44 Comm | 0.04327 | 0.04327 | 0.04327 | 0.0 | 5.48 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00050879 | 0.00050879 | 0.00050879 | 0.0 | 0.06 Other | | 0.04963 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 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 : 1560246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1560246 -330.25685 -330.25685 -146.63567 2.9082 -111.82418 -330.99104 -330.25685 0 1560300 -330.25767 -330.25767 -16.412518 -28.572145 -11.728778 -8.936632 -330.25767 0 1560400 -330.25769 -330.25769 0.42482992 -0.96025268 1.7103458 0.52439665 -330.25769 0 1560500 -330.25769 -330.25769 0.24475142 -0.16273577 0.58972898 0.30726104 -330.25769 0 1560600 -330.25769 -330.25769 -0.44578823 -0.63296326 -0.18368996 -0.52071148 -330.25769 0 1560700 -330.25769 -330.25769 -0.0020574765 -0.0020212638 -0.0018427242 -0.0023084415 -330.25769 0 1560800 -330.25769 -330.25769 -5.0812841e-05 -5.2395967e-05 -4.8493701e-05 -5.1548855e-05 -330.25769 0 1560900 -330.25769 -330.25769 6.0733508e-08 -1.1684412e-07 -9.5954719e-08 3.9499936e-07 -330.25769 0 1561000 -330.25769 -330.25769 1.1060953e-08 2.1452444e-08 -1.8343988e-09 1.3564815e-08 -330.25769 0 1561075 -330.25769 -330.25769 2.1644387e-09 1.455876e-09 2.8232754e-09 2.2141648e-09 -330.25769 0 Loop time of 1.15782 on 1 procs for 829 steps with 116 atoms 60.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.256846891 -330.257688564 -330.257688564 Force two-norm initial, final = 0.448085 5.55346e-12 Force max component initial, final = 0.410192 3.49845e-12 Final line search alpha, max atom move = 1 3.49845e-12 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98698 | 0.98698 | 0.98698 | 0.0 | 85.24 Neigh | 0.033767 | 0.033767 | 0.033767 | 0.0 | 2.92 Comm | 0.020877 | 0.020877 | 0.020877 | 0.0 | 1.80 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.01 Modify | 0.00093818 | 0.00093818 | 0.00093818 | 0.0 | 0.08 Other | | 0.1151 | | | 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: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 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 : 1561075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1561075 -330.2894 -330.2894 -173.34804 56.411333 -147.16483 -429.29063 -330.2894 0 1561100 -330.29075 -330.29075 -27.557781 -24.378981 -24.310209 -33.984153 -330.29075 0 1561200 -330.29085 -330.29085 -0.16780809 -0.18521159 -0.4739278 0.15571512 -330.29085 0 1561300 -330.29085 -330.29085 -0.03707732 0.075657448 -0.033761237 -0.15312817 -330.29085 0 1561400 -330.29085 -330.29085 0.080670167 0.089531286 0.37359419 -0.22111498 -330.29085 0 1561500 -330.29085 -330.29085 0.077926219 0.028534411 0.12238513 0.082859115 -330.29085 0 1561600 -330.29085 -330.29085 0.13075177 0.1295869 0.069765728 0.19290268 -330.29085 0 1561700 -330.29085 -330.29085 0.015666473 0.03813159 0.018072823 -0.0092049944 -330.29085 0 1561800 -330.29085 -330.29085 0.00065347087 0.089688355 0.17530312 -0.26303107 -330.29085 0 1561900 -330.29085 -330.29085 2.0522848e-06 -1.3277864e-05 2.4875209e-05 -5.4404912e-06 -330.29085 0 1562000 -330.29085 -330.29085 1.4165602e-07 2.0959947e-07 4.8293046e-07 -2.6756186e-07 -330.29085 0 1562059 -330.29085 -330.29085 -5.0040837e-09 -1.4497629e-09 -8.3398946e-09 -5.2225936e-09 -330.29085 0 Loop time of 0.917093 on 1 procs for 984 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 = -330.289401549 -330.290851471 -330.290851471 Force two-norm initial, final = 0.585976 1.93045e-11 Force max component initial, final = 0.53195 1.03332e-11 Final line search alpha, max atom move = 1 1.03332e-11 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77792 | 0.77792 | 0.77792 | 0.0 | 84.82 Neigh | 0.021983 | 0.021983 | 0.021983 | 0.0 | 2.40 Comm | 0.023858 | 0.023858 | 0.023858 | 0.0 | 2.60 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.02 Modify | 0.001055 | 0.001055 | 0.001055 | 0.0 | 0.12 Other | | 0.09208 | | | 10.04 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: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 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 : 1562059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1562059 -330.32821 -330.32821 -193.22887 107.40049 -178.9178 -508.16932 -330.32821 0 1562100 -330.33017 -330.33017 -33.709409 -57.024455 -4.6554746 -39.448299 -330.33017 0 1562200 -330.33029 -330.33029 1.9871055 1.4430564 2.0433673 2.4748928 -330.33029 0 1562300 -330.33029 -330.33029 -0.0081232536 -0.10598543 -0.30315507 0.38477074 -330.33029 0 1562400 -330.33029 -330.33029 -0.0068363736 -0.018554243 -0.0073021922 0.0053473142 -330.33029 0 1562500 -330.33029 -330.33029 1.2600716e-05 1.4213352e-05 -5.382297e-06 2.8971093e-05 -330.33029 0 1562522 -330.33029 -330.33029 4.7747181e-07 3.0539845e-06 -1.3246311e-06 -2.9693799e-07 -330.33029 0 Loop time of 0.46913 on 1 procs for 463 steps with 116 atoms 86.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.328207943 -330.330290094 -330.330290094 Force two-norm initial, final = 0.702806 5.61232e-09 Force max component initial, final = 0.629603 3.78243e-09 Final line search alpha, max atom move = 1 3.78243e-09 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35096 | 0.35096 | 0.35096 | 0.0 | 74.81 Neigh | 0.051655 | 0.051655 | 0.051655 | 0.0 | 11.01 Comm | 0.013301 | 0.013301 | 0.013301 | 0.0 | 2.84 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.0004878 | 0.0004878 | 0.0004878 | 0.0 | 0.10 Other | | 0.05261 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14777 ave 14777 max 14777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14777 Ave neighs/atom = 127.388 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 : 1562522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1562522 -330.36982 -330.36982 -208.00165 140.36994 -207.50421 -556.87067 -330.36982 0 1562600 -330.37238 -330.37238 -61.849308 -66.791419 -62.252454 -56.504051 -330.37238 0 1562700 -330.3724 -330.3724 0.070197217 0.11488734 0.024087072 0.071617243 -330.3724 0 1562800 -330.3724 -330.3724 0.12788765 0.18480842 0.10086371 0.097990814 -330.3724 0 1562900 -330.3724 -330.3724 0.019266336 -0.010762579 0.082090958 -0.013529372 -330.3724 0 1563000 -330.3724 -330.3724 0.010005533 0.0071288268 0.014359032 0.0085287413 -330.3724 0 1563100 -330.3724 -330.3724 0.009300029 0.025113191 0.016694023 -0.013907127 -330.3724 0 1563109 -330.3724 -330.3724 -0.0079579977 -0.0092579061 -0.010253635 -0.0043624524 -330.3724 0 Loop time of 0.492311 on 1 procs for 587 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.369816012 -330.372397494 -330.372397494 Force two-norm initial, final = 0.780122 1.85926e-05 Force max component initial, final = 0.689834 1.2701e-05 Final line search alpha, max atom move = 1 1.2701e-05 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40429 | 0.40429 | 0.40429 | 0.0 | 82.12 Neigh | 0.025743 | 0.025743 | 0.025743 | 0.0 | 5.23 Comm | 0.01529 | 0.01529 | 0.01529 | 0.0 | 3.11 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.03 Modify | 0.00059152 | 0.00059152 | 0.00059152 | 0.0 | 0.12 Other | | 0.04627 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14788 ave 14788 max 14788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14788 Ave neighs/atom = 127.483 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 : 1563109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1563109 -330.40966 -330.40966 -208.1588 158.18422 -229.96442 -552.69619 -330.40966 0 1563200 -330.41231 -330.41231 2.9631681 1.29207 0.98643974 6.6109945 -330.41231 0 1563300 -330.41234 -330.41234 -0.34307251 0.93463307 -0.59552347 -1.3683271 -330.41234 0 1563400 -330.41234 -330.41234 -1.295065 -1.8968521 -1.2202759 -0.76806691 -330.41234 0 1563500 -330.41234 -330.41234 2.5454775e-05 0.00097067541 -0.0012269153 0.00033260421 -330.41234 0 1563600 -330.41234 -330.41234 -4.5845312e-09 -2.4061494e-07 -1.6810335e-07 3.949647e-07 -330.41234 0 1563700 -330.41234 -330.41234 1.8271172e-08 1.881615e-08 2.1466788e-08 1.4530577e-08 -330.41234 0 1563800 -330.41234 -330.41234 4.054492e-09 2.4540317e-09 6.3132443e-09 3.3962e-09 -330.41234 0 1563841 -330.41234 -330.41234 1.4523939e-09 1.6885211e-09 -2.7690983e-09 5.4377589e-09 -330.41234 0 Loop time of 0.810958 on 1 procs for 732 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 = -330.409664072 -330.412343064 -330.412343064 Force two-norm initial, final = 0.790109 8.75924e-12 Force max component initial, final = 0.684546 6.73616e-12 Final line search alpha, max atom move = 1 6.73616e-12 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6843 | 0.6843 | 0.6843 | 0.0 | 84.38 Neigh | 0.035519 | 0.035519 | 0.035519 | 0.0 | 4.38 Comm | 0.019457 | 0.019457 | 0.019457 | 0.0 | 2.40 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00075412 | 0.00075412 | 0.00075412 | 0.0 | 0.09 Other | | 0.0708 | | | 8.73 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: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 1563841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1563841 -330.44146 -330.44146 -179.80777 168.32935 -240.0601 -467.69257 -330.44146 0 1563900 -330.44348 -330.44348 -1.3453272 -9.8312818 5.83243 -0.037129778 -330.44348 0 1564000 -330.44357 -330.44357 0.35007048 0.21636323 0.33399191 0.49985629 -330.44357 0 1564100 -330.44357 -330.44357 0.86594481 1.2190344 0.62210646 0.75669353 -330.44357 0 1564200 -330.44357 -330.44357 0.22338846 -0.19389585 0.13401408 0.73004715 -330.44357 0 1564300 -330.44357 -330.44357 0.71493187 0.87651528 1.449127 -0.18084665 -330.44357 0 1564400 -330.44357 -330.44357 0.12197135 0.14680112 0.12492288 0.094190035 -330.44357 0 1564500 -330.44357 -330.44357 0.1537121 0.39716164 0.055991548 0.0079831263 -330.44357 0 1564600 -330.44357 -330.44357 -0.0032354376 -0.0024303367 -0.0044509623 -0.0028250139 -330.44357 0 1564607 -330.44357 -330.44357 0.00018289155 0.00039769388 0.00051794131 -0.00036696055 -330.44357 0 Loop time of 0.718425 on 1 procs for 766 steps with 116 atoms 86.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.441459656 -330.44357405 -330.44357405 Force two-norm initial, final = 0.703107 6.20315e-06 Force max component initial, final = 0.579163 2.33107e-06 Final line search alpha, max atom move = 1 2.33107e-06 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61135 | 0.61135 | 0.61135 | 0.0 | 85.10 Neigh | 0.027413 | 0.027413 | 0.027413 | 0.0 | 3.82 Comm | 0.019286 | 0.019286 | 0.019286 | 0.0 | 2.68 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.0007596 | 0.0007596 | 0.0007596 | 0.0 | 0.11 Other | | 0.05946 | | | 8.28 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: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 65 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1564607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1564607 -330.4573 -330.4573 -109.14682 175.20114 -228.85681 -273.78479 -330.4573 0 1564700 -330.45822 -330.45822 -1.6078448 -1.8880496 -0.91790965 -2.0175753 -330.45822 0 1564800 -330.45823 -330.45823 -1.6564264e-05 0.17682024 0.75081198 -0.92768191 -330.45823 0 1564900 -330.45824 -330.45824 -0.076233531 0.011976324 0.11607971 -0.35675662 -330.45824 0 1565000 -330.45824 -330.45824 0.12513032 0.11255387 0.31996504 -0.057127938 -330.45824 0 1565100 -330.45824 -330.45824 0.0005500337 0.0027244884 -0.0041876413 0.003113254 -330.45824 0 1565193 -330.45824 -330.45824 -0.00066524813 0.0015943166 -0.0021984575 -0.0013916034 -330.45824 0 Loop time of 0.521178 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 = -330.457298243 -330.45823597 -330.45823597 Force two-norm initial, final = 0.503186 3.80388e-06 Force max component initial, final = 0.338987 2.7224e-06 Final line search alpha, max atom move = 1 2.7224e-06 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41239 | 0.41239 | 0.41239 | 0.0 | 79.13 Neigh | 0.043224 | 0.043224 | 0.043224 | 0.0 | 8.29 Comm | 0.016884 | 0.016884 | 0.016884 | 0.0 | 3.24 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00059128 | 0.00059128 | 0.00059128 | 0.0 | 0.11 Other | | 0.04799 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 1565193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1565193 -330.44962 -330.44962 19.887547 190.69865 -189.71956 58.683556 -330.44962 0 1565200 -330.44979 -330.44979 17.949202 -2.4505864 49.854011 6.4441799 -330.44979 0 1565300 -330.44984 -330.44984 6.1453106 3.5654954 6.5716773 8.298759 -330.44984 0 1565400 -330.44985 -330.44985 -0.85970976 -1.1081885 -0.70179032 -0.76915046 -330.44985 0 1565500 -330.44985 -330.44985 -0.069148516 -0.17500066 -0.0064007054 -0.026044186 -330.44985 0 1565600 -330.44985 -330.44985 -0.0050405044 0.032795766 0.0087385891 -0.056655869 -330.44985 0 1565700 -330.44985 -330.44985 -0.038964278 -0.049044747 -0.033761241 -0.034086846 -330.44985 0 1565800 -330.44985 -330.44985 0.00021777323 0.00030959928 -0.00054906425 0.00089278464 -330.44985 0 1565900 -330.44985 -330.44985 -0.00016343596 -0.00014487733 -0.00021674436 -0.0001286862 -330.44985 0 1566000 -330.44985 -330.44985 1.4938754e-07 1.75883e-07 1.099654e-07 1.623142e-07 -330.44985 0 1566053 -330.44985 -330.44985 1.713275e-09 -1.1709013e-09 -1.2431295e-09 7.5538558e-09 -330.44985 0 Loop time of 0.811924 on 1 procs for 860 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 = -330.44961813 -330.449847251 -330.449847251 Force two-norm initial, final = 0.343833 1.24596e-11 Force max component initial, final = 0.23609 9.35164e-12 Final line search alpha, max atom move = 1 9.35164e-12 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68327 | 0.68327 | 0.68327 | 0.0 | 84.15 Neigh | 0.025085 | 0.025085 | 0.025085 | 0.0 | 3.09 Comm | 0.020351 | 0.020351 | 0.020351 | 0.0 | 2.51 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.00089955 | 0.00089955 | 0.00089955 | 0.0 | 0.11 Other | | 0.08214 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14793 ave 14793 max 14793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14793 Ave neighs/atom = 127.526 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 : 1566053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1566053 -330.41238 -330.41238 241.11775 260.75335 -141.57385 604.17376 -330.41238 0 1566100 -330.4153 -330.4153 -34.169394 -38.496641 -53.462017 -10.549525 -330.4153 0 1566200 -330.41539 -330.41539 3.5946944 2.6629279 2.9903438 5.1308114 -330.41539 0 1566300 -330.4154 -330.4154 0.16603786 0.45142264 0.0070909098 0.039600024 -330.4154 0 1566400 -330.4154 -330.4154 0.0036395175 0.0073272699 -0.022982656 0.026573938 -330.4154 0 1566500 -330.4154 -330.4154 -0.0044408898 -0.0031311757 -0.004072879 -0.0061186149 -330.4154 0 1566562 -330.4154 -330.4154 -0.00014436169 -9.0773022e-05 -0.00019858814 -0.00014372392 -330.4154 0 Loop time of 0.636304 on 1 procs for 509 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 = -330.412377441 -330.415397699 -330.415397699 Force two-norm initial, final = 0.860292 3.24945e-07 Force max component initial, final = 0.747993 2.45974e-07 Final line search alpha, max atom move = 1 2.45974e-07 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50131 | 0.50131 | 0.50131 | 0.0 | 78.78 Neigh | 0.048872 | 0.048872 | 0.048872 | 0.0 | 7.68 Comm | 0.031114 | 0.031114 | 0.031114 | 0.0 | 4.89 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.02 Modify | 0.00053835 | 0.00053835 | 0.00053835 | 0.0 | 0.08 Other | | 0.05437 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 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 : 1566562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1566562 -330.34767 -330.34767 408.94411 270.42652 -94.765442 1051.1712 -330.34767 0 1566600 -330.3553 -330.3553 33.428824 153.3767 -75.093967 22.003744 -330.3553 0 1566700 -330.35556 -330.35556 -0.60658001 -3.9841071 0.43011437 1.7342527 -330.35556 0 1566800 -330.35556 -330.35556 -0.098335621 0.11295096 -0.44436088 0.036403056 -330.35556 0 1566900 -330.35556 -330.35556 -0.046393572 -0.13878443 0.33302578 -0.33342207 -330.35556 0 1567000 -330.35556 -330.35556 0.52031602 0.38590328 0.63481336 0.54023142 -330.35556 0 1567100 -330.35556 -330.35556 -1.6127526e-05 -0.00072791054 -0.002014767 0.002694295 -330.35556 0 1567200 -330.35556 -330.35556 -5.9606432e-06 -6.6018044e-05 -0.00017980626 0.00022794237 -330.35556 0 1567300 -330.35556 -330.35556 -8.573251e-07 1.8122879e-05 3.8825449e-06 -2.4577399e-05 -330.35556 0 1567373 -330.35556 -330.35556 -8.0734197e-09 -3.7522271e-09 -2.0338884e-09 -1.8434144e-08 -330.35556 0 Loop time of 0.875068 on 1 procs for 811 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 = -330.347674937 -330.355563296 -330.355563296 Force two-norm initial, final = 1.39828 2.86634e-11 Force max component initial, final = 1.30163 2.28205e-11 Final line search alpha, max atom move = 1 2.28205e-11 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71437 | 0.71437 | 0.71437 | 0.0 | 81.64 Neigh | 0.035805 | 0.035805 | 0.035805 | 0.0 | 4.09 Comm | 0.04234 | 0.04234 | 0.04234 | 0.0 | 4.84 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.02 Modify | 0.00082779 | 0.00082779 | 0.00082779 | 0.0 | 0.09 Other | | 0.08156 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 81 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1567373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1567373 -330.26573 -330.26573 482.61825 212.23426 -47.423272 1283.0438 -330.26573 0 1567400 -330.27626 -330.27626 -135.59604 -204.13279 -23.519928 -179.13541 -330.27626 0 1567500 -330.27683 -330.27683 -1.6039121 -10.57747 -0.81913317 6.5848665 -330.27683 0 1567600 -330.27686 -330.27686 0.40341808 0.83431247 0.16266288 0.21327889 -330.27686 0 1567700 -330.27686 -330.27686 0.0039967524 0.011525118 -0.048070948 0.048536087 -330.27686 0 1567800 -330.27686 -330.27686 2.5592799e-06 5.2946759e-06 4.6167803e-06 -2.2336164e-06 -330.27686 0 1567900 -330.27686 -330.27686 4.7924591e-07 2.8295699e-07 1.2176523e-06 -6.2871596e-08 -330.27686 0 1567999 -330.27686 -330.27686 -1.1366895e-09 -2.820582e-09 -2.2272593e-09 1.6377727e-09 -330.27686 0 Loop time of 0.726375 on 1 procs for 626 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 = -330.265731482 -330.276858241 -330.276858241 Force two-norm initial, final = 1.67331 5.4089e-12 Force max component initial, final = 1.58921 3.49533e-12 Final line search alpha, max atom move = 1 3.49533e-12 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51879 | 0.51879 | 0.51879 | 0.0 | 71.42 Neigh | 0.11475 | 0.11475 | 0.11475 | 0.0 | 15.80 Comm | 0.036791 | 0.036791 | 0.036791 | 0.0 | 5.07 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.02 Modify | 0.00067306 | 0.00067306 | 0.00067306 | 0.0 | 0.09 Other | | 0.05524 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 Neighbor list builds = 124 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 : 1567999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1567999 -330.17499 -330.17499 507.05111 141.37884 -7.0969343 1386.8714 -330.17499 0 1568000 -330.17574 -330.17574 -456.94358 -604.48704 -669.96931 -96.374381 -330.17574 0 1568100 -330.18745 -330.18745 -2.1356943 0.43322466 0.34587778 -7.1861852 -330.18745 0 1568200 -330.18752 -330.18752 0.77157886 0.82344717 0.99683091 0.49445849 -330.18752 0 1568300 -330.18752 -330.18752 -0.055729893 -0.017471828 -0.075450405 -0.074267445 -330.18752 0 1568400 -330.18752 -330.18752 0.0046239682 0.0027194161 0.0066581054 0.0044943831 -330.18752 0 1568500 -330.18752 -330.18752 0.0017928314 0.0010881459 0.0019990324 0.0022913159 -330.18752 0 1568593 -330.18752 -330.18752 -2.2455712e-06 1.2302397e-05 -1.4312655e-05 -4.7264564e-06 -330.18752 0 Loop time of 0.810837 on 1 procs for 594 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 = -330.174985071 -330.187521884 -330.187521884 Force two-norm initial, final = 1.79374 2.52662e-08 Force max component initial, final = 1.71838 1.77412e-08 Final line search alpha, max atom move = 1 1.77412e-08 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66148 | 0.66148 | 0.66148 | 0.0 | 81.58 Neigh | 0.056473 | 0.056473 | 0.056473 | 0.0 | 6.96 Comm | 0.016072 | 0.016072 | 0.016072 | 0.0 | 1.98 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.01 Modify | 0.00054288 | 0.00054288 | 0.00054288 | 0.0 | 0.07 Other | | 0.07616 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 Neighbor list builds = 102 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1568593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1568593 -330.08236 -330.08236 502.04881 76.520706 20.626528 1408.9992 -330.08236 0 1568600 -330.09122 -330.09122 -55.007434 10.002741 58.289353 -233.31439 -330.09122 0 1568700 -330.09485 -330.09485 1.6605152 4.7972701 2.1064574 -1.9221819 -330.09485 0 1568800 -330.09488 -330.09488 -0.18297807 0.54116516 -1.2294504 0.13935104 -330.09488 0 1568900 -330.09488 -330.09488 0.28756423 0.25473353 0.37907574 0.22888341 -330.09488 0 1569000 -330.09488 -330.09488 0.0057555269 0.0051926699 0.0042625505 0.0078113603 -330.09488 0 1569100 -330.09488 -330.09488 1.2289682e-07 2.6854077e-06 -2.4549745e-06 1.3825732e-07 -330.09488 0 1569200 -330.09488 -330.09488 6.1529854e-09 1.7111844e-08 3.9930111e-09 -2.6458988e-09 -330.09488 0 1569246 -330.09488 -330.09488 2.1262145e-09 4.2090847e-09 -2.2948428e-09 4.4644015e-09 -330.09488 0 Loop time of 0.622794 on 1 procs for 653 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 = -330.082359093 -330.094876563 -330.094876563 Force two-norm initial, final = 1.8154 8.5307e-12 Force max component initial, final = 1.74643 5.5322e-12 Final line search alpha, max atom move = 1 5.5322e-12 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51988 | 0.51988 | 0.51988 | 0.0 | 83.48 Neigh | 0.037515 | 0.037515 | 0.037515 | 0.0 | 6.02 Comm | 0.016908 | 0.016908 | 0.016908 | 0.0 | 2.71 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.00058818 | 0.00058818 | 0.00058818 | 0.0 | 0.09 Other | | 0.04779 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 Neighbor list builds = 104 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1569246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1569246 -329.99309 -329.99309 479.76228 28.41119 38.226288 1372.6494 -329.99309 0 1569300 -330.0044 -330.0044 1.5784154 1.251653 -4.6838378 8.1674311 -330.0044 0 1569400 -330.0046 -330.0046 2.1486009 0.070043598 -1.1219697 7.4977288 -330.0046 0 1569500 -330.0046 -330.0046 0.79136745 0.95360046 0.66886969 0.7516322 -330.0046 0 1569600 -330.0046 -330.0046 -0.97255173 -1.2940258 -0.60506956 -1.0185598 -330.0046 0 1569700 -330.0046 -330.0046 0.066683884 0.084937417 -0.0077477405 0.12286197 -330.0046 0 1569800 -330.0046 -330.0046 -0.069235415 -0.057968506 -0.048482735 -0.10125501 -330.0046 0 1569867 -330.0046 -330.0046 0.00010851791 -0.0030209848 0.0049442693 -0.0015977308 -330.0046 0 Loop time of 0.927139 on 1 procs for 621 steps with 116 atoms 52.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.993089731 -330.004600797 -330.004600797 Force two-norm initial, final = 1.76563 1.04183e-05 Force max component initial, final = 1.702 6.13268e-06 Final line search alpha, max atom move = 1 6.13268e-06 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75486 | 0.75486 | 0.75486 | 0.0 | 81.42 Neigh | 0.069744 | 0.069744 | 0.069744 | 0.0 | 7.52 Comm | 0.031012 | 0.031012 | 0.031012 | 0.0 | 3.34 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.01 Modify | 0.00055027 | 0.00055027 | 0.00055027 | 0.0 | 0.06 Other | | 0.07088 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 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 : 1569867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1569867 -329.91093 -329.91093 446.58593 0.2407714 49.453215 1290.0638 -329.91093 0 1569900 -329.92036 -329.92036 -14.881389 -0.74350648 -41.818397 -2.0822619 -329.92036 0 1570000 -329.9208 -329.9208 -7.46499 -8.1481025 -0.46355037 -13.783317 -329.9208 0 1570100 -329.92082 -329.92082 -0.1678879 0.78805652 -1.9416711 0.64995083 -329.92082 0 1570200 -329.92082 -329.92082 0.25897437 0.59085781 0.08244243 0.10362287 -329.92082 0 1570300 -329.92082 -329.92082 -0.17859623 -0.29046921 -0.23479219 -0.010527295 -329.92082 0 1570400 -329.92082 -329.92082 -0.020821239 0.0055390506 0.043586266 -0.11158904 -329.92082 0 1570500 -329.92082 -329.92082 -0.0038073583 0.016170052 -0.018094539 -0.0094975885 -329.92082 0 1570600 -329.92082 -329.92082 5.0172193e-06 -0.0004464778 0.00045050659 1.1022866e-05 -329.92082 0 1570695 -329.92082 -329.92082 1.1148984e-07 9.6710085e-07 -5.5891068e-07 -7.3720648e-08 -329.92082 0 Loop time of 0.792986 on 1 procs for 828 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 = -329.91092589 -329.92081764 -329.92081764 Force two-norm initial, final = 1.65838 1.39363e-09 Force max component initial, final = 1.60019 1.20026e-09 Final line search alpha, max atom move = 1 1.20026e-09 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64528 | 0.64528 | 0.64528 | 0.0 | 81.37 Neigh | 0.050115 | 0.050115 | 0.050115 | 0.0 | 6.32 Comm | 0.02122 | 0.02122 | 0.02122 | 0.0 | 2.68 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00076365 | 0.00076365 | 0.00076365 | 0.0 | 0.10 Other | | 0.07546 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 128 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 : 1570695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1570695 -329.83814 -329.83814 398.97713 -21.354964 51.220836 1167.0655 -329.83814 0 1570700 -329.84349 -329.84349 -135.31606 -100.31309 -349.2626 43.627507 -329.84349 0 1570800 -329.84606 -329.84606 1.7439658 0.48209817 -11.518606 16.268405 -329.84606 0 1570900 -329.84607 -329.84607 1.4178614 1.3933931 0.32172432 2.5384668 -329.84607 0 1571000 -329.84607 -329.84607 -0.52060249 -0.94635669 -0.22615496 -0.38929583 -329.84607 0 1571100 -329.84607 -329.84607 -0.061744888 -0.03599304 -0.085185927 -0.064055696 -329.84607 0 1571151 -329.84607 -329.84607 0.018893401 0.0071024383 0.029152872 0.020424893 -329.84607 0 Loop time of 0.354946 on 1 procs for 456 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 = -329.838144245 -329.846067039 -329.846067039 Force two-norm initial, final = 1.49996 4.53174e-05 Force max component initial, final = 1.44814 3.61844e-05 Final line search alpha, max atom move = 1 3.61844e-05 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28162 | 0.28162 | 0.28162 | 0.0 | 79.34 Neigh | 0.031058 | 0.031058 | 0.031058 | 0.0 | 8.75 Comm | 0.011415 | 0.011415 | 0.011415 | 0.0 | 3.22 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.03 Modify | 0.00042152 | 0.00042152 | 0.00042152 | 0.0 | 0.12 Other | | 0.03032 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 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 : 1571151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1571151 -329.77545 -329.77545 337.06436 -44.802764 42.331477 1013.6644 -329.77545 0 1571200 -329.7812 -329.7812 -16.035963 -0.61101185 -52.364469 4.8675934 -329.7812 0 1571300 -329.78134 -329.78134 -0.78194732 -1.1573073 -0.038626651 -1.149908 -329.78134 0 1571400 -329.78134 -329.78134 -0.51036888 -1.0512604 0.081251983 -0.56109819 -329.78134 0 1571500 -329.78134 -329.78134 -0.70696817 -0.88174826 0.36436375 -1.60352 -329.78134 0 1571600 -329.78134 -329.78134 -0.027006946 0.016047362 0.0012920317 -0.098360233 -329.78134 0 1571700 -329.78134 -329.78134 -0.29354003 -0.1403895 -0.20656866 -0.53366192 -329.78134 0 1571800 -329.78134 -329.78134 -0.0017826475 -0.0046217199 0.0023077314 -0.003033954 -329.78134 0 1571880 -329.78134 -329.78134 0.0004830531 -0.0014545244 0.0019510018 0.00095268195 -329.78134 0 Loop time of 0.55094 on 1 procs for 729 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.775449371 -329.781337507 -329.781337507 Force two-norm initial, final = 1.30317 4.8174e-06 Force max component initial, final = 1.25821 2.42227e-06 Final line search alpha, max atom move = 1 2.42227e-06 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45559 | 0.45559 | 0.45559 | 0.0 | 82.69 Neigh | 0.027114 | 0.027114 | 0.027114 | 0.0 | 4.92 Comm | 0.016933 | 0.016933 | 0.016933 | 0.0 | 3.07 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.02 Modify | 0.0007472 | 0.0007472 | 0.0007472 | 0.0 | 0.14 Other | | 0.05043 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1571880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1571880 -329.72264 -329.72264 270.0812 -62.040478 27.864128 844.41994 -329.72264 0 1571900 -329.72638 -329.72638 9.012545 29.770177 -36.579354 33.846812 -329.72638 0 1572000 -329.72669 -329.72669 -0.21138378 -2.881165 3.4598869 -1.2128732 -329.72669 0 1572100 -329.72669 -329.72669 -0.37918523 -0.13536945 -0.67915381 -0.32303243 -329.72669 0 1572200 -329.7267 -329.7267 -0.38288141 -0.14471716 0.046165431 -1.0500925 -329.7267 0 1572300 -329.7267 -329.7267 0.059480119 0.086480684 -0.035029398 0.12698907 -329.7267 0 1572400 -329.7267 -329.7267 0.041236418 0.045568295 0.062302955 0.015838003 -329.7267 0 1572500 -329.7267 -329.7267 0.031101729 0.0067086955 0.032705925 0.053890568 -329.7267 0 1572600 -329.7267 -329.7267 0.0018279599 0.005277285 0.019705622 -0.019499027 -329.7267 0 1572700 -329.7267 -329.7267 0.00010022836 0.00010559219 0.00010674264 8.8350265e-05 -329.7267 0 1572800 -329.7267 -329.7267 6.7537891e-07 -6.8350506e-07 -1.5371523e-07 2.863357e-06 -329.7267 0 1572900 -329.7267 -329.7267 1.8823205e-08 8.5013344e-07 -4.6254154e-07 -3.3112228e-07 -329.7267 0 1573000 -329.7267 -329.7267 1.0570894e-08 1.4165485e-09 2.1232795e-08 9.0633379e-09 -329.7267 0 1573029 -329.7267 -329.7267 -1.0862127e-09 8.3582876e-10 -9.6422697e-10 -3.1302399e-09 -329.7267 0 Loop time of 0.989893 on 1 procs for 1149 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 = -329.7226412 -329.726695585 -329.726695585 Force two-norm initial, final = 1.08678 9.00955e-12 Force max component initial, final = 1.04843 3.88612e-12 Final line search alpha, max atom move = 1 3.88612e-12 Iterations, force evaluations = 1149 2298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85282 | 0.85282 | 0.85282 | 0.0 | 86.15 Neigh | 0.026053 | 0.026053 | 0.026053 | 0.0 | 2.63 Comm | 0.026509 | 0.026509 | 0.026509 | 0.0 | 2.68 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.02 Modify | 0.0010686 | 0.0010686 | 0.0010686 | 0.0 | 0.11 Other | | 0.08323 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 74 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1573029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1573029 -329.67949 -329.67949 207.75632 -62.272183 13.866923 671.67422 -329.67949 0 1573100 -329.682 -329.682 -2.1097789 -0.59019398 -9.139423 3.4002802 -329.682 0 1573200 -329.68205 -329.68205 0.3081172 -1.6185279 3.370002 -0.82712253 -329.68205 0 1573300 -329.68205 -329.68205 0.43514175 0.36004379 1.0398338 -0.094452348 -329.68205 0 1573400 -329.68205 -329.68205 -0.1063773 0.71457211 0.12603596 -1.15974 -329.68205 0 1573500 -329.68205 -329.68205 -0.0097136804 0.029251988 -0.013355983 -0.045037046 -329.68205 0 1573600 -329.68205 -329.68205 -0.00070630965 0.00016204428 -0.012059148 0.0097781751 -329.68205 0 1573700 -329.68205 -329.68205 -0.0059137657 -0.043042244 0.0094657719 0.015835175 -329.68205 0 1573800 -329.68205 -329.68205 -0.0069771773 -0.016532017 0.0045592623 -0.0089587769 -329.68205 0 1573896 -329.68205 -329.68205 -2.6145807e-05 -1.705379e-06 -3.7264123e-05 -3.946792e-05 -329.68205 0 Loop time of 0.844286 on 1 procs for 867 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 = -329.679487196 -329.682051546 -329.682051546 Force two-norm initial, final = 0.865446 7.62354e-08 Force max component initial, final = 0.834142 4.90105e-08 Final line search alpha, max atom move = 1 4.90105e-08 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70098 | 0.70098 | 0.70098 | 0.0 | 83.03 Neigh | 0.039209 | 0.039209 | 0.039209 | 0.0 | 4.64 Comm | 0.021271 | 0.021271 | 0.021271 | 0.0 | 2.52 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.0008049 | 0.0008049 | 0.0008049 | 0.0 | 0.10 Other | | 0.08187 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14665 ave 14665 max 14665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14665 Ave neighs/atom = 126.422 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 : 1573896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1573896 -329.64615 -329.64615 155.09426 -40.846295 3.5832418 502.54582 -329.64615 0 1573900 -329.6465 -329.6465 -154.58061 -302.53071 -363.29639 202.08528 -329.6465 0 1574000 -329.64757 -329.64757 -4.9466042 -9.0979114 1.0245018 -6.766403 -329.64757 0 1574100 -329.64759 -329.64759 -0.46674331 1.1074639 -2.5256066 0.017912776 -329.64759 0 1574200 -329.64759 -329.64759 -0.1044922 -0.21103602 -0.11649504 0.014054458 -329.64759 0 1574300 -329.64759 -329.64759 0.00088303512 -0.061758108 0.075349821 -0.010942607 -329.64759 0 1574400 -329.64759 -329.64759 7.332745e-06 0.00010854151 -6.511779e-06 -8.0031496e-05 -329.64759 0 1574500 -329.64759 -329.64759 -6.8422652e-08 3.8149762e-08 -1.3093783e-06 1.0659606e-06 -329.64759 0 1574600 -329.64759 -329.64759 1.6848997e-08 -3.6018788e-08 5.0277941e-07 -4.1621363e-07 -329.64759 0 1574664 -329.64759 -329.64759 2.5425453e-08 4.095457e-08 1.4177193e-08 2.1144598e-08 -329.64759 0 Loop time of 0.629275 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 = -329.646145197 -329.647592413 -329.647592413 Force two-norm initial, final = 0.646924 6.00707e-11 Force max component initial, final = 0.624216 5.08799e-11 Final line search alpha, max atom move = 1 5.08799e-11 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51397 | 0.51397 | 0.51397 | 0.0 | 81.68 Neigh | 0.033818 | 0.033818 | 0.033818 | 0.0 | 5.37 Comm | 0.019977 | 0.019977 | 0.019977 | 0.0 | 3.17 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00075841 | 0.00075841 | 0.00075841 | 0.0 | 0.12 Other | | 0.0606 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14659 ave 14659 max 14659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14659 Ave neighs/atom = 126.371 Neighbor list builds = 88 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1574664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1574664 -329.62323 -329.62323 109.32979 -7.5988574 -1.9458245 337.53405 -329.62323 0 1574700 -329.62387 -329.62387 -0.86422944 -17.885706 -7.939199 23.232217 -329.62387 0 1574800 -329.6239 -329.6239 -0.26076375 -0.59849817 -0.58468891 0.40089584 -329.6239 0 1574900 -329.6239 -329.6239 0.039344349 0.099381069 -0.50632254 0.52497452 -329.6239 0 1575000 -329.6239 -329.6239 -0.17076529 -0.091102582 -0.20335571 -0.21783757 -329.6239 0 1575100 -329.6239 -329.6239 -0.020131258 0.13135498 -0.1298693 -0.061879457 -329.6239 0 1575200 -329.6239 -329.6239 -0.0010799901 -0.0017777088 -0.00078825671 -0.00067400468 -329.6239 0 1575300 -329.6239 -329.6239 -7.2694452e-05 -8.4181518e-05 -0.00015966466 2.5762824e-05 -329.6239 0 1575400 -329.6239 -329.6239 -9.5829276e-07 -9.3604164e-07 -9.6529929e-07 -9.7353734e-07 -329.6239 0 1575500 -329.6239 -329.6239 2.2879199e-10 -6.7414519e-09 2.3400715e-09 5.0877563e-09 -329.6239 0 1575570 -329.6239 -329.6239 -5.8612345e-09 -5.6354268e-09 -7.7536476e-09 -4.194629e-09 -329.6239 0 Loop time of 0.734852 on 1 procs for 906 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.623229684 -329.623896998 -329.623896998 Force two-norm initial, final = 0.433495 1.74051e-11 Force max component initial, final = 0.41931 9.63323e-12 Final line search alpha, max atom move = 1 9.63323e-12 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61753 | 0.61753 | 0.61753 | 0.0 | 84.03 Neigh | 0.020194 | 0.020194 | 0.020194 | 0.0 | 2.75 Comm | 0.022969 | 0.022969 | 0.022969 | 0.0 | 3.13 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.03 Modify | 0.00095129 | 0.00095129 | 0.00095129 | 0.0 | 0.13 Other | | 0.073 | | | 9.93 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: 14667 ave 14667 max 14667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14667 Ave neighs/atom = 126.44 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 : 1575570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1575570 -329.61152 -329.61152 59.727908 11.205268 -2.9883135 170.96677 -329.61152 0 1575600 -329.61169 -329.61169 2.6991225 -1.3375407 0.63287738 8.8020309 -329.61169 0 1575700 -329.6117 -329.6117 0.067523417 -0.089385673 0.0080810689 0.28387485 -329.6117 0 1575800 -329.6117 -329.6117 0.22374867 0.094797382 0.56554645 0.010902191 -329.6117 0 1575900 -329.6117 -329.6117 0.010722196 -0.0021941075 0.040310948 -0.0059502532 -329.6117 0 1576000 -329.6117 -329.6117 -0.0078461854 -0.0080854119 0.0039382368 -0.019391381 -329.6117 0 1576100 -329.6117 -329.6117 -2.0793771e-06 -1.8293525e-05 -1.4608161e-05 2.6663555e-05 -329.6117 0 1576142 -329.6117 -329.6117 -2.2344474e-05 2.7247797e-05 -4.3059739e-05 -5.1221479e-05 -329.6117 0 Loop time of 0.470146 on 1 procs for 572 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.611517018 -329.611701841 -329.611701841 Force two-norm initial, final = 0.220492 1.02504e-07 Force max component initial, final = 0.212409 6.36371e-08 Final line search alpha, max atom move = 1 6.36371e-08 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39316 | 0.39316 | 0.39316 | 0.0 | 83.63 Neigh | 0.015875 | 0.015875 | 0.015875 | 0.0 | 3.38 Comm | 0.014262 | 0.014262 | 0.014262 | 0.0 | 3.03 Output | 0.00011444 | 0.00011444 | 0.00011444 | 0.0 | 0.02 Modify | 0.00053501 | 0.00053501 | 0.00053501 | 0.0 | 0.11 Other | | 0.0462 | | | 9.83 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: 14659 ave 14659 max 14659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14659 Ave neighs/atom = 126.371 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 : 1576142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1576142 -329.61145 -329.61145 0.10855051 1.1316841 -1.2293095 0.42327691 -329.61145 0 1576200 -329.61147 -329.61147 -0.65321599 -1.6415195 -0.27097238 -0.047156046 -329.61147 0 1576300 -329.61147 -329.61147 0.68861448 0.23423446 -0.24074676 2.0723557 -329.61147 0 1576400 -329.61147 -329.61147 0.10382843 -0.32170567 0.44188294 0.19130803 -329.61147 0 1576500 -329.61147 -329.61147 0.013924246 -0.010820661 -0.012123783 0.064717184 -329.61147 0 1576600 -329.61147 -329.61147 0.0012943273 0.00064248064 -0.0092861465 0.012526648 -329.61147 0 1576700 -329.61147 -329.61147 3.8537803e-07 -7.8879421e-06 1.0596265e-05 -1.552189e-06 -329.61147 0 1576800 -329.61147 -329.61147 -1.7357486e-08 5.5537294e-08 -7.8386985e-08 -2.9222766e-08 -329.61147 0 1576900 -329.61147 -329.61147 -3.6754008e-08 -3.7708886e-08 -3.1092055e-08 -4.1461084e-08 -329.61147 0 1576906 -329.61147 -329.61147 -5.6548104e-08 -7.0974038e-08 -5.7295889e-08 -4.1374383e-08 -329.61147 0 Loop time of 0.630022 on 1 procs for 764 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.611452345 -329.611465635 -329.611465635 Force two-norm initial, final = 0.0154551 1.26023e-10 Force max component initial, final = 0.00564943 8.81827e-11 Final line search alpha, max atom move = 1 8.81827e-11 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53988 | 0.53988 | 0.53988 | 0.0 | 85.69 Neigh | 0.0056319 | 0.0056319 | 0.0056319 | 0.0 | 0.89 Comm | 0.019113 | 0.019113 | 0.019113 | 0.0 | 3.03 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.02 Modify | 0.00082636 | 0.00082636 | 0.00082636 | 0.0 | 0.13 Other | | 0.06442 | | | 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: 14659 ave 14659 max 14659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14659 Ave neighs/atom = 126.371 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 : 1576906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1576906 -329.62303 -329.62303 -58.050433 -10.357047 0.87911487 -164.67337 -329.62303 0 1577000 -329.6232 -329.6232 1.1825091 2.0566572 3.9132955 -2.4224253 -329.6232 0 1577100 -329.6232 -329.6232 0.023747186 0.086044781 -0.03054729 0.015744068 -329.6232 0 1577200 -329.6232 -329.6232 0.0060365786 -0.0031794255 0.0052439998 0.016045162 -329.6232 0 1577300 -329.6232 -329.6232 -0.0034891552 -0.0054078586 -0.0019674319 -0.003092175 -329.6232 0 1577400 -329.6232 -329.6232 -6.2682003e-05 -5.4163366e-05 -6.8209861e-05 -6.5672784e-05 -329.6232 0 1577500 -329.6232 -329.6232 3.0576702e-08 2.4725971e-07 -5.4164344e-08 -1.0136526e-07 -329.6232 0 1577600 -329.6232 -329.6232 3.1080714e-09 1.8458352e-09 3.5376003e-09 3.9407788e-09 -329.6232 0 1577611 -329.6232 -329.6232 -2.4400997e-09 -1.1442878e-09 -2.3114297e-09 -3.8645816e-09 -329.6232 0 Loop time of 0.892383 on 1 procs for 705 steps with 116 atoms 62.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.623026695 -329.623200824 -329.623200824 Force two-norm initial, final = 0.212113 6.14483e-12 Force max component initial, final = 0.204601 4.80164e-12 Final line search alpha, max atom move = 1 4.80164e-12 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75728 | 0.75728 | 0.75728 | 0.0 | 84.86 Neigh | 0.0082138 | 0.0082138 | 0.0082138 | 0.0 | 0.92 Comm | 0.01692 | 0.01692 | 0.01692 | 0.0 | 1.90 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.02 Modify | 0.00079823 | 0.00079823 | 0.00079823 | 0.0 | 0.09 Other | | 0.109 | | | 12.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14671 ave 14671 max 14671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14671 Ave neighs/atom = 126.474 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 : 1577611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1577611 -329.64585 -329.64585 -103.19277 5.6480087 0.76477005 -315.99109 -329.64585 0 1577700 -329.64647 -329.64647 -2.445943 -3.7465232 3.255636 -6.8469419 -329.64647 0 1577800 -329.64647 -329.64647 1.1321879 1.41265 1.2881143 0.69579923 -329.64647 0 1577900 -329.64647 -329.64647 0.41932363 0.90551453 -0.34714252 0.69959888 -329.64647 0 1578000 -329.64647 -329.64647 0.0085750433 0.15576121 -0.22859609 0.09856001 -329.64647 0 1578100 -329.64647 -329.64647 -0.011567931 -0.045176999 -0.0085555994 0.019028805 -329.64647 0 1578141 -329.64647 -329.64647 0.0090781705 -0.022712004 0.024614317 0.025332199 -329.64647 0 Loop time of 0.407946 on 1 procs for 530 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 = -329.645849031 -329.646473529 -329.646473529 Force two-norm initial, final = 0.405792 5.50383e-05 Force max component initial, final = 0.392587 3.14735e-05 Final line search alpha, max atom move = 1 3.14735e-05 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3399 | 0.3399 | 0.3399 | 0.0 | 83.32 Neigh | 0.019206 | 0.019206 | 0.019206 | 0.0 | 4.71 Comm | 0.012125 | 0.012125 | 0.012125 | 0.0 | 2.97 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00046349 | 0.00046349 | 0.00046349 | 0.0 | 0.11 Other | | 0.03617 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14679 ave 14679 max 14679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14679 Ave neighs/atom = 126.543 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1578141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1578141 -329.67925 -329.67925 -141.82006 36.572356 -3.482287 -458.55024 -329.67925 0 1578200 -329.68057 -329.68057 3.5246182 6.7890571 5.2623806 -1.4775831 -329.68057 0 1578300 -329.68058 -329.68058 0.20277954 4.3355099 -0.47709895 -3.2500723 -329.68058 0 1578400 -329.68058 -329.68058 -0.1690352 -0.39887414 -0.28850475 0.1802733 -329.68058 0 1578500 -329.68059 -329.68059 0.033441132 0.036096982 -0.0020747957 0.06630121 -329.68059 0 1578600 -329.68059 -329.68059 0.00019138346 -0.0034800083 0.0036634783 0.0003906804 -329.68059 0 1578700 -329.68059 -329.68059 1.0799947e-05 -3.5008775e-05 3.0388054e-05 3.7020563e-05 -329.68059 0 1578790 -329.68059 -329.68059 1.1656379e-07 9.9004429e-08 1.8277115e-07 6.7915796e-08 -329.68059 0 Loop time of 0.464694 on 1 procs for 649 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.679248749 -329.680585109 -329.680585109 Force two-norm initial, final = 0.590393 3.53363e-10 Force max component initial, final = 0.569647 2.27023e-10 Final line search alpha, max atom move = 1 2.27023e-10 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38257 | 0.38257 | 0.38257 | 0.0 | 82.33 Neigh | 0.024302 | 0.024302 | 0.024302 | 0.0 | 5.23 Comm | 0.014555 | 0.014555 | 0.014555 | 0.0 | 3.13 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.02 Modify | 0.00052071 | 0.00052071 | 0.00052071 | 0.0 | 0.11 Other | | 0.04264 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14685 ave 14685 max 14685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14685 Ave neighs/atom = 126.595 Neighbor list builds = 70 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1578790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1578790 -329.72271 -329.72271 -186.09957 55.65483 -12.288163 -601.66539 -329.72271 0 1578800 -329.72459 -329.72459 39.100987 -6.3595966 -16.26912 139.93168 -329.72459 0 1578900 -329.72505 -329.72505 -4.8377896 -8.194163 -17.194497 10.875292 -329.72505 0 1579000 -329.72506 -329.72506 -1.5205787 0.10158637 -1.7351182 -2.9282043 -329.72506 0 1579100 -329.72506 -329.72506 -0.56269942 -0.81619987 -0.65352337 -0.21837502 -329.72506 0 1579200 -329.72506 -329.72506 0.045608498 0.056429425 0.0811448 -0.00074873046 -329.72506 0 1579300 -329.72506 -329.72506 0.058259743 0.076622959 -0.060989757 0.15914603 -329.72506 0 1579400 -329.72506 -329.72506 0.013993655 0.039164413 0.0080676718 -0.0052511201 -329.72506 0 1579500 -329.72506 -329.72506 0.0098799725 -0.041542588 0.016847217 0.054335288 -329.72506 0 1579600 -329.72506 -329.72506 -0.0099482532 -0.0080764047 -0.010417043 -0.011351312 -329.72506 0 1579700 -329.72506 -329.72506 -4.6069146e-06 -4.2874617e-05 -7.8339069e-05 0.00010739294 -329.72506 0 1579800 -329.72506 -329.72506 -4.7760859e-08 -1.0569073e-06 6.4140082e-07 2.7222396e-07 -329.72506 0 1579843 -329.72506 -329.72506 1.4909543e-07 4.7351467e-07 2.6007809e-07 -2.8630649e-07 -329.72506 0 Loop time of 1.54116 on 1 procs for 1053 steps with 116 atoms 55.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.722714319 -329.725062928 -329.725062928 Force two-norm initial, final = 0.775321 7.72539e-10 Force max component initial, final = 0.747336 5.87997e-10 Final line search alpha, max atom move = 1 5.87997e-10 Iterations, force evaluations = 1053 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3364 | 1.3364 | 1.3364 | 0.0 | 86.71 Neigh | 0.029196 | 0.029196 | 0.029196 | 0.0 | 1.89 Comm | 0.030508 | 0.030508 | 0.030508 | 0.0 | 1.98 Output | 0.00022531 | 0.00022531 | 0.00022531 | 0.0 | 0.01 Modify | 0.0011206 | 0.0011206 | 0.0011206 | 0.0 | 0.07 Other | | 0.1438 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 Neighbor list builds = 73 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1579843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1579843 -329.77626 -329.77626 -240.15672 52.297709 -24.629049 -748.13882 -329.77626 0 1579900 -329.77992 -329.77992 -9.486722 -39.718375 -0.53790347 11.796113 -329.77992 0 1580000 -329.77997 -329.77997 0.66103716 1.0233624 1.150915 -0.19116593 -329.77997 0 1580100 -329.77997 -329.77997 0.29663991 0.3641522 0.21573988 0.31002766 -329.77997 0 1580144 -329.77997 -329.77997 0.028597163 0.020654777 0.044867404 0.020269308 -329.77997 0 Loop time of 0.465822 on 1 procs for 301 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 = -329.776262886 -329.77997315 -329.77997315 Force two-norm initial, final = 0.962317 8.26938e-05 Force max component initial, final = 0.929108 5.57089e-05 Final line search alpha, max atom move = 1 5.57089e-05 Iterations, force evaluations = 301 602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36442 | 0.36442 | 0.36442 | 0.0 | 78.23 Neigh | 0.058797 | 0.058797 | 0.058797 | 0.0 | 12.62 Comm | 0.0077577 | 0.0077577 | 0.0077577 | 0.0 | 1.67 Output | 6.1274e-05 | 6.1274e-05 | 6.1274e-05 | 0.0 | 0.01 Modify | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.05 Other | | 0.03453 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 1580144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1580144 -329.84043 -329.84043 -299.14847 32.239172 -37.67945 -892.00514 -329.84043 0 1580200 -329.84568 -329.84568 72.949181 -26.098624 71.395339 173.55083 -329.84568 0 1580300 -329.84582 -329.84582 -1.2923342 -1.6635738 -1.9068953 -0.30653346 -329.84582 0 1580400 -329.84583 -329.84583 -0.52316369 0.63377024 -1.4006914 -0.80256991 -329.84583 0 1580500 -329.84583 -329.84583 0.043943657 -0.63638407 -1.2710101 2.0392251 -329.84583 0 1580600 -329.84583 -329.84583 0.0073494449 -0.071596152 0.21650254 -0.12285805 -329.84583 0 1580700 -329.84583 -329.84583 -0.0042073031 -0.0088331328 0.11919443 -0.1229832 -329.84583 0 1580800 -329.84583 -329.84583 0.082454558 0.053787166 0.16954233 0.024034181 -329.84583 0 1580900 -329.84583 -329.84583 -0.050095904 0.09772591 -0.13008538 -0.11792825 -329.84583 0 1581000 -329.84583 -329.84583 -0.0021218528 0.02101401 -0.0082667892 -0.019112779 -329.84583 0 1581100 -329.84583 -329.84583 -0.0012780336 0.0026831899 -0.0016517899 -0.0048655009 -329.84583 0 1581200 -329.84583 -329.84583 4.4405261e-07 5.1659546e-08 1.006978e-06 2.7352024e-07 -329.84583 0 1581300 -329.84583 -329.84583 -3.6226363e-07 -8.2297957e-07 2.0538877e-07 -4.6920009e-07 -329.84583 0 1581350 -329.84583 -329.84583 -2.8426628e-08 2.2279164e-09 -2.6219015e-08 -6.1288784e-08 -329.84583 0 Loop time of 1.30653 on 1 procs for 1206 steps with 116 atoms 72.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.840426513 -329.845826107 -329.845826107 Force two-norm initial, final = 1.14548 8.73958e-11 Force max component initial, final = 1.10752 7.61053e-11 Final line search alpha, max atom move = 1 7.61053e-11 Iterations, force evaluations = 1206 2412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0465 | 1.0465 | 1.0465 | 0.0 | 80.10 Neigh | 0.068531 | 0.068531 | 0.068531 | 0.0 | 5.25 Comm | 0.045807 | 0.045807 | 0.045807 | 0.0 | 3.51 Output | 0.00023246 | 0.00023246 | 0.00023246 | 0.0 | 0.02 Modify | 0.0011666 | 0.0011666 | 0.0011666 | 0.0 | 0.09 Other | | 0.1443 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 109 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 : 1581350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1581350 -329.91575 -329.91575 -351.75223 8.3860066 -46.398677 -1017.244 -329.91575 0 1581400 -329.92279 -329.92279 31.45409 39.78933 5.6634635 48.909477 -329.92279 0 1581500 -329.92297 -329.92297 0.34685183 3.5789096 -0.64182486 -1.8965292 -329.92297 0 1581600 -329.92298 -329.92298 0.34013904 0.56536642 -0.026210799 0.4812615 -329.92298 0 1581700 -329.92298 -329.92298 0.14365255 0.14482423 0.21362998 0.072503447 -329.92298 0 1581800 -329.92298 -329.92298 -0.0048776743 -0.010010994 -0.0107058 0.0060837712 -329.92298 0 1581900 -329.92298 -329.92298 -0.0048318444 0.010811506 0.00042009919 -0.025727139 -329.92298 0 1581956 -329.92298 -329.92298 -0.00019396142 -0.00059581232 -0.0011741279 0.0011880559 -329.92298 0 Loop time of 0.65227 on 1 procs for 606 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 = -329.91574578 -329.922975731 -329.922975731 Force two-norm initial, final = 1.30594 2.30217e-06 Force max component initial, final = 1.26265 1.47487e-06 Final line search alpha, max atom move = 1 1.47487e-06 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52571 | 0.52571 | 0.52571 | 0.0 | 80.60 Neigh | 0.054861 | 0.054861 | 0.054861 | 0.0 | 8.41 Comm | 0.017999 | 0.017999 | 0.017999 | 0.0 | 2.76 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00064588 | 0.00064588 | 0.00064588 | 0.0 | 0.10 Other | | 0.05293 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 1581956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1581956 -330.00165 -330.00165 -385.35523 -7.5455676 -45.468303 -1103.0518 -330.00165 0 1582000 -330.01023 -330.01023 -46.596246 11.281665 -70.650731 -80.419673 -330.01023 0 1582100 -330.0105 -330.0105 11.688796 11.055735 3.684562 20.326091 -330.0105 0 1582200 -330.0105 -330.0105 -0.93464513 -0.010384001 -0.44364604 -2.3499054 -330.0105 0 1582300 -330.0105 -330.0105 -0.14425066 -0.2386143 -0.034514647 -0.15962302 -330.0105 0 1582400 -330.0105 -330.0105 0.10635443 0.096516228 0.13691038 0.085636672 -330.0105 0 1582500 -330.0105 -330.0105 -0.001060633 -0.00033227878 -0.00053257416 -0.0023170461 -330.0105 0 1582600 -330.0105 -330.0105 -0.003358996 -0.0027982817 -0.0059351364 -0.00134357 -330.0105 0 1582700 -330.0105 -330.0105 9.0634953e-05 6.4303951e-05 0.00011816524 8.9435673e-05 -330.0105 0 1582707 -330.0105 -330.0105 -1.1487201e-06 1.4405718e-06 -3.5270466e-06 -1.3596855e-06 -330.0105 0 Loop time of 0.958685 on 1 procs for 751 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 = -330.00165373 -330.01050388 -330.01050388 Force two-norm initial, final = 1.41714 7.15126e-09 Force max component initial, final = 1.3687 4.37499e-09 Final line search alpha, max atom move = 1 4.37499e-09 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81335 | 0.81335 | 0.81335 | 0.0 | 84.84 Neigh | 0.037649 | 0.037649 | 0.037649 | 0.0 | 3.93 Comm | 0.032196 | 0.032196 | 0.032196 | 0.0 | 3.36 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.02 Modify | 0.00074577 | 0.00074577 | 0.00074577 | 0.0 | 0.08 Other | | 0.07459 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14704 ave 14704 max 14704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14704 Ave neighs/atom = 126.759 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 : 1582707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1582707 -330.09545 -330.09545 -398.92712 -21.436302 -35.257201 -1140.0878 -330.09545 0 1582800 -330.10537 -330.10537 -1.3858596 -0.76899407 2.4072188 -5.7958036 -330.10537 0 1582900 -330.10543 -330.10543 -2.9653011 0.094624948 -6.4312169 -2.5593114 -330.10543 0 1583000 -330.10543 -330.10543 0.11563916 -0.074848082 0.19333003 0.22843554 -330.10543 0 1583100 -330.10543 -330.10543 -0.047117519 0.027674584 -0.13733463 -0.031692509 -330.10543 0 1583200 -330.10543 -330.10543 -0.00075132247 -0.0006439663 -0.0010484907 -0.00056151036 -330.10543 0 1583300 -330.10543 -330.10543 -1.70383e-05 -4.4199914e-05 -1.5110239e-06 -5.4039613e-06 -330.10543 0 1583400 -330.10543 -330.10543 -3.1563187e-08 -1.6471625e-07 -6.258044e-08 1.3260713e-07 -330.10543 0 1583472 -330.10543 -330.10543 -1.0437688e-08 -4.571791e-08 9.2096633e-09 5.1951835e-09 -330.10543 0 Loop time of 0.858877 on 1 procs for 765 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 = -330.095451407 -330.105433911 -330.105433911 Force two-norm initial, final = 1.46672 6.08482e-11 Force max component initial, final = 1.41415 5.66752e-11 Final line search alpha, max atom move = 1 5.66752e-11 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.717 | 0.717 | 0.717 | 0.0 | 83.48 Neigh | 0.033835 | 0.033835 | 0.033835 | 0.0 | 3.94 Comm | 0.032642 | 0.032642 | 0.032642 | 0.0 | 3.80 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00076962 | 0.00076962 | 0.00076962 | 0.0 | 0.09 Other | | 0.07447 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 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 : 1583472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1583472 -330.19249 -330.19249 -399.54392 -48.880647 -19.466509 -1130.2846 -330.19249 0 1583500 -330.20244 -330.20244 -71.166514 -74.741358 -149.69046 10.932274 -330.20244 0 1583600 -330.20296 -330.20296 0.93170412 1.1578763 0.011033218 1.6262028 -330.20296 0 1583700 -330.20297 -330.20297 -2.0931766 -3.6279204 -0.91779125 -1.7338182 -330.20297 0 1583800 -330.20297 -330.20297 0.14021277 0.089463919 -0.00043073238 0.33160514 -330.20297 0 1583900 -330.20297 -330.20297 0.023123372 0.01797073 0.020759349 0.030640038 -330.20297 0 1584000 -330.20297 -330.20297 2.9156219e-06 -0.000156971 0.00018468555 -1.8967678e-05 -330.20297 0 1584100 -330.20297 -330.20297 -8.88037e-06 -8.3681468e-06 -1.2812382e-05 -5.4605811e-06 -330.20297 0 1584200 -330.20297 -330.20297 -9.2889141e-09 1.9309541e-07 -1.7803487e-07 -4.2927281e-08 -330.20297 0 1584275 -330.20297 -330.20297 -1.4825462e-11 -3.8427429e-09 -9.1492711e-09 1.2947538e-08 -330.20297 0 Loop time of 0.670341 on 1 procs for 803 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.19248586 -330.20296901 -330.20296901 Force two-norm initial, final = 1.45727 2.29866e-11 Force max component initial, final = 1.40149 1.6058e-11 Final line search alpha, max atom move = 1 1.6058e-11 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54871 | 0.54871 | 0.54871 | 0.0 | 81.86 Neigh | 0.033846 | 0.033846 | 0.033846 | 0.0 | 5.05 Comm | 0.021305 | 0.021305 | 0.021305 | 0.0 | 3.18 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.00084758 | 0.00084758 | 0.00084758 | 0.0 | 0.13 Other | | 0.06548 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 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 : 1584275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1584275 -330.28674 -330.28674 -383.59929 -88.317896 4.3364749 -1066.8165 -330.28674 0 1584300 -330.29632 -330.29632 -8.5146549 -10.064366 -13.693689 -1.7859095 -330.29632 0 1584400 -330.29682 -330.29682 -2.3780556 -7.1024515 -8.3708789 8.3391636 -330.29682 0 1584500 -330.29682 -330.29682 0.82399951 -0.699534 0.20819251 2.96334 -330.29682 0 1584600 -330.29682 -330.29682 0.39260384 1.3783634 -0.040113123 -0.16043879 -330.29682 0 1584700 -330.29682 -330.29682 0.36909699 0.41797231 0.338834 0.35048465 -330.29682 0 1584800 -330.29682 -330.29682 0.00018382628 0.00057492287 0.00066847522 -0.00069191926 -330.29682 0 1584900 -330.29682 -330.29682 0.00046615113 -7.2897467e-05 0.0011669412 0.00030440966 -330.29682 0 1584968 -330.29682 -330.29682 0.00022799514 0.00024057659 0.00018396654 0.00025944229 -330.29682 0 Loop time of 0.79739 on 1 procs for 693 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 = -330.286739529 -330.296822991 -330.296822991 Force two-norm initial, final = 1.38068 4.95709e-07 Force max component initial, final = 1.32234 3.21667e-07 Final line search alpha, max atom move = 1 3.21667e-07 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6789 | 0.6789 | 0.6789 | 0.0 | 85.14 Neigh | 0.035168 | 0.035168 | 0.035168 | 0.0 | 4.41 Comm | 0.017987 | 0.017987 | 0.017987 | 0.0 | 2.26 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.02 Modify | 0.00068331 | 0.00068331 | 0.00068331 | 0.0 | 0.09 Other | | 0.06451 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 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 : 1584968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1584968 -330.37077 -330.37077 -338.48122 -126.78697 39.849109 -928.5058 -330.37077 0 1585000 -330.37881 -330.37881 72.244329 179.53482 -13.204738 50.402907 -330.37881 0 1585100 -330.37915 -330.37915 -1.5838423 -2.6453441 -2.6680671 0.56188441 -330.37915 0 1585200 -330.37918 -330.37918 -0.51890568 -0.38460121 0.081038257 -1.2531541 -330.37918 0 1585300 -330.37918 -330.37918 -0.14088557 -0.0073997192 -0.21400936 -0.20124762 -330.37918 0 1585400 -330.37918 -330.37918 0.0051630573 0.00012001833 0.011488048 0.0038811053 -330.37918 0 1585500 -330.37918 -330.37918 -1.389521e-06 -1.4354608e-05 1.5499743e-05 -5.3136978e-06 -330.37918 0 1585600 -330.37918 -330.37918 4.3539907e-08 -4.2606346e-08 6.7084114e-08 1.0614195e-07 -330.37918 0 1585684 -330.37918 -330.37918 -5.4064095e-10 -3.4087351e-09 2.8405313e-09 -1.0537191e-09 -330.37918 0 Loop time of 0.543656 on 1 procs for 716 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.370769816 -330.379181729 -330.379181729 Force two-norm initial, final = 1.21092 8.48878e-12 Force max component initial, final = 1.15054 4.22202e-12 Final line search alpha, max atom move = 1 4.22202e-12 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43904 | 0.43904 | 0.43904 | 0.0 | 80.76 Neigh | 0.036442 | 0.036442 | 0.036442 | 0.0 | 6.70 Comm | 0.017631 | 0.017631 | 0.017631 | 0.0 | 3.24 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.03 Modify | 0.00064087 | 0.00064087 | 0.00064087 | 0.0 | 0.12 Other | | 0.04976 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 Neighbor list builds = 114 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1585684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1585684 -330.43627 -330.43627 -251.62473 -151.45062 83.162576 -686.58614 -330.43627 0 1585700 -330.4409 -330.4409 -170.12804 -89.959763 -215.48554 -204.93882 -330.4409 0 1585800 -330.44156 -330.44156 -3.0511674 1.5038358 -9.9209812 -0.73635689 -330.44156 0 1585900 -330.44157 -330.44157 0.39619729 -0.90750426 0.65994024 1.4361559 -330.44157 0 1586000 -330.44157 -330.44157 0.49441955 1.5845676 1.2485107 -1.3498197 -330.44157 0 1586100 -330.44157 -330.44157 -0.012019866 -0.020296352 -0.038997304 0.023234059 -330.44157 0 1586200 -330.44157 -330.44157 -0.0052615222 -0.0057482587 -0.0065800786 -0.0034562292 -330.44157 0 1586300 -330.44157 -330.44157 9.2345359e-06 -2.3716367e-07 -2.2670915e-05 5.0611687e-05 -330.44157 0 1586400 -330.44157 -330.44157 -4.7232529e-07 -5.714554e-07 -5.7199599e-07 -2.7352449e-07 -330.44157 0 1586500 -330.44157 -330.44157 2.5571425e-08 6.0743523e-08 2.465127e-08 -8.6805171e-09 -330.44157 0 1586571 -330.44157 -330.44157 2.3602014e-08 4.7959428e-08 6.6020987e-09 1.6244516e-08 -330.44157 0 Loop time of 1.46276 on 1 procs for 887 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 = -330.436265869 -330.441574669 -330.441574669 Force two-norm initial, final = 0.914135 6.34237e-11 Force max component initial, final = 0.850523 5.93945e-11 Final line search alpha, max atom move = 1 5.93945e-11 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1946 | 1.1946 | 1.1946 | 0.0 | 81.67 Neigh | 0.08163 | 0.08163 | 0.08163 | 0.0 | 5.58 Comm | 0.040077 | 0.040077 | 0.040077 | 0.0 | 2.74 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.01 Modify | 0.0009582 | 0.0009582 | 0.0009582 | 0.0 | 0.07 Other | | 0.1453 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 102 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1586571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1586571 -330.47646 -330.47646 -122.87328 -150.08229 127.64055 -346.17809 -330.47646 0 1586600 -330.478 -330.478 26.353277 -54.388088 26.947517 106.5004 -330.478 0 1586700 -330.47812 -330.47812 1.328275 -1.0370769 4.4186299 0.60327206 -330.47812 0 1586800 -330.47813 -330.47813 -0.05742083 -1.3380185 -0.16921056 1.3349666 -330.47813 0 1586900 -330.47813 -330.47813 -0.095926021 0.34152952 -0.80464029 0.17533271 -330.47813 0 1587000 -330.47813 -330.47813 0.0050383371 0.063940058 -0.016627612 -0.032197435 -330.47813 0 1587100 -330.47813 -330.47813 0.00019216679 -0.00046720442 0.00062908614 0.00041461863 -330.47813 0 1587200 -330.47813 -330.47813 5.519081e-06 3.6412821e-06 6.5712333e-06 6.3447276e-06 -330.47813 0 1587256 -330.47813 -330.47813 3.3514991e-07 1.901333e-07 3.6131692e-07 4.5399952e-07 -330.47813 0 Loop time of 0.606762 on 1 procs for 685 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 = -330.476464048 -330.47813134 -330.47813134 Force two-norm initial, final = 0.512204 7.95843e-10 Force max component initial, final = 0.428737 5.62352e-10 Final line search alpha, max atom move = 1 5.62352e-10 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48347 | 0.48347 | 0.48347 | 0.0 | 79.68 Neigh | 0.030979 | 0.030979 | 0.030979 | 0.0 | 5.11 Comm | 0.0321 | 0.0321 | 0.0321 | 0.0 | 5.29 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.0006156 | 0.0006156 | 0.0006156 | 0.0 | 0.10 Other | | 0.05946 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 Neighbor list builds = 89 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 : 1587256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1587256 -330.48915 -330.48915 -2.4753575 -150.6802 171.08619 -27.83207 -330.48915 0 1587300 -330.48927 -330.48927 -6.5515439 -12.044253 -2.4193534 -5.1910252 -330.48927 0 1587400 -330.48927 -330.48927 -1.9289642 0.36056919 -2.1655754 -3.9818864 -330.48927 0 1587500 -330.48928 -330.48928 -1.1192575 -1.4784822 -2.4422901 0.56299984 -330.48928 0 1587600 -330.48928 -330.48928 -0.15534085 0.19623566 0.083624797 -0.74588301 -330.48928 0 1587700 -330.48928 -330.48928 -8.3350288e-06 -0.00029215698 0.00025052177 1.6630129e-05 -330.48928 0 1587800 -330.48928 -330.48928 -6.8248495e-07 1.0905563e-06 1.6002481e-06 -4.7382593e-06 -330.48928 0 1587894 -330.48928 -330.48928 -2.5651994e-09 -1.168143e-09 -4.6400047e-09 -1.8874506e-09 -330.48928 0 Loop time of 0.487069 on 1 procs for 638 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.489145029 -330.489276407 -330.489276407 Force two-norm initial, final = 0.286419 2.24967e-11 Force max component initial, final = 0.211862 5.74451e-12 Final line search alpha, max atom move = 1 5.74451e-12 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41024 | 0.41024 | 0.41024 | 0.0 | 84.23 Neigh | 0.013125 | 0.013125 | 0.013125 | 0.0 | 2.69 Comm | 0.015064 | 0.015064 | 0.015064 | 0.0 | 3.09 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00059795 | 0.00059795 | 0.00059795 | 0.0 | 0.12 Other | | 0.04793 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 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 : 1587894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1587894 -330.47687 -330.47687 112.52626 -163.06792 223.43206 277.21464 -330.47687 0 1587900 -330.47748 -330.47748 112.58262 24.70764 138.02202 175.0182 -330.47748 0 1588000 -330.47765 -330.47765 -0.59912785 -0.64343753 -1.013511 -0.14043498 -330.47765 0 1588100 -330.47765 -330.47765 0.37332355 0.3757742 0.24513647 0.49905999 -330.47765 0 1588178 -330.47765 -330.47765 0.037421206 0.04013999 0.046454071 0.025669557 -330.47765 0 Loop time of 0.342211 on 1 procs for 284 steps with 116 atoms 66.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.47686588 -330.477651417 -330.477651417 Force two-norm initial, final = 0.496401 0.000151075 Force max component initial, final = 0.343283 5.75172e-05 Final line search alpha, max atom move = 1 5.75172e-05 Iterations, force evaluations = 284 568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27762 | 0.27762 | 0.27762 | 0.0 | 81.13 Neigh | 0.020859 | 0.020859 | 0.020859 | 0.0 | 6.10 Comm | 0.0074844 | 0.0074844 | 0.0074844 | 0.0 | 2.19 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.02 Modify | 0.00026155 | 0.00026155 | 0.00026155 | 0.0 | 0.08 Other | | 0.03593 | | | 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: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 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 : 1588178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1588178 -330.44636 -330.44636 178.07765 -178.92971 244.82318 468.33949 -330.44636 0 1588200 -330.44817 -330.44817 14.802509 69.127308 -24.050001 -0.66977963 -330.44817 0 1588300 -330.44826 -330.44826 -3.3174028 -7.2852146 -5.4131743 2.7461806 -330.44826 0 1588400 -330.44826 -330.44826 -1.6023045 -1.3910772 -1.3929524 -2.0228839 -330.44826 0 1588500 -330.44826 -330.44826 0.006300479 -0.044605599 0.024470444 0.039036592 -330.44826 0 1588600 -330.44826 -330.44826 0.00059677269 0.00081692302 0.00080300151 0.00017039355 -330.44826 0 1588700 -330.44826 -330.44826 6.6222485e-08 -8.4745828e-07 5.7006083e-07 4.7606491e-07 -330.44826 0 1588800 -330.44826 -330.44826 5.4770888e-07 6.275949e-07 5.433958e-07 4.7213594e-07 -330.44826 0 1588801 -330.44826 -330.44826 -4.6173938e-09 6.4174656e-08 -8.7084175e-08 9.0573374e-09 -330.44826 0 Loop time of 0.484531 on 1 procs for 623 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 = -330.446355248 -330.448261462 -330.448261462 Force two-norm initial, final = 0.71286 1.61046e-10 Force max component initial, final = 0.580006 1.07839e-10 Final line search alpha, max atom move = 1 1.07839e-10 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40512 | 0.40512 | 0.40512 | 0.0 | 83.61 Neigh | 0.020466 | 0.020466 | 0.020466 | 0.0 | 4.22 Comm | 0.014525 | 0.014525 | 0.014525 | 0.0 | 3.00 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00059223 | 0.00059223 | 0.00059223 | 0.0 | 0.12 Other | | 0.04371 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 1588801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1588801 -330.48204 -330.48204 -149.03406 -28.999315 -7.6579643 -410.44489 -330.48204 0 1588900 -330.48374 -330.48374 -4.9046191 -8.4409859 2.9282122 -9.2010835 -330.48374 0 1589000 -330.48376 -330.48376 -0.24357214 -1.2242984 0.051821934 0.44176003 -330.48376 0 1589100 -330.48376 -330.48376 -0.040174782 -0.23251497 0.040809171 0.071181447 -330.48376 0 1589164 -330.48376 -330.48376 -0.0011251305 0.017186831 -0.027513462 0.0069512398 -330.48376 0 Loop time of 0.441293 on 1 procs for 363 steps with 116 atoms 71.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.482043184 -330.483759156 -330.483759156 Force two-norm initial, final = 0.532711 5.27546e-05 Force max component initial, final = 0.508368 3.40698e-05 Final line search alpha, max atom move = 1 3.40698e-05 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35966 | 0.35966 | 0.35966 | 0.0 | 81.50 Neigh | 0.029023 | 0.029023 | 0.029023 | 0.0 | 6.58 Comm | 0.010606 | 0.010606 | 0.010606 | 0.0 | 2.40 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.01 Modify | 0.00037789 | 0.00037789 | 0.00037789 | 0.0 | 0.09 Other | | 0.04157 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 1589164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1589164 -330.44589 -330.44589 173.0033 -199.22602 248.32902 469.90691 -330.44589 0 1589200 -330.44776 -330.44776 -1.7143793 -2.5786401 -2.9905526 0.42605471 -330.44776 0 1589300 -330.44783 -330.44783 -0.82441818 -1.2386317 -1.0300181 -0.2046048 -330.44783 0 1589400 -330.44783 -330.44783 -0.078061479 -0.037587521 -0.080141209 -0.11645571 -330.44783 0 1589500 -330.44783 -330.44783 -0.030762631 0.022280416 -0.11128874 -0.0032795717 -330.44783 0 1589600 -330.44783 -330.44783 0.0033486348 0.0027363609 0.0037850657 0.0035244779 -330.44783 0 1589700 -330.44783 -330.44783 1.8623659e-07 -5.0455146e-06 5.255136e-06 3.4908835e-07 -330.44783 0 1589800 -330.44783 -330.44783 -3.4690374e-08 -5.7182894e-08 -4.0977076e-08 -5.9111509e-09 -330.44783 0 1589813 -330.44783 -330.44783 2.2932064e-08 3.8484235e-08 2.8063319e-08 2.2486386e-09 -330.44783 0 Loop time of 0.701607 on 1 procs for 649 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 = -330.445893253 -330.447834644 -330.447834644 Force two-norm initial, final = 0.724982 6.49478e-11 Force max component initial, final = 0.581949 4.76814e-11 Final line search alpha, max atom move = 1 4.76814e-11 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.562 | 0.562 | 0.562 | 0.0 | 80.10 Neigh | 0.035474 | 0.035474 | 0.035474 | 0.0 | 5.06 Comm | 0.028193 | 0.028193 | 0.028193 | 0.0 | 4.02 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.01529 | 0.01529 | 0.01529 | 0.0 | 2.18 Other | | 0.06052 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 Neighbor list builds = 63 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1589813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1589813 -330.40384 -330.40384 177.6696 -188.01008 226.26494 494.75394 -330.40384 0 1589900 -330.40588 -330.40588 2.3500568 12.580131 -2.3578657 -3.1720952 -330.40588 0 1590000 -330.4059 -330.4059 0.49995358 0.9025291 -1.0952217 1.6925534 -330.4059 0 1590100 -330.4059 -330.4059 0.031788598 0.084321061 0.01854391 -0.0074991752 -330.4059 0 1590200 -330.4059 -330.4059 -0.0023847019 -0.074378183 0.060647314 0.0065767639 -330.4059 0 1590300 -330.4059 -330.4059 -2.9807078e-06 -8.3724342e-05 3.8261175e-05 3.6521044e-05 -330.4059 0 1590400 -330.4059 -330.4059 1.3943059e-09 5.8354232e-10 -5.6479578e-09 9.2473333e-09 -330.4059 0 1590451 -330.4059 -330.4059 2.6381558e-09 4.2404105e-09 3.7809339e-09 -1.0687698e-10 -330.4059 0 Loop time of 0.560771 on 1 procs for 638 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 = -330.403843789 -330.405900298 -330.405900298 Force two-norm initial, final = 0.736801 1.06143e-11 Force max component initial, final = 0.61279 5.25421e-12 Final line search alpha, max atom move = 1 5.25421e-12 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48248 | 0.48248 | 0.48248 | 0.0 | 86.04 Neigh | 0.01802 | 0.01802 | 0.01802 | 0.0 | 3.21 Comm | 0.014682 | 0.014682 | 0.014682 | 0.0 | 2.62 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.0006094 | 0.0006094 | 0.0006094 | 0.0 | 0.11 Other | | 0.04487 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 1590451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1590451 -330.36169 -330.36169 167.29468 -154.76568 193.0949 463.55482 -330.36169 0 1590500 -330.3634 -330.3634 -5.0995447 4.2591355 -6.863059 -12.694711 -330.3634 0 1590600 -330.36345 -330.36345 -1.7011397 -1.0383092 -2.5863428 -1.478767 -330.36345 0 1590700 -330.36345 -330.36345 -0.24203488 -0.22461566 0.04083973 -0.54232871 -330.36345 0 1590800 -330.36345 -330.36345 -0.13097292 -0.0049394012 -0.16874456 -0.21923478 -330.36345 0 1590900 -330.36345 -330.36345 0.0074020473 0.0046591775 0.011046168 0.006500796 -330.36345 0 1590945 -330.36345 -330.36345 0.001963291 0.0023767007 0.0018841892 0.001628983 -330.36345 0 Loop time of 0.376002 on 1 procs for 494 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.361688028 -330.363449956 -330.363449956 Force two-norm initial, final = 0.673734 4.28578e-06 Force max component initial, final = 0.574215 2.94506e-06 Final line search alpha, max atom move = 1 2.94506e-06 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30907 | 0.30907 | 0.30907 | 0.0 | 82.20 Neigh | 0.020191 | 0.020191 | 0.020191 | 0.0 | 5.37 Comm | 0.011785 | 0.011785 | 0.011785 | 0.0 | 3.13 Output | 0.00010443 | 0.00010443 | 0.00010443 | 0.0 | 0.03 Modify | 0.00043893 | 0.00043893 | 0.00043893 | 0.0 | 0.12 Other | | 0.03441 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1590945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1590945 -330.32373 -330.32373 151.13538 -96.692466 154.75708 395.34152 -330.32373 0 1591000 -330.32497 -330.32497 5.7568836 1.2381563 5.5779686 10.454526 -330.32497 0 1591100 -330.325 -330.325 -1.5146697 -1.9129714 -2.1511346 -0.47990308 -330.325 0 1591200 -330.325 -330.325 -0.17327593 -0.15568691 -0.047921179 -0.31621971 -330.325 0 1591300 -330.325 -330.325 0.069402975 0.070858235 0.06917374 0.068176951 -330.325 0 1591400 -330.325 -330.325 0.011466383 0.012988384 0.011344707 0.010066058 -330.325 0 1591500 -330.325 -330.325 9.8531134e-05 0.00096144459 -0.00080667984 0.00014082865 -330.325 0 1591527 -330.325 -330.325 -0.0083628062 -0.0073709221 -0.0085693644 -0.0091481322 -330.325 0 Loop time of 0.51075 on 1 procs for 582 steps with 116 atoms 86.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.323727929 -330.32500152 -330.32500152 Force two-norm initial, final = 0.55956 1.80743e-05 Force max component initial, final = 0.489772 1.13323e-05 Final line search alpha, max atom move = 1 1.13323e-05 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41233 | 0.41233 | 0.41233 | 0.0 | 80.73 Neigh | 0.030725 | 0.030725 | 0.030725 | 0.0 | 6.02 Comm | 0.013519 | 0.013519 | 0.013519 | 0.0 | 2.65 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.00055671 | 0.00055671 | 0.00055671 | 0.0 | 0.11 Other | | 0.05351 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1591527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1591527 -330.29342 -330.29342 128.47826 -28.689658 112.98096 301.14349 -330.29342 0 1591600 -330.29416 -330.29416 2.1365951 3.0469523 2.3369584 1.0258747 -330.29416 0 1591700 -330.29417 -330.29417 -0.17591758 -0.39240767 0.14397528 -0.27932035 -330.29417 0 1591800 -330.29417 -330.29417 -0.19813337 -0.077033238 -0.41649058 -0.1008763 -330.29417 0 1591900 -330.29417 -330.29417 -0.034191667 0.099800537 0.02776256 -0.2301381 -330.29417 0 1592000 -330.29417 -330.29417 -0.02687916 -0.028705115 -0.032419768 -0.019512598 -330.29417 0 1592100 -330.29417 -330.29417 -4.6112847e-05 -9.6149943e-05 6.2541708e-05 -0.00010473031 -330.29417 0 1592200 -330.29417 -330.29417 2.1669485e-07 3.9880856e-07 3.9132267e-07 -1.4004669e-07 -330.29417 0 1592300 -330.29417 -330.29417 7.7755053e-09 -2.0809524e-07 -8.7711955e-08 3.1913371e-07 -330.29417 0 1592340 -330.29417 -330.29417 9.5327638e-10 9.3933824e-10 3.3257799e-10 1.5879129e-09 -330.29417 0 Loop time of 0.918805 on 1 procs for 813 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 = -330.293418418 -330.294170839 -330.294170839 Force two-norm initial, final = 0.416233 4.81779e-12 Force max component initial, final = 0.373114 1.96734e-12 Final line search alpha, max atom move = 1 1.96734e-12 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81147 | 0.81147 | 0.81147 | 0.0 | 88.32 Neigh | 0.019775 | 0.019775 | 0.019775 | 0.0 | 2.15 Comm | 0.018309 | 0.018309 | 0.018309 | 0.0 | 1.99 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00073862 | 0.00073862 | 0.00073862 | 0.0 | 0.08 Other | | 0.06837 | | | 7.44 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: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 1592340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1592340 -330.27313 -330.27313 88.399281 13.857971 66.997346 184.34253 -330.27313 0 1592400 -330.27343 -330.27343 0.73733021 0.45567116 0.95011866 0.8062008 -330.27343 0 1592500 -330.27343 -330.27343 0.013506857 0.16762769 -0.17983096 0.052723842 -330.27343 0 1592600 -330.27343 -330.27343 -0.00059925694 -0.00071151709 0.001106616 -0.0021928698 -330.27343 0 1592700 -330.27343 -330.27343 0.00028976349 0.0007863091 -0.00024232077 0.00032530213 -330.27343 0 1592800 -330.27343 -330.27343 2.1738717e-05 2.1849676e-05 2.1224535e-05 2.2141939e-05 -330.27343 0 1592900 -330.27343 -330.27343 -6.3216285e-09 -8.0620099e-09 -8.0843351e-09 -2.8185406e-09 -330.27343 0 1592928 -330.27343 -330.27343 -1.4633326e-09 -3.4991272e-09 -2.9440984e-09 2.0532278e-09 -330.27343 0 Loop time of 0.585815 on 1 procs for 588 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 = -330.273125963 -330.273430551 -330.273430551 Force two-norm initial, final = 0.254445 8.60434e-12 Force max component initial, final = 0.228421 4.3361e-12 Final line search alpha, max atom move = 1 4.3361e-12 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50673 | 0.50673 | 0.50673 | 0.0 | 86.50 Neigh | 0.011148 | 0.011148 | 0.011148 | 0.0 | 1.90 Comm | 0.02487 | 0.02487 | 0.02487 | 0.0 | 4.25 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.02 Modify | 0.00054216 | 0.00054216 | 0.00054216 | 0.0 | 0.09 Other | | 0.04241 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 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 : 1592928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1592928 -330.26392 -330.26392 25.160566 8.5737877 17.270891 49.637018 -330.26392 0 1593000 -330.26397 -330.26397 0.0067182116 -0.076374899 -0.17358576 0.2701153 -330.26397 0 1593100 -330.26397 -330.26397 0.010224153 0.10003525 -0.053760232 -0.015602556 -330.26397 0 1593200 -330.26397 -330.26397 0.022748613 0.018280978 0.078817571 -0.02885271 -330.26397 0 1593252 -330.26397 -330.26397 0.030537192 0.011895898 0.057069949 0.022645729 -330.26397 0 Loop time of 0.242812 on 1 procs for 324 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 = -330.263924398 -330.263965834 -330.263965834 Force two-norm initial, final = 0.0715593 8.83196e-05 Force max component initial, final = 0.06151 7.07227e-05 Final line search alpha, max atom move = 1 7.07227e-05 Iterations, force evaluations = 324 648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20742 | 0.20742 | 0.20742 | 0.0 | 85.42 Neigh | 0.004848 | 0.004848 | 0.004848 | 0.0 | 2.00 Comm | 0.0075603 | 0.0075603 | 0.0075603 | 0.0 | 3.11 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.02 Modify | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.12 Other | | 0.02265 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14761 ave 14761 max 14761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14761 Ave neighs/atom = 127.25 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 : 1593252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1593252 -330.26604 -330.26604 -48.58198 -22.216444 -33.184319 -90.345178 -330.26604 0 1593300 -330.2661 -330.2661 1.5111558 1.8466439 1.2675108 1.4193128 -330.2661 0 1593400 -330.2661 -330.2661 2.233654 2.8485335 1.9407131 1.9117155 -330.2661 0 1593500 -330.2661 -330.2661 -0.11201864 -0.029103983 -0.145078 -0.16187394 -330.2661 0 1593600 -330.2661 -330.2661 0.00015008443 -0.0039854277 0.0029720217 0.0014636592 -330.2661 0 1593700 -330.2661 -330.2661 9.5853974e-08 -2.9710151e-06 1.0889215e-06 2.1696555e-06 -330.2661 0 1593702 -330.2661 -330.2661 4.6082739e-05 4.8311459e-05 4.6710624e-05 4.3226133e-05 -330.2661 0 Loop time of 0.314541 on 1 procs for 450 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.266036002 -330.266097594 -330.266097594 Force two-norm initial, final = 0.126034 9.97836e-08 Force max component initial, final = 0.111958 5.98668e-08 Final line search alpha, max atom move = 1 5.98668e-08 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26964 | 0.26964 | 0.26964 | 0.0 | 85.73 Neigh | 0.0066445 | 0.0066445 | 0.0066445 | 0.0 | 2.11 Comm | 0.0091307 | 0.0091307 | 0.0091307 | 0.0 | 2.90 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.03 Modify | 0.00034642 | 0.00034642 | 0.00034642 | 0.0 | 0.11 Other | | 0.02869 | | | 9.12 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: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 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 : 1593702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1593702 -330.2793 -330.2793 -110.35219 -30.387469 -80.896467 -219.77264 -330.2793 0 1593800 -330.27966 -330.27966 -0.55309256 -1.2445581 -0.96016603 0.54544647 -330.27966 0 1593900 -330.27966 -330.27966 0.057646308 0.11089271 -0.025696288 0.087742497 -330.27966 0 1594000 -330.27966 -330.27966 0.016587607 0.01634177 0.017662179 0.015758872 -330.27966 0 1594100 -330.27966 -330.27966 -0.0067277802 -0.0071639735 -0.0066680806 -0.0063512866 -330.27966 0 1594200 -330.27966 -330.27966 2.044091e-07 9.8143054e-07 1.0259934e-06 -1.3941967e-06 -330.27966 0 1594229 -330.27966 -330.27966 5.7680861e-08 1.0451178e-07 2.4974809e-08 4.3555994e-08 -330.27966 0 Loop time of 0.385206 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 = -330.279299597 -330.279659195 -330.279659195 Force two-norm initial, final = 0.30188 2.05654e-10 Force max component initial, final = 0.272336 1.29497e-10 Final line search alpha, max atom move = 1 1.29497e-10 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32407 | 0.32407 | 0.32407 | 0.0 | 84.13 Neigh | 0.014138 | 0.014138 | 0.014138 | 0.0 | 3.67 Comm | 0.011533 | 0.011533 | 0.011533 | 0.0 | 2.99 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.03 Modify | 0.00044894 | 0.00044894 | 0.00044894 | 0.0 | 0.12 Other | | 0.03491 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14750 ave 14750 max 14750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14750 Ave neighs/atom = 127.155 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 : 1594229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1594229 -330.30286 -330.30286 -148.87819 6.5769346 -123.42158 -329.78992 -330.30286 0 1594300 -330.30368 -330.30368 42.753528 30.308873 55.836873 42.114839 -330.30368 0 1594400 -330.3037 -330.3037 2.0941683 2.0404611 1.9813409 2.2607028 -330.3037 0 1594500 -330.3037 -330.3037 0.0076658178 0.10037985 0.6075472 -0.6849296 -330.3037 0 1594600 -330.3037 -330.3037 0.16104294 0.16126806 0.1968245 0.12503628 -330.3037 0 1594700 -330.3037 -330.3037 8.5613911e-05 -0.00038447955 -0.00022567336 0.00086699464 -330.3037 0 1594800 -330.3037 -330.3037 2.4488429e-06 2.5377977e-06 3.0136229e-06 1.7951083e-06 -330.3037 0 1594900 -330.3037 -330.3037 3.2950438e-07 -7.1665771e-07 1.7328735e-06 -2.7702674e-08 -330.3037 0 1594945 -330.3037 -330.3037 5.2646461e-09 6.6049741e-09 1.2225479e-08 -3.0365149e-09 -330.3037 0 Loop time of 0.668453 on 1 procs for 716 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 = -330.30285972 -330.303697018 -330.303697018 Force two-norm initial, final = 0.450689 2.66077e-11 Force max component initial, final = 0.408628 1.51464e-11 Final line search alpha, max atom move = 1 1.51464e-11 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54454 | 0.54454 | 0.54454 | 0.0 | 81.46 Neigh | 0.020967 | 0.020967 | 0.020967 | 0.0 | 3.14 Comm | 0.016135 | 0.016135 | 0.016135 | 0.0 | 2.41 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00068974 | 0.00068974 | 0.00068974 | 0.0 | 0.10 Other | | 0.08599 | | | 12.86 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: 14757 ave 14757 max 14757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14757 Ave neighs/atom = 127.216 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 : 1594945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1594945 -330.33473 -330.33473 -171.25216 67.884666 -161.11859 -420.52256 -330.33473 0 1595000 -330.3361 -330.3361 12.885633 -22.190903 23.744978 37.102823 -330.3361 0 1595100 -330.33613 -330.33613 -3.6957178 -2.8700226 -3.6986623 -4.5184685 -330.33613 0 1595200 -330.33613 -330.33613 -0.11298352 -0.1137174 -0.45798062 0.23274746 -330.33613 0 1595300 -330.33613 -330.33613 -0.12074809 -0.12074101 -0.11887375 -0.1226295 -330.33613 0 1595400 -330.33613 -330.33613 -0.20204394 -0.12480375 -0.24187347 -0.2394546 -330.33613 0 1595500 -330.33613 -330.33613 0.0032447099 -0.0051898499 -0.015193413 0.030117392 -330.33613 0 1595600 -330.33613 -330.33613 0.011710287 0.01621142 0.016414292 0.0025051513 -330.33613 0 1595700 -330.33613 -330.33613 4.459444e-05 4.191722e-05 4.4842685e-05 4.7023416e-05 -330.33613 0 1595800 -330.33613 -330.33613 2.2930481e-07 3.6311001e-07 5.2362007e-08 2.7244241e-07 -330.33613 0 1595897 -330.33613 -330.33613 4.5866901e-10 -5.9992664e-10 5.0795383e-11 1.9251383e-09 -330.33613 0 Loop time of 0.714431 on 1 procs for 952 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 = -330.334727216 -330.336129102 -330.336129102 Force two-norm initial, final = 0.582167 2.94768e-12 Force max component initial, final = 0.520987 2.38527e-12 Final line search alpha, max atom move = 1 2.38527e-12 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60806 | 0.60806 | 0.60806 | 0.0 | 85.11 Neigh | 0.017556 | 0.017556 | 0.017556 | 0.0 | 2.46 Comm | 0.021435 | 0.021435 | 0.021435 | 0.0 | 3.00 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.02 Modify | 0.00088596 | 0.00088596 | 0.00088596 | 0.0 | 0.12 Other | | 0.06632 | | | 9.28 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: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 Neighbor list builds = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1595897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1595897 -330.37196 -330.37196 -188.70268 120.31627 -195.56619 -490.85814 -330.37196 0 1595900 -330.3722 -330.3722 149.66562 -28.337007 211.17346 266.1604 -330.3722 0 1596000 -330.3739 -330.3739 -0.48781945 2.0742106 -1.5887344 -1.9489346 -330.3739 0 1596100 -330.37393 -330.37393 0.53041203 1.2492994 -0.054908712 0.39684536 -330.37393 0 1596200 -330.37393 -330.37393 0.0078489096 -0.013284714 0.020853932 0.015977511 -330.37393 0 1596300 -330.37393 -330.37393 8.5037346e-05 -9.7494165e-05 0.00020183801 0.00015076819 -330.37393 0 1596400 -330.37393 -330.37393 9.260684e-08 2.1428294e-07 -6.97314e-08 1.3326898e-07 -330.37393 0 1596469 -330.37393 -330.37393 1.6998528e-09 -1.4394511e-08 -8.4522712e-09 2.7946341e-08 -330.37393 0 Loop time of 0.553925 on 1 procs for 572 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 = -330.371960216 -330.373926435 -330.373926435 Force two-norm initial, final = 0.691508 4.31325e-11 Force max component initial, final = 0.608042 3.46227e-11 Final line search alpha, max atom move = 1 3.46227e-11 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48172 | 0.48172 | 0.48172 | 0.0 | 86.96 Neigh | 0.021841 | 0.021841 | 0.021841 | 0.0 | 3.94 Comm | 0.012755 | 0.012755 | 0.012755 | 0.0 | 2.30 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00048375 | 0.00048375 | 0.00048375 | 0.0 | 0.09 Other | | 0.03701 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14784 ave 14784 max 14784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14784 Ave neighs/atom = 127.448 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 : 1596469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1596469 -330.41086 -330.41086 -200.14089 152.32947 -226.04538 -526.70677 -330.41086 0 1596500 -330.41303 -330.41303 -65.662071 -91.146313 -50.519963 -55.319937 -330.41303 0 1596600 -330.41321 -330.41321 2.8277429 2.5049155 -2.3589869 8.3373 -330.41321 0 1596700 -330.41321 -330.41321 -0.3418311 -0.89973524 0.013441114 -0.13919916 -330.41321 0 1596800 -330.41322 -330.41322 -0.30436987 -0.2069035 0.21994938 -0.92615548 -330.41322 0 1596900 -330.41322 -330.41322 -0.014952435 -0.16313723 0.011328465 0.10695146 -330.41322 0 1597000 -330.41322 -330.41322 -0.0079202474 -0.0078603548 -0.0054773985 -0.010422989 -330.41322 0 1597100 -330.41322 -330.41322 -0.00084172139 -0.0001812946 0.0031498788 -0.0054937484 -330.41322 0 1597200 -330.41322 -330.41322 2.5781726e-05 0.00015854243 0.00068721747 -0.00076841472 -330.41322 0 1597300 -330.41322 -330.41322 -4.9923667e-08 -2.8018389e-09 -1.2588279e-07 -2.1086375e-08 -330.41322 0 1597312 -330.41322 -330.41322 -2.0142742e-09 -2.5379239e-09 2.0534028e-09 -5.5583014e-09 -330.41322 0 Loop time of 0.856854 on 1 procs for 843 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 = -330.410864016 -330.413215264 -330.413215264 Force two-norm initial, final = 0.755579 1.96418e-11 Force max component initial, final = 0.652348 6.88533e-12 Final line search alpha, max atom move = 1 6.88533e-12 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71805 | 0.71805 | 0.71805 | 0.0 | 83.80 Neigh | 0.043798 | 0.043798 | 0.043798 | 0.0 | 5.11 Comm | 0.019747 | 0.019747 | 0.019747 | 0.0 | 2.30 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.02 Modify | 0.00080657 | 0.00080657 | 0.00080657 | 0.0 | 0.09 Other | | 0.07428 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14795 ave 14795 max 14795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14795 Ave neighs/atom = 127.543 Neighbor list builds = 82 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1597312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1597312 -330.44653 -330.44653 -192.41276 171.61855 -247.97923 -500.87762 -330.44653 0 1597400 -330.44877 -330.44877 -3.4357773 -17.080521 6.7918275 -0.018638239 -330.44877 0 1597500 -330.4488 -330.4488 -0.3083298 -0.46082678 -0.55802298 0.093860356 -330.4488 0 1597600 -330.4488 -330.4488 0.29394121 0.23330177 0.37588383 0.27263803 -330.4488 0 1597700 -330.4488 -330.4488 -0.00052057237 -0.00049250785 -0.00054554956 -0.0005236597 -330.4488 0 1597800 -330.4488 -330.4488 -1.1119524e-06 -1.2009106e-06 -1.0712186e-06 -1.063728e-06 -330.4488 0 1597862 -330.4488 -330.4488 -1.763945e-08 -1.3128522e-07 6.8180243e-08 1.0186626e-08 -330.4488 0 Loop time of 0.406951 on 1 procs for 550 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.446530987 -330.448800488 -330.448800488 Force two-norm initial, final = 0.743589 1.86645e-10 Force max component initial, final = 0.620254 1.62493e-10 Final line search alpha, max atom move = 1 1.62493e-10 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33071 | 0.33071 | 0.33071 | 0.0 | 81.26 Neigh | 0.027858 | 0.027858 | 0.027858 | 0.0 | 6.85 Comm | 0.0127 | 0.0127 | 0.0127 | 0.0 | 3.12 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00046515 | 0.00046515 | 0.00046515 | 0.0 | 0.11 Other | | 0.03513 | | | 8.63 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: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 1597862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1597862 -330.47222 -330.47222 -149.7866 186.29608 -253.63626 -382.01961 -330.47222 0 1597900 -330.4736 -330.4736 19.372266 19.093907 42.304623 -3.2817307 -330.4736 0 1598000 -330.47373 -330.47373 -3.1317003 -4.852828 -7.0784902 2.5362174 -330.47373 0 1598100 -330.47374 -330.47374 -0.12319312 0.19916535 0.17567937 -0.74442407 -330.47374 0 1598200 -330.47374 -330.47374 0.11784337 0.25758204 0.087630931 0.0083171484 -330.47374 0 1598300 -330.47374 -330.47374 0.0073345426 0.0089340461 0.0044587879 0.0086107938 -330.47374 0 1598400 -330.47374 -330.47374 7.3730809e-05 0.00043847437 -0.00026120778 4.3925834e-05 -330.47374 0 1598500 -330.47374 -330.47374 7.4566744e-06 4.6096277e-05 -1.8924601e-05 -4.8016531e-06 -330.47374 0 1598600 -330.47374 -330.47374 2.7084641e-08 -1.5253913e-07 -1.2241961e-07 3.5621266e-07 -330.47374 0 1598604 -330.47374 -330.47374 -3.0262491e-09 -8.8614522e-09 1.7303072e-08 -1.7520367e-08 -330.47374 0 Loop time of 0.914523 on 1 procs for 742 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 = -330.472218173 -330.473736072 -330.473736072 Force two-norm initial, final = 0.627259 2.19051e-10 Force max component initial, final = 0.47299 5.77142e-11 Final line search alpha, max atom move = 1 5.77142e-11 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69001 | 0.69001 | 0.69001 | 0.0 | 75.45 Neigh | 0.11189 | 0.11189 | 0.11189 | 0.0 | 12.23 Comm | 0.021406 | 0.021406 | 0.021406 | 0.0 | 2.34 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.02 Modify | 0.00085187 | 0.00085187 | 0.00085187 | 0.0 | 0.09 Other | | 0.09018 | | | 9.86 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: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 118 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1598604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1598604 -330.47993 -330.47993 -60.439129 199.22084 -233.79038 -146.74784 -330.47993 0 1598700 -330.48035 -330.48035 -0.94734154 -5.2466993 8.1626281 -5.7579535 -330.48035 0 1598800 -330.48035 -330.48035 -0.99229545 -5.2928378 0.36852741 1.9474241 -330.48035 0 1598900 -330.48035 -330.48035 0.22076071 0.24433481 0.1470788 0.27086853 -330.48035 0 1599000 -330.48035 -330.48035 0.73300791 1.2306054 0.60080885 0.36760952 -330.48035 0 1599100 -330.48035 -330.48035 0.0072972642 -0.0076432237 0.0051439083 0.024391108 -330.48035 0 1599200 -330.48035 -330.48035 -0.018219428 -0.024441206 -0.018642392 -0.011574686 -330.48035 0 1599300 -330.48035 -330.48035 -0.0057936459 0.013515621 -0.010660416 -0.020236143 -330.48035 0 1599357 -330.48035 -330.48035 -0.00014714715 -0.00017167468 -3.8488815e-05 -0.00023127796 -330.48035 0 Loop time of 0.722575 on 1 procs for 753 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 = -330.479932142 -330.480351877 -330.480351877 Force two-norm initial, final = 0.426207 1.0882e-06 Force max component initial, final = 0.289424 2.86329e-07 Final line search alpha, max atom move = 1 2.86329e-07 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60109 | 0.60109 | 0.60109 | 0.0 | 83.19 Neigh | 0.027466 | 0.027466 | 0.027466 | 0.0 | 3.80 Comm | 0.021856 | 0.021856 | 0.021856 | 0.0 | 3.02 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00087976 | 0.00087976 | 0.00087976 | 0.0 | 0.12 Other | | 0.07114 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 Neighbor list builds = 59 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1599357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1599357 -330.46279 -330.46279 87.189537 228.22391 -191.9569 225.3016 -330.46279 0 1599400 -330.46339 -330.46339 -5.0463734 -4.1898513 -5.3943006 -5.5549683 -330.46339 0 1599500 -330.46341 -330.46341 -2.0285178 -2.3814842 -2.9291774 -0.77489172 -330.46341 0 1599600 -330.46341 -330.46341 -0.74537139 -2.2191894 0.62711712 -0.6440419 -330.46341 0 1599700 -330.46341 -330.46341 -0.14045393 -0.32595781 -0.042525116 -0.052878856 -330.46341 0 1599800 -330.46341 -330.46341 0.6085698 0.23024785 0.75773891 0.83772263 -330.46341 0 1599900 -330.46341 -330.46341 0.0011977407 0.0036674047 2.7322005e-05 -0.00010150451 -330.46341 0 1600000 -330.46341 -330.46341 0.02686811 0.034351399 0.019483755 0.026769177 -330.46341 0 1600100 -330.46341 -330.46341 -1.5667298e-06 -3.8428825e-06 -1.2330103e-06 3.7570335e-07 -330.46341 0 1600200 -330.46341 -330.46341 9.7479719e-09 -9.5545575e-09 2.8930426e-08 9.8680478e-09 -330.46341 0 1600300 -330.46341 -330.46341 -2.0317057e-09 5.7832131e-09 -1.0869187e-08 -1.0091432e-09 -330.46341 0 1600319 -330.46341 -330.46341 -1.1177335e-09 -4.2096383e-09 -4.629503e-10 1.3193882e-09 -330.46341 0 Loop time of 0.903324 on 1 procs for 962 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 = -330.462787936 -330.463411963 -330.463411963 Force two-norm initial, final = 0.4703 7.12652e-12 Force max component initial, final = 0.282516 5.21029e-12 Final line search alpha, max atom move = 1 5.21029e-12 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76442 | 0.76442 | 0.76442 | 0.0 | 84.62 Neigh | 0.020304 | 0.020304 | 0.020304 | 0.0 | 2.25 Comm | 0.02698 | 0.02698 | 0.02698 | 0.0 | 2.99 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.02 Modify | 0.0011261 | 0.0011261 | 0.0011261 | 0.0 | 0.12 Other | | 0.09029 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 1600319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1600319 -330.41552 -330.41552 306.26892 299.35266 -151.86505 771.31914 -330.41552 0 1600400 -330.4201 -330.4201 -32.311029 -3.0104521 -48.17828 -45.744355 -330.4201 0 1600500 -330.42015 -330.42015 -0.63852512 -0.54401055 -1.8261469 0.45458209 -330.42015 0 1600600 -330.42015 -330.42015 0.49050834 0.34204619 0.6499788 0.47950002 -330.42015 0 1600700 -330.42015 -330.42015 0.00081785116 0.026683642 0.07737446 -0.10160455 -330.42015 0 1600800 -330.42015 -330.42015 0.02673245 0.10031288 -0.012852658 -0.0072628726 -330.42015 0 1600900 -330.42015 -330.42015 0.047598835 -0.068490845 0.23503542 -0.023748071 -330.42015 0 1600952 -330.42015 -330.42015 0.029330001 0.023399609 0.046959893 0.017630501 -330.42015 0 Loop time of 0.695477 on 1 procs for 633 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 = -330.415524329 -330.420154321 -330.420154321 Force two-norm initial, final = 1.07558 0.000107324 Force max component initial, final = 0.95488 5.81664e-05 Final line search alpha, max atom move = 1 5.81664e-05 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55487 | 0.55487 | 0.55487 | 0.0 | 79.78 Neigh | 0.049658 | 0.049658 | 0.049658 | 0.0 | 7.14 Comm | 0.019943 | 0.019943 | 0.019943 | 0.0 | 2.87 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00070882 | 0.00070882 | 0.00070882 | 0.0 | 0.10 Other | | 0.07018 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14789 ave 14789 max 14789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14789 Ave neighs/atom = 127.491 Neighbor list builds = 114 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1600952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1600952 -330.34308 -330.34308 447.06872 283.8632 -105.36577 1162.7087 -330.34308 0 1601000 -330.35229 -330.35229 -9.3899228 14.078653 -38.566168 -3.6822532 -330.35229 0 1601100 -330.35254 -330.35254 -0.31249206 -0.51084341 -0.44406748 0.017434707 -330.35254 0 1601200 -330.35254 -330.35254 0.052061081 -1.3827103 0.74134676 0.79754682 -330.35254 0 1601300 -330.35254 -330.35254 0.18570069 -0.20547573 0.46596523 0.29661257 -330.35254 0 1601400 -330.35254 -330.35254 -0.08511196 -0.23024461 0.12354542 -0.14863669 -330.35254 0 1601500 -330.35254 -330.35254 -0.00076814003 0.00045715052 -0.0020911364 -0.00067043417 -330.35254 0 1601600 -330.35254 -330.35254 -1.7296405e-05 -9.4368323e-05 1.6629573e-05 2.5849535e-05 -330.35254 0 1601700 -330.35254 -330.35254 2.9364499e-05 2.9468603e-05 2.8933765e-05 2.9691128e-05 -330.35254 0 1601800 -330.35254 -330.35254 8.8056652e-08 9.9772506e-08 3.3949047e-08 1.304484e-07 -330.35254 0 1601824 -330.35254 -330.35254 2.1190473e-08 3.4146719e-08 1.946686e-08 9.9578407e-09 -330.35254 0 Loop time of 0.908127 on 1 procs for 872 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 = -330.343077767 -330.352544227 -330.352544227 Force two-norm initial, final = 1.54193 5.18541e-11 Force max component initial, final = 1.43974 4.22984e-11 Final line search alpha, max atom move = 1 4.22984e-11 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74275 | 0.74275 | 0.74275 | 0.0 | 81.79 Neigh | 0.042169 | 0.042169 | 0.042169 | 0.0 | 4.64 Comm | 0.025517 | 0.025517 | 0.025517 | 0.0 | 2.81 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.02 Modify | 0.001003 | 0.001003 | 0.001003 | 0.0 | 0.11 Other | | 0.0965 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 94 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1601824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1601824 -330.25554 -330.25554 503.43728 213.78937 -58.869138 1355.3916 -330.25554 0 1601900 -330.26774 -330.26774 12.688633 18.266316 7.9516196 11.847965 -330.26774 0 1602000 -330.26782 -330.26782 2.3424747 9.8918224 -0.56319582 -2.3012025 -330.26782 0 1602100 -330.26783 -330.26783 0.69181776 1.9930655 -0.33789415 0.42028196 -330.26783 0 1602200 -330.26783 -330.26783 0.22942842 0.25304321 0.26494703 0.17029502 -330.26783 0 1602300 -330.26783 -330.26783 -0.0013397566 0.012616619 0.0013099282 -0.017945817 -330.26783 0 1602400 -330.26783 -330.26783 7.9150474e-06 0.00036611518 0.00016055065 -0.0005029207 -330.26783 0 1602500 -330.26783 -330.26783 1.992012e-06 5.8291699e-06 7.8633443e-06 -7.7164782e-06 -330.26783 0 1602600 -330.26783 -330.26783 -1.9453065e-09 -2.4205919e-09 -4.5323405e-09 1.117013e-09 -330.26783 0 1602627 -330.26783 -330.26783 2.8224064e-09 1.2591508e-09 6.8996758e-09 3.0839244e-10 -330.26783 0 Loop time of 0.750807 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 = -330.255541777 -330.267827361 -330.267827361 Force two-norm initial, final = 1.76579 1.09278e-11 Force max component initial, final = 1.67885 8.55038e-12 Final line search alpha, max atom move = 1 8.55038e-12 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61319 | 0.61319 | 0.61319 | 0.0 | 81.67 Neigh | 0.03862 | 0.03862 | 0.03862 | 0.0 | 5.14 Comm | 0.023623 | 0.023623 | 0.023623 | 0.0 | 3.15 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.00094223 | 0.00094223 | 0.00094223 | 0.0 | 0.13 Other | | 0.07427 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14763 ave 14763 max 14763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14763 Ave neighs/atom = 127.267 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 : 1602627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1602627 -330.16085 -330.16085 520.84396 142.53911 -17.090156 1437.0829 -330.16085 0 1602700 -330.17399 -330.17399 7.6897626 -23.781849 34.247592 12.603545 -330.17399 0 1602800 -330.17419 -330.17419 12.716408 15.996255 18.088825 4.0641429 -330.17419 0 1602900 -330.1742 -330.1742 1.3713799 0.61984551 1.1657616 2.3285325 -330.1742 0 1603000 -330.1742 -330.1742 -0.24447137 -0.16490883 -0.30090204 -0.26760325 -330.1742 0 1603100 -330.1742 -330.1742 0.04369011 0.08944066 0.37081702 -0.32918735 -330.1742 0 1603200 -330.1742 -330.1742 0.014592997 0.058185364 0.098369346 -0.11277572 -330.1742 0 1603300 -330.1742 -330.1742 -0.10077721 -0.15807373 -0.098674171 -0.045583745 -330.1742 0 1603400 -330.1742 -330.1742 -0.0033303461 -0.029818448 0.0098880923 0.0099393172 -330.1742 0 1603438 -330.1742 -330.1742 -0.0014308148 0.0058427121 -0.00081720437 -0.0093179522 -330.1742 0 Loop time of 0.846962 on 1 procs for 811 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 = -330.160851058 -330.17419705 -330.17419705 Force two-norm initial, final = 1.85793 1.3882e-05 Force max component initial, final = 1.78065 1.15424e-05 Final line search alpha, max atom move = 1 1.15424e-05 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67775 | 0.67775 | 0.67775 | 0.0 | 80.02 Neigh | 0.064807 | 0.064807 | 0.064807 | 0.0 | 7.65 Comm | 0.026356 | 0.026356 | 0.026356 | 0.0 | 3.11 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.02 Modify | 0.0010202 | 0.0010202 | 0.0010202 | 0.0 | 0.12 Other | | 0.07684 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 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 : 1603438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1603438 -330.0658 -330.0658 515.02081 84.31012 14.374974 1446.3773 -330.0658 0 1603500 -330.0787 -330.0787 -47.030657 -93.728955 -21.016133 -26.346884 -330.0787 0 1603600 -330.07887 -330.07887 -3.7533849 -6.5308273 -1.2559424 -3.4733851 -330.07887 0 1603700 -330.07887 -330.07887 0.050414184 0.18150334 -0.47555019 0.4452894 -330.07887 0 1603800 -330.07887 -330.07887 -0.0030857239 0.026735157 -0.020198704 -0.015793626 -330.07887 0 1603900 -330.07887 -330.07887 0.00055446737 0.0066416633 -0.0026122088 -0.0023660525 -330.07887 0 1604000 -330.07887 -330.07887 -0.00024430208 -0.00024952935 -0.00020671969 -0.00027665719 -330.07887 0 1604100 -330.07887 -330.07887 -6.5076159e-07 -9.5648915e-07 -9.1482051e-07 -8.0975115e-08 -330.07887 0 1604200 -330.07887 -330.07887 -1.2282433e-08 -1.2139709e-08 -2.1676912e-08 -3.0306771e-09 -330.07887 0 1604298 -330.07887 -330.07887 -2.5959694e-10 -2.0870439e-09 2.5702072e-08 -2.4393819e-08 -330.07887 0 Loop time of 0.880279 on 1 procs for 860 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 = -330.065796465 -330.078870311 -330.078870311 Force two-norm initial, final = 1.8634 4.75349e-11 Force max component initial, final = 1.79283 3.1871e-11 Final line search alpha, max atom move = 1 3.1871e-11 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73847 | 0.73847 | 0.73847 | 0.0 | 83.89 Neigh | 0.039169 | 0.039169 | 0.039169 | 0.0 | 4.45 Comm | 0.024478 | 0.024478 | 0.024478 | 0.0 | 2.78 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.02 Modify | 0.0010264 | 0.0010264 | 0.0010264 | 0.0 | 0.12 Other | | 0.07696 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 90 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1604298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1604298 -329.97548 -329.97548 491.59681 41.062088 34.572362 1399.156 -329.97548 0 1604300 -329.97665 -329.97665 -29.401108 33.443889 49.232844 -170.88006 -329.97665 0 1604400 -329.98728 -329.98728 -0.93258531 -6.3930203 -0.13246148 3.7277258 -329.98728 0 1604500 -329.98733 -329.98733 -1.4123926 0.74703756 -2.1825863 -2.8016291 -329.98733 0 1604600 -329.98733 -329.98733 -1.5775241 -2.0167864 -0.79171493 -1.924071 -329.98733 0 1604700 -329.98733 -329.98733 -0.58536192 -1.3477868 -0.99148479 0.58318578 -329.98733 0 1604800 -329.98733 -329.98733 -0.45847111 -0.12035418 -1.0384138 -0.21664537 -329.98733 0 1604900 -329.98733 -329.98733 -0.43651135 -0.41825192 -0.90726073 0.015978612 -329.98733 0 1605000 -329.98733 -329.98733 -0.11099117 -0.0641122 -0.018279754 -0.25058156 -329.98733 0 1605100 -329.98733 -329.98733 -4.7077733e-05 -0.00025138501 -0.00020946144 0.00031961326 -329.98733 0 1605157 -329.98733 -329.98733 -5.8182678e-06 -0.00015370214 -0.00019636448 0.00033261182 -329.98733 0 Loop time of 0.845581 on 1 procs for 859 steps with 116 atoms 94.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.975479734 -329.987327983 -329.987327983 Force two-norm initial, final = 1.79955 1.24424e-06 Force max component initial, final = 1.73496 4.1236e-07 Final line search alpha, max atom move = 1 4.1236e-07 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68899 | 0.68899 | 0.68899 | 0.0 | 81.48 Neigh | 0.039491 | 0.039491 | 0.039491 | 0.0 | 4.67 Comm | 0.025024 | 0.025024 | 0.025024 | 0.0 | 2.96 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00098181 | 0.00098181 | 0.00098181 | 0.0 | 0.12 Other | | 0.09093 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 93 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 : 1605157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1605157 -329.89319 -329.89319 453.46727 9.8954394 45.654245 1304.8521 -329.89319 0 1605200 -329.90286 -329.90286 -60.697216 -81.356188 -109.88967 9.1542128 -329.90286 0 1605300 -329.90322 -329.90322 1.149681 1.1138119 -1.8464016 4.1816327 -329.90322 0 1605400 -329.90322 -329.90322 0.16655193 0.14564379 0.21662245 0.13738953 -329.90322 0 1605500 -329.90322 -329.90322 0.0053931397 -0.26617395 -0.23628259 0.51863595 -329.90322 0 1605600 -329.90322 -329.90322 -0.00089941269 -0.00046763609 -0.0015026511 -0.00072795088 -329.90322 0 1605611 -329.90322 -329.90322 2.7040034e-05 -0.00027721464 0.00041989904 -6.1564291e-05 -329.90322 0 Loop time of 0.874115 on 1 procs for 454 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 = -329.893194788 -329.903222991 -329.903222991 Force two-norm initial, final = 1.677 1.43977e-06 Force max component initial, final = 1.61864 5.21047e-07 Final line search alpha, max atom move = 1 5.21047e-07 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72088 | 0.72088 | 0.72088 | 0.0 | 82.47 Neigh | 0.067152 | 0.067152 | 0.067152 | 0.0 | 7.68 Comm | 0.015283 | 0.015283 | 0.015283 | 0.0 | 1.75 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.0005033 | 0.0005033 | 0.0005033 | 0.0 | 0.06 Other | | 0.07019 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 126 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1605611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1605611 -329.82055 -329.82055 399.95172 -19.091644 46.892074 1172.0547 -329.82055 0 1605700 -329.82845 -329.82845 5.4599256 23.039694 9.6940449 -16.353962 -329.82845 0 1605800 -329.82847 -329.82847 -3.720143 -7.5930567 -0.92812575 -2.6392466 -329.82847 0 1605900 -329.82848 -329.82848 -0.0091579076 0.16042873 0.1163001 -0.30420255 -329.82848 0 1606000 -329.82848 -329.82848 -0.070958707 -0.028666733 -0.098731277 -0.085478111 -329.82848 0 1606100 -329.82848 -329.82848 -0.041806628 -0.04441898 -0.035685453 -0.045315452 -329.82848 0 1606200 -329.82848 -329.82848 -0.032432344 -0.073505468 0.005684176 -0.029475739 -329.82848 0 1606300 -329.82848 -329.82848 -0.034390473 -0.051131654 -0.0043863985 -0.047653367 -329.82848 0 1606400 -329.82848 -329.82848 5.9209325e-05 0.0003573505 -0.00011752698 -6.2195546e-05 -329.82848 0 1606461 -329.82848 -329.82848 -2.6373521e-05 -4.3638211e-05 -6.735258e-05 3.1870229e-05 -329.82848 0 Loop time of 0.775211 on 1 procs for 850 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 = -329.820552138 -329.828479066 -329.828479066 Force two-norm initial, final = 1.50601 1.38977e-07 Force max component initial, final = 1.45444 8.36039e-08 Final line search alpha, max atom move = 1 8.36039e-08 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61323 | 0.61323 | 0.61323 | 0.0 | 79.10 Neigh | 0.054374 | 0.054374 | 0.054374 | 0.0 | 7.01 Comm | 0.022283 | 0.022283 | 0.022283 | 0.0 | 2.87 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00086594 | 0.00086594 | 0.00086594 | 0.0 | 0.11 Other | | 0.0843 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 82 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1606461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1606461 -329.75783 -329.75783 336.08462 -45.772236 40.08376 1013.9423 -329.75783 0 1606500 -329.76353 -329.76353 38.760027 56.835011 34.535641 24.909428 -329.76353 0 1606600 -329.76368 -329.76368 21.228353 12.592959 23.493732 27.598368 -329.76368 0 1606700 -329.76369 -329.76369 0.76653556 -0.26131646 0.037783182 2.5231399 -329.76369 0 1606800 -329.76369 -329.76369 0.2181475 0.57578344 0.23012121 -0.15146214 -329.76369 0 1606900 -329.76369 -329.76369 -0.013437524 -0.0070030826 -0.035338175 0.0020286869 -329.76369 0 1607000 -329.76369 -329.76369 4.977046e-05 0.0005017851 0.0002760845 -0.00062855822 -329.76369 0 1607100 -329.76369 -329.76369 6.8672186e-07 -3.2270162e-06 -3.2145262e-06 8.501708e-06 -329.76369 0 1607200 -329.76369 -329.76369 3.786393e-08 3.0811625e-08 -1.5416765e-08 9.8196931e-08 -329.76369 0 1607283 -329.76369 -329.76369 -2.4211064e-09 -4.6458057e-10 -1.7785777e-09 -5.0201609e-09 -329.76369 0 Loop time of 0.715062 on 1 procs for 822 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.757831773 -329.763685858 -329.763685858 Force two-norm initial, final = 1.3035 1.43087e-11 Force max component initial, final = 1.25865 6.23105e-12 Final line search alpha, max atom move = 1 6.23105e-12 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58633 | 0.58633 | 0.58633 | 0.0 | 82.00 Neigh | 0.036738 | 0.036738 | 0.036738 | 0.0 | 5.14 Comm | 0.02232 | 0.02232 | 0.02232 | 0.0 | 3.12 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.02 Modify | 0.0008657 | 0.0008657 | 0.0008657 | 0.0 | 0.12 Other | | 0.06865 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 90 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1607283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1607283 -329.70482 -329.70482 270.63827 -61.356539 29.374867 843.89647 -329.70482 0 1607300 -329.70852 -329.70852 7.5235895 -106.98562 27.632664 101.92372 -329.70852 0 1607400 -329.70885 -329.70885 -0.38285491 -9.6370011 4.5821259 3.9063105 -329.70885 0 1607500 -329.70885 -329.70885 -0.077639029 0.96328695 -0.66590602 -0.53029802 -329.70885 0 1607600 -329.70885 -329.70885 -0.022590332 0.046154224 0.19743278 -0.311358 -329.70885 0 1607700 -329.70885 -329.70885 -0.12857187 -0.011723808 -0.086412731 -0.28757906 -329.70885 0 1607800 -329.70885 -329.70885 0.006008225 -0.00024077979 -0.020277516 0.03854297 -329.70885 0 1607900 -329.70885 -329.70885 -0.050704405 -0.040026933 -0.085058709 -0.027027572 -329.70885 0 1608000 -329.70885 -329.70885 0.00077111785 -0.0048296054 -0.0064706101 0.013613569 -329.70885 0 1608100 -329.70885 -329.70885 1.5466847e-06 -3.5940604e-06 1.9062425e-05 -1.0828311e-05 -329.70885 0 1608200 -329.70885 -329.70885 -3.3483031e-07 -3.7948204e-07 -2.9110944e-07 -3.3389945e-07 -329.70885 0 1608207 -329.70885 -329.70885 2.632555e-07 5.1817365e-07 -9.4168292e-08 3.6576116e-07 -329.70885 0 Loop time of 0.715427 on 1 procs for 924 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.704822286 -329.708852864 -329.708852864 Force two-norm initial, final = 1.08618 8.30212e-10 Force max component initial, final = 1.04786 6.43643e-10 Final line search alpha, max atom move = 1 6.43643e-10 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60519 | 0.60519 | 0.60519 | 0.0 | 84.59 Neigh | 0.018807 | 0.018807 | 0.018807 | 0.0 | 2.63 Comm | 0.021531 | 0.021531 | 0.021531 | 0.0 | 3.01 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.03 Modify | 0.00084114 | 0.00084114 | 0.00084114 | 0.0 | 0.12 Other | | 0.06888 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 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 : 1608207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1608207 -329.66143 -329.66143 209.78976 -59.540983 17.804594 671.10567 -329.66143 0 1608300 -329.66397 -329.66397 -0.96997193 -5.9173209 22.734168 -19.726763 -329.66397 0 1608400 -329.66398 -329.66398 -0.045006983 0.0071164129 0.18772279 -0.32986015 -329.66398 0 1608500 -329.66398 -329.66398 -0.22282196 -0.37663291 -0.47960096 0.187768 -329.66398 0 1608591 -329.66398 -329.66398 -0.00012538285 0.014252352 -0.010507882 -0.0041206186 -329.66398 0 Loop time of 0.319904 on 1 procs for 384 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.661429879 -329.663982194 -329.663982194 Force two-norm initial, final = 0.864614 2.26625e-05 Force max component initial, final = 0.833497 1.77061e-05 Final line search alpha, max atom move = 1 1.77061e-05 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25651 | 0.25651 | 0.25651 | 0.0 | 80.18 Neigh | 0.022999 | 0.022999 | 0.022999 | 0.0 | 7.19 Comm | 0.010361 | 0.010361 | 0.010361 | 0.0 | 3.24 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.02 Modify | 0.00039577 | 0.00039577 | 0.00039577 | 0.0 | 0.12 Other | | 0.02959 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14665 ave 14665 max 14665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14665 Ave neighs/atom = 126.422 Neighbor list builds = 58 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1608591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1608591 -329.62792 -329.62792 157.19808 -37.616157 7.7475054 501.46289 -329.62792 0 1608600 -329.62895 -329.62895 -140.50623 -270.92276 17.579204 -168.17514 -329.62895 0 1608700 -329.62935 -329.62935 -1.194688 -5.9361933 6.5227854 -4.1706561 -329.62935 0 1608800 -329.62936 -329.62936 0.64929661 1.3447542 -0.63276385 1.2358995 -329.62936 0 1608900 -329.62936 -329.62936 0.0081926042 0.012034198 0.0052772436 0.0072663708 -329.62936 0 1608995 -329.62936 -329.62936 1.2073444e-06 -3.5285606e-05 -1.5757178e-05 5.4664817e-05 -329.62936 0 Loop time of 0.367512 on 1 procs for 404 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.627918042 -329.629356764 -329.629356764 Force two-norm initial, final = 0.645353 2.19635e-07 Force max component initial, final = 0.622917 6.79013e-08 Final line search alpha, max atom move = 1 6.79013e-08 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28985 | 0.28985 | 0.28985 | 0.0 | 78.87 Neigh | 0.030603 | 0.030603 | 0.030603 | 0.0 | 8.33 Comm | 0.012064 | 0.012064 | 0.012064 | 0.0 | 3.28 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.03 Modify | 0.00045657 | 0.00045657 | 0.00045657 | 0.0 | 0.12 Other | | 0.03445 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14675 ave 14675 max 14675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14675 Ave neighs/atom = 126.509 Neighbor list builds = 70 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1608995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1608995 -329.60496 -329.60496 110.37753 -5.3887659 1.0153928 335.50595 -329.60496 0 1609000 -329.60539 -329.60539 -49.423063 -105.35904 -128.28644 85.376298 -329.60539 0 1609100 -329.60562 -329.60562 0.24639364 1.0025407 -2.4157086 2.1523488 -329.60562 0 1609200 -329.60562 -329.60562 -0.73030347 -0.91723451 -0.38656333 -0.88711257 -329.60562 0 1609300 -329.60562 -329.60562 -0.0072629961 0.038973578 -0.03679404 -0.023968526 -329.60562 0 1609400 -329.60562 -329.60562 0.0028814357 0.047369972 -0.0045278778 -0.034197788 -329.60562 0 1609500 -329.60562 -329.60562 8.7303599e-06 0.00026649091 -0.00019238576 -4.7914076e-05 -329.60562 0 1609600 -329.60562 -329.60562 -9.905238e-08 1.4768489e-08 -1.1452983e-07 -1.973958e-07 -329.60562 0 1609629 -329.60562 -329.60562 1.4863362e-08 5.2156023e-09 6.5406943e-08 -2.603246e-08 -329.60562 0 Loop time of 0.510863 on 1 procs for 634 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.604962338 -329.605621381 -329.605621381 Force two-norm initial, final = 0.43087 2.92931e-10 Force max component initial, final = 0.416823 1.19864e-10 Final line search alpha, max atom move = 1 1.19864e-10 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42044 | 0.42044 | 0.42044 | 0.0 | 82.30 Neigh | 0.025363 | 0.025363 | 0.025363 | 0.0 | 4.96 Comm | 0.015929 | 0.015929 | 0.015929 | 0.0 | 3.12 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00063229 | 0.00063229 | 0.00063229 | 0.0 | 0.12 Other | | 0.04837 | | | 9.47 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: 14675 ave 14675 max 14675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14675 Ave neighs/atom = 126.509 Neighbor list builds = 63 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1609629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1609629 -329.59338 -329.59338 59.413053 11.863728 -1.5742312 167.94966 -329.59338 0 1609700 -329.59356 -329.59356 -1.0915991 -3.2099635 1.4959133 -1.5607471 -329.59356 0 1609800 -329.59356 -329.59356 0.68682022 0.77507251 -0.33379003 1.6191782 -329.59356 0 1609900 -329.59356 -329.59356 0.11067345 0.12436381 0.062075601 0.14558094 -329.59356 0 1610000 -329.59356 -329.59356 0.27641077 0.22205415 0.34217096 0.2650072 -329.59356 0 1610100 -329.59356 -329.59356 0.00030433383 0.026758135 -0.021550411 -0.0042947222 -329.59356 0 1610200 -329.59356 -329.59356 5.6243553e-05 -0.00062944044 0.00023627483 0.00056189628 -329.59356 0 1610300 -329.59356 -329.59356 0.00060597307 0.0030603418 -0.00025675439 -0.00098566822 -329.59356 0 1610326 -329.59356 -329.59356 2.2037997e-05 -0.0011738927 0.00065562098 0.00058438574 -329.59356 0 Loop time of 0.552303 on 1 procs for 697 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.593379341 -329.593558041 -329.593558041 Force two-norm initial, final = 0.216671 1.8723e-06 Force max component initial, final = 0.208677 1.45862e-06 Final line search alpha, max atom move = 1 1.45862e-06 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47056 | 0.47056 | 0.47056 | 0.0 | 85.20 Neigh | 0.010851 | 0.010851 | 0.010851 | 0.0 | 1.96 Comm | 0.016289 | 0.016289 | 0.016289 | 0.0 | 2.95 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.03 Modify | 0.00067306 | 0.00067306 | 0.00067306 | 0.0 | 0.12 Other | | 0.05378 | | | 9.74 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: 14659 ave 14659 max 14659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14659 Ave neighs/atom = 126.371 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 : 1610326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1610326 -329.59363 -329.59363 -1.2801278 0.69166235 -1.2110478 -3.320998 -329.59363 0 1610400 -329.59365 -329.59365 -0.60296692 -1.3098202 -0.45301922 -0.046061335 -329.59365 0 1610500 -329.59365 -329.59365 -0.51205396 0.2374403 -0.20150128 -1.5721009 -329.59365 0 1610600 -329.59365 -329.59365 0.01869863 0.20004015 -0.22796737 0.084023106 -329.59365 0 1610700 -329.59365 -329.59365 0.00083291355 0.0017807206 -0.0024090236 0.0031270437 -329.59365 0 1610800 -329.59365 -329.59365 0.072912187 0.11635628 0.056442757 0.045937521 -329.59365 0 1610900 -329.59365 -329.59365 0.0001248954 0.00066361725 -0.00013289571 -0.00015603532 -329.59365 0 1610923 -329.59365 -329.59365 -0.00063512169 -0.00013868186 -0.0012866145 -0.0004800687 -329.59365 0 Loop time of 0.483507 on 1 procs for 597 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 = -329.593632853 -329.593646244 -329.593646244 Force two-norm initial, final = 0.0159883 1.85746e-06 Force max component initial, final = 0.00564745 1.5987e-06 Final line search alpha, max atom move = 1 1.5987e-06 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41846 | 0.41846 | 0.41846 | 0.0 | 86.55 Neigh | 0.0010359 | 0.0010359 | 0.0010359 | 0.0 | 0.21 Comm | 0.014325 | 0.014325 | 0.014325 | 0.0 | 2.96 Output | 0.00010943 | 0.00010943 | 0.00010943 | 0.0 | 0.02 Modify | 0.00061607 | 0.00061607 | 0.00061607 | 0.0 | 0.13 Other | | 0.04896 | | | 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: 14659 ave 14659 max 14659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14659 Ave neighs/atom = 126.371 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 : 1610923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1610923 -329.60571 -329.60571 -60.199727 -10.920033 -0.72403366 -168.95512 -329.60571 0 1611000 -329.60589 -329.60589 1.3002934 0.17336615 8.281984 -4.55447 -329.60589 0 1611100 -329.60589 -329.60589 -0.52673183 -0.73054383 -0.1862077 -0.66344395 -329.60589 0 1611200 -329.60589 -329.60589 -0.52388458 -0.15261945 -0.74283369 -0.6762006 -329.60589 0 1611300 -329.60589 -329.60589 0.13232931 0.12462461 0.1083686 0.16399472 -329.60589 0 1611400 -329.60589 -329.60589 0.031453229 0.064327194 0.046719065 -0.016686573 -329.60589 0 1611500 -329.60589 -329.60589 0.004251025 0.017590832 -0.0063538809 0.0015161237 -329.60589 0 1611600 -329.60589 -329.60589 8.8907966e-05 0.00020073841 0.00029820675 -0.00023222127 -329.60589 0 1611652 -329.60589 -329.60589 5.0430559e-08 -3.9628622e-05 -3.7865497e-05 7.764541e-05 -329.60589 0 Loop time of 0.983816 on 1 procs for 729 steps with 116 atoms 61.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.605707889 -329.605891495 -329.605891495 Force two-norm initial, final = 0.217682 1.45695e-07 Force max component initial, final = 0.209938 9.64797e-08 Final line search alpha, max atom move = 1 9.64797e-08 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.867 | 0.867 | 0.867 | 0.0 | 88.13 Neigh | 0.008091 | 0.008091 | 0.008091 | 0.0 | 0.82 Comm | 0.033226 | 0.033226 | 0.033226 | 0.0 | 3.38 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.01 Modify | 0.00079083 | 0.00079083 | 0.00079083 | 0.0 | 0.08 Other | | 0.07459 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14659 ave 14659 max 14659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14659 Ave neighs/atom = 126.371 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 : 1611652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1611652 -329.62918 -329.62918 -106.38934 4.8784942 -2.9350933 -321.11142 -329.62918 0 1611700 -329.62981 -329.62981 -1.1509774 -11.488797 14.469623 -6.4337578 -329.62981 0 1611800 -329.62982 -329.62982 1.21246 0.99071733 0.21655266 2.4301099 -329.62982 0 1611900 -329.62983 -329.62983 0.29435999 0.79725199 -0.78975655 0.87558454 -329.62983 0 1612000 -329.62983 -329.62983 0.26865539 0.44342326 -0.31931974 0.68186265 -329.62983 0 1612100 -329.62983 -329.62983 -0.24298883 -0.45504521 -0.65230705 0.37838578 -329.62983 0 1612200 -329.62983 -329.62983 -0.041151225 -0.085614083 -0.025201319 -0.012638273 -329.62983 0 1612300 -329.62983 -329.62983 -0.0054842098 -0.0047369567 0.0035905985 -0.015306271 -329.62983 0 1612400 -329.62983 -329.62983 0.00028806469 0.0034816086 -0.0028441865 0.000226772 -329.62983 0 1612500 -329.62983 -329.62983 1.7026998e-05 1.7694242e-05 1.5165866e-05 1.8220885e-05 -329.62983 0 1612600 -329.62983 -329.62983 -6.3116905e-09 -1.8604625e-09 -8.7248071e-09 -8.3498019e-09 -329.62983 0 1612603 -329.62983 -329.62983 1.3195151e-08 1.3273589e-08 3.6034725e-08 -9.7228596e-09 -329.62983 0 Loop time of 0.822382 on 1 procs for 951 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.629180499 -329.629826762 -329.629826762 Force two-norm initial, final = 0.412418 5.11708e-11 Force max component initial, final = 0.398979 4.47682e-11 Final line search alpha, max atom move = 1 4.47682e-11 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69646 | 0.69646 | 0.69646 | 0.0 | 84.69 Neigh | 0.016185 | 0.016185 | 0.016185 | 0.0 | 1.97 Comm | 0.025005 | 0.025005 | 0.025005 | 0.0 | 3.04 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.02 Modify | 0.0010505 | 0.0010505 | 0.0010505 | 0.0 | 0.13 Other | | 0.08349 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14675 ave 14675 max 14675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14675 Ave neighs/atom = 126.509 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 : 1612603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1612603 -329.66334 -329.66334 -146.38682 34.85143 -9.0580402 -464.95384 -329.66334 0 1612700 -329.66471 -329.66471 8.2195029 13.580875 10.626163 0.45147046 -329.66471 0 1612800 -329.66471 -329.66471 0.15128062 -0.18384674 -0.20177009 0.83945867 -329.66471 0 1612900 -329.66471 -329.66471 0.66683891 -0.16102107 0.9857292 1.1758086 -329.66471 0 1613000 -329.66471 -329.66471 -0.051619594 -0.31525817 -0.034342225 0.19474161 -329.66471 0 1613100 -329.66471 -329.66471 -0.13915928 -0.0977617 -0.047305949 -0.27241018 -329.66471 0 1613200 -329.66471 -329.66471 -0.02223506 -0.077471708 -0.073653197 0.084419725 -329.66471 0 1613300 -329.66471 -329.66471 -0.083193946 0.035262439 -0.027633773 -0.2572105 -329.66471 0 1613400 -329.66471 -329.66471 -0.0057844756 -0.011786698 -0.028781678 0.023214949 -329.66471 0 1613500 -329.66471 -329.66471 -7.901982e-06 -1.4460077e-05 3.5550562e-06 -1.2800925e-05 -329.66471 0 1613542 -329.66471 -329.66471 -1.8782545e-06 2.3840537e-05 4.9988909e-06 -3.4474191e-05 -329.66471 0 Loop time of 0.955579 on 1 procs for 939 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 = -329.663340058 -329.664714811 -329.664714811 Force two-norm initial, final = 0.598569 5.28425e-08 Force max component initial, final = 0.577644 4.28318e-08 Final line search alpha, max atom move = 1 4.28318e-08 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81122 | 0.81122 | 0.81122 | 0.0 | 84.89 Neigh | 0.029656 | 0.029656 | 0.029656 | 0.0 | 3.10 Comm | 0.02666 | 0.02666 | 0.02666 | 0.0 | 2.79 Output | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 0.02 Modify | 0.001066 | 0.001066 | 0.001066 | 0.0 | 0.11 Other | | 0.08678 | | | 9.08 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: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 70 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1613542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1613542 -329.70764 -329.70764 -191.29543 53.456077 -18.206392 -609.13598 -329.70764 0 1613600 -329.71 -329.71 -41.590145 -58.078849 -22.535909 -44.155676 -329.71 0 1613700 -329.71005 -329.71005 -5.2044828 -3.7936956 -6.3875913 -5.4321614 -329.71005 0 1613800 -329.71005 -329.71005 -0.17792868 -0.24390128 -0.11778957 -0.17209518 -329.71005 0 1613900 -329.71005 -329.71005 -0.011738643 -0.058176938 0.036562675 -0.013601667 -329.71005 0 1614000 -329.71005 -329.71005 -0.0088271214 0.00030750737 -0.028902016 0.0021131443 -329.71005 0 1614004 -329.71005 -329.71005 -0.010401044 -0.028528972 0.01308613 -0.01576029 -329.71005 0 Loop time of 0.516369 on 1 procs for 462 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 = -329.707642579 -329.710048084 -329.710048084 Force two-norm initial, final = 0.784849 6.05022e-05 Force max component initial, final = 0.756666 3.54286e-05 Final line search alpha, max atom move = 1 3.54286e-05 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43697 | 0.43697 | 0.43697 | 0.0 | 84.62 Neigh | 0.022715 | 0.022715 | 0.022715 | 0.0 | 4.40 Comm | 0.01359 | 0.01359 | 0.01359 | 0.0 | 2.63 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00053954 | 0.00053954 | 0.00053954 | 0.0 | 0.10 Other | | 0.04245 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 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 : 1614004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1614004 -329.76205 -329.76205 -244.44168 51.287673 -28.511906 -756.1008 -329.76205 0 1614100 -329.76581 -329.76581 0.69801292 6.2848595 2.3190503 -6.5098711 -329.76581 0 1614200 -329.76583 -329.76583 1.5268962 0.082724772 2.2133644 2.2845993 -329.76583 0 1614300 -329.76583 -329.76583 0.32680131 0.67781357 -0.10200908 0.40459943 -329.76583 0 1614400 -329.76584 -329.76584 -0.15222635 1.3674368 -1.31015 -0.51396585 -329.76584 0 1614500 -329.76584 -329.76584 -0.00016773252 -0.0014476106 -0.00084241755 0.0017868306 -329.76584 0 1614600 -329.76584 -329.76584 1.0495833e-05 3.9428414e-05 7.3378e-06 -1.5278716e-05 -329.76584 0 1614602 -329.76584 -329.76584 5.55597e-05 5.9804604e-05 -0.00017661403 0.00028348852 -329.76584 0 Loop time of 0.622571 on 1 procs for 598 steps with 116 atoms 90.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.762053688 -329.765835379 -329.765835379 Force two-norm initial, final = 0.972603 4.26135e-07 Force max component initial, final = 0.939054 3.52117e-07 Final line search alpha, max atom move = 1 3.52117e-07 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50853 | 0.50853 | 0.50853 | 0.0 | 81.68 Neigh | 0.038603 | 0.038603 | 0.038603 | 0.0 | 6.20 Comm | 0.018647 | 0.018647 | 0.018647 | 0.0 | 3.00 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00069857 | 0.00069857 | 0.00069857 | 0.0 | 0.11 Other | | 0.05597 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 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 : 1614602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1614602 -329.82704 -329.82704 -301.77207 32.828861 -37.768693 -900.37637 -329.82704 0 1614700 -329.8325 -329.8325 -0.082110305 28.417639 -29.022188 0.35821783 -329.8325 0 1614800 -329.83252 -329.83252 1.2109268 1.2346606 0.82829446 1.5698254 -329.83252 0 1614900 -329.83252 -329.83252 0.26300479 0.276721 0.92094151 -0.40864814 -329.83252 0 1615000 -329.83253 -329.83253 0.81587908 0.60486843 1.4307116 0.41205725 -329.83253 0 1615100 -329.83253 -329.83253 0.15337834 -0.017225035 0.54730776 -0.069947697 -329.83253 0 1615200 -329.83253 -329.83253 0.10242566 0.0094831167 0.16244378 0.1353501 -329.83253 0 1615300 -329.83253 -329.83253 0.086588587 0.10390228 0.090483498 0.065379983 -329.83253 0 1615400 -329.83253 -329.83253 -0.042213613 -0.010452313 -0.10784973 -0.008338796 -329.83253 0 1615500 -329.83253 -329.83253 -0.0059819511 -0.0064884692 -0.00097607281 -0.010481311 -329.83253 0 1615600 -329.83253 -329.83253 -0.004639001 -0.0023310512 -0.0022306534 -0.0093552984 -329.83253 0 1615625 -329.83253 -329.83253 0.0013337488 0.0038330465 -0.0011965831 0.0013647831 -329.83253 0 Loop time of 0.954155 on 1 procs for 1023 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 = -329.827041094 -329.832525263 -329.832525263 Force two-norm initial, final = 1.15621 1.10249e-05 Force max component initial, final = 1.11798 4.75733e-06 Final line search alpha, max atom move = 1 4.75733e-06 Iterations, force evaluations = 1023 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77633 | 0.77633 | 0.77633 | 0.0 | 81.36 Neigh | 0.042128 | 0.042128 | 0.042128 | 0.0 | 4.42 Comm | 0.028981 | 0.028981 | 0.028981 | 0.0 | 3.04 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.02 Modify | 0.0011115 | 0.0011115 | 0.0011115 | 0.0 | 0.12 Other | | 0.1054 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 114 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1615625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1615625 -329.90317 -329.90317 -354.75266 6.8827394 -43.274074 -1027.8666 -329.90317 0 1615700 -329.91041 -329.91041 -11.693233 -1.6033768 14.894127 -48.37045 -329.91041 0 1615800 -329.91052 -329.91052 6.6695018 9.6614955 7.0883681 3.2586419 -329.91052 0 1615900 -329.91052 -329.91052 0.61544836 1.5226601 -0.08193157 0.4056166 -329.91052 0 1616000 -329.91052 -329.91052 2.1783459 1.9588667 2.9235153 1.6526556 -329.91052 0 1616100 -329.91052 -329.91052 -0.04580613 -0.11213857 0.0087659482 -0.034045771 -329.91052 0 1616200 -329.91052 -329.91052 -0.0078240704 -0.0083841434 -0.0059457611 -0.0091423068 -329.91052 0 1616300 -329.91052 -329.91052 -2.1254022e-05 7.7225901e-05 2.1860626e-05 -0.00016284859 -329.91052 0 1616400 -329.91052 -329.91052 -1.7075285e-08 -1.5072868e-08 -2.7375644e-07 2.3760345e-07 -329.91052 0 1616500 -329.91052 -329.91052 3.7799739e-09 5.2471682e-09 -4.4015268e-09 1.049428e-08 -329.91052 0 1616600 -329.91052 -329.91052 6.5114485e-09 2.0175235e-09 1.4353821e-08 3.1630008e-09 -329.91052 0 1616607 -329.91052 -329.91052 -1.7229823e-08 -3.0970559e-09 -2.76591e-08 -2.0933313e-08 -329.91052 0 Loop time of 0.891075 on 1 procs for 982 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.9031694 -329.910524099 -329.910524099 Force two-norm initial, final = 1.31932 4.41812e-11 Force max component initial, final = 1.2759 3.43227e-11 Final line search alpha, max atom move = 1 3.43227e-11 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71922 | 0.71922 | 0.71922 | 0.0 | 80.71 Neigh | 0.051204 | 0.051204 | 0.051204 | 0.0 | 5.75 Comm | 0.029523 | 0.029523 | 0.029523 | 0.0 | 3.31 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.02 Modify | 0.0011115 | 0.0011115 | 0.0011115 | 0.0 | 0.12 Other | | 0.0898 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 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 : 1616607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1616607 -329.99017 -329.99017 -392.13375 -15.827547 -41.520281 -1119.0534 -329.99017 0 1616700 -329.9992 -329.9992 22.97879 18.279976 32.439633 18.21676 -329.9992 0 1616800 -329.99924 -329.99924 -0.34021147 -0.28209106 -0.28059439 -0.45794895 -329.99924 0 1616900 -329.99924 -329.99924 -0.016333738 -0.0019581105 0.12735325 -0.17439635 -329.99924 0 1617000 -329.99924 -329.99924 0.05625614 -0.012434251 0.049201043 0.13200163 -329.99924 0 1617100 -329.99924 -329.99924 2.2511721e-05 0.0002120391 0.00028189083 -0.00042639477 -329.99924 0 1617142 -329.99924 -329.99924 -4.6815796e-06 -1.0513066e-05 -1.26344e-05 9.1027271e-06 -329.99924 0 Loop time of 0.525471 on 1 procs for 535 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 = -329.990168299 -329.999238947 -329.999238947 Force two-norm initial, final = 1.43749 3.75867e-08 Force max component initial, final = 1.38862 1.56725e-08 Final line search alpha, max atom move = 1 1.56725e-08 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41598 | 0.41598 | 0.41598 | 0.0 | 79.16 Neigh | 0.038824 | 0.038824 | 0.038824 | 0.0 | 7.39 Comm | 0.020228 | 0.020228 | 0.020228 | 0.0 | 3.85 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.0006156 | 0.0006156 | 0.0006156 | 0.0 | 0.12 Other | | 0.04972 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 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 : 1617142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1617142 -330.08584 -330.08584 -409.3513 -34.347331 -30.810925 -1162.8956 -330.08584 0 1617200 -330.09602 -330.09602 -19.474219 -19.807321 -32.429065 -6.1862698 -330.09602 0 1617300 -330.09616 -330.09616 0.11473781 2.5946288 -5.3725364 3.122121 -330.09616 0 1617400 -330.09616 -330.09616 2.6446104 1.1963561 3.1929319 3.5445431 -330.09616 0 1617500 -330.09617 -330.09617 0.088836612 0.10897164 0.069577873 0.08796032 -330.09617 0 1617600 -330.09617 -330.09617 0.0068724477 0.0090253867 0.0047644675 0.0068274889 -330.09617 0 1617700 -330.09617 -330.09617 0.002431181 0.0015965054 0.0032754736 0.0024215642 -330.09617 0 1617800 -330.09617 -330.09617 4.8056369e-06 9.639715e-06 9.6338744e-06 -4.8566788e-06 -330.09617 0 1617900 -330.09617 -330.09617 1.3687278e-06 9.0788551e-07 9.9602358e-07 2.2022742e-06 -330.09617 0 1618000 -330.09617 -330.09617 -4.1414144e-08 -4.4810201e-08 -2.5735452e-08 -5.369678e-08 -330.09617 0 1618068 -330.09617 -330.09617 2.3755069e-09 1.8031368e-09 -4.4513397e-09 9.7747236e-09 -330.09617 0 Loop time of 0.843472 on 1 procs for 926 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.085835415 -330.09616531 -330.09616531 Force two-norm initial, final = 1.4961 1.3669e-11 Force max component initial, final = 1.4425 1.21274e-11 Final line search alpha, max atom move = 1 1.21274e-11 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69324 | 0.69324 | 0.69324 | 0.0 | 82.19 Neigh | 0.03689 | 0.03689 | 0.03689 | 0.0 | 4.37 Comm | 0.02684 | 0.02684 | 0.02684 | 0.0 | 3.18 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.02 Modify | 0.001039 | 0.001039 | 0.001039 | 0.0 | 0.12 Other | | 0.08526 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 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 : 1618068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1618068 -330.18586 -330.18586 -410.52975 -59.534654 -12.32816 -1159.7264 -330.18586 0 1618100 -330.19626 -330.19626 -89.186929 -107.45236 -112.73493 -47.373496 -330.19626 0 1618200 -330.19677 -330.19677 -12.357631 -0.77357434 -20.670349 -15.628969 -330.19677 0 1618300 -330.19681 -330.19681 -0.34715573 0.25519088 0.18535342 -1.4820115 -330.19681 0 1618400 -330.19681 -330.19681 0.23936471 0.6032362 0.17290842 -0.058050494 -330.19681 0 1618500 -330.19681 -330.19681 0.058726716 0.10246233 -0.12430737 0.19802519 -330.19681 0 1618600 -330.19681 -330.19681 0.17162723 0.14351797 0.26343311 0.10793061 -330.19681 0 1618700 -330.19681 -330.19681 0.038483058 0.076702073 0.040018295 -0.001271195 -330.19681 0 1618800 -330.19681 -330.19681 0.022749133 0.020730031 0.020028411 0.027488957 -330.19681 0 1618900 -330.19681 -330.19681 7.6173239e-06 0.0001422222 0.00013308335 -0.00025245358 -330.19681 0 1618999 -330.19681 -330.19681 3.9371254e-08 -1.0300924e-07 1.0505433e-07 1.1606867e-07 -330.19681 0 Loop time of 0.891812 on 1 procs for 931 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.185858405 -330.196813582 -330.196813582 Force two-norm initial, final = 1.49543 1.02132e-09 Force max component initial, final = 1.43804 2.11072e-10 Final line search alpha, max atom move = 1 2.11072e-10 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6976 | 0.6976 | 0.6976 | 0.0 | 78.22 Neigh | 0.075438 | 0.075438 | 0.075438 | 0.0 | 8.46 Comm | 0.030186 | 0.030186 | 0.030186 | 0.0 | 3.38 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.03 Modify | 0.0010965 | 0.0010965 | 0.0010965 | 0.0 | 0.12 Other | | 0.08724 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 163 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 : 1618999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1618999 -330.28426 -330.28426 -393.68155 -93.348829 15.733872 -1103.4297 -330.28426 0 1619000 -330.28476 -330.28476 331.5144 460.83337 514.40079 19.309054 -330.28476 0 1619100 -330.29484 -330.29484 -7.6690664 -42.785343 44.398856 -24.620712 -330.29484 0 1619200 -330.29494 -330.29494 -0.14318954 0.30210861 0.53953442 -1.2712116 -330.29494 0 1619300 -330.29494 -330.29494 -1.8706528 -2.6264178 -0.66311192 -2.3224287 -330.29494 0 1619400 -330.29494 -330.29494 -0.028456925 0.11065582 0.032338363 -0.22836496 -330.29494 0 1619500 -330.29494 -330.29494 -0.10579283 -0.14922154 -0.092399603 -0.075757339 -330.29494 0 1619536 -330.29494 -330.29494 0.041571777 0.039511949 0.071079894 0.014123487 -330.29494 0 Loop time of 0.638118 on 1 procs for 537 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 = -330.284257495 -330.294941117 -330.294941117 Force two-norm initial, final = 1.42818 0.000103623 Force max component initial, final = 1.36776 8.80731e-05 Final line search alpha, max atom move = 1 8.80731e-05 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48511 | 0.48511 | 0.48511 | 0.0 | 76.02 Neigh | 0.051003 | 0.051003 | 0.051003 | 0.0 | 7.99 Comm | 0.018456 | 0.018456 | 0.018456 | 0.0 | 2.89 Output | 0.00011945 | 0.00011945 | 0.00011945 | 0.0 | 0.02 Modify | 0.00061226 | 0.00061226 | 0.00061226 | 0.0 | 0.10 Other | | 0.08282 | | | 12.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14788 ave 14788 max 14788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14788 Ave neighs/atom = 127.483 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 : 1619536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1619536 -330.3735 -330.3735 -350.87153 -130.26421 53.649805 -976.00017 -330.3735 0 1619600 -330.38248 -330.38248 11.808326 19.660721 5.3782648 10.385992 -330.38248 0 1619700 -330.38267 -330.38267 1.3842408 1.0191744 1.5652383 1.5683096 -330.38267 0 1619800 -330.38267 -330.38267 0.68921113 1.4146912 0.45428348 0.19865871 -330.38267 0 1619900 -330.38267 -330.38267 0.08788423 2.3732336 -1.4165007 -0.69308019 -330.38267 0 1620000 -330.38267 -330.38267 0.075127372 0.094783301 0.10980886 0.020789958 -330.38267 0 1620100 -330.38267 -330.38267 -0.010379326 -0.014894546 -0.014605316 -0.0016381152 -330.38267 0 1620200 -330.38267 -330.38267 0.0012865788 0.0015011095 0.0017391742 0.00061945287 -330.38267 0 1620300 -330.38267 -330.38267 0.00022512464 0.00019329463 0.00019420349 0.0002878758 -330.38267 0 1620400 -330.38267 -330.38267 -7.1523942e-09 -7.6380732e-09 -4.8845068e-10 -1.3330659e-08 -330.38267 0 1620401 -330.38267 -330.38267 1.2570235e-08 1.184263e-08 1.4136548e-08 1.1731526e-08 -330.38267 0 Loop time of 0.904187 on 1 procs for 865 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 = -330.373500919 -330.38267486 -330.38267486 Force two-norm initial, final = 1.27289 3.36116e-11 Force max component initial, final = 1.20941 1.75099e-11 Final line search alpha, max atom move = 1 1.75099e-11 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75745 | 0.75745 | 0.75745 | 0.0 | 83.77 Neigh | 0.038946 | 0.038946 | 0.038946 | 0.0 | 4.31 Comm | 0.025661 | 0.025661 | 0.025661 | 0.0 | 2.84 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.0010562 | 0.0010562 | 0.0010562 | 0.0 | 0.12 Other | | 0.0809 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 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 : 1620401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1620401 -330.44521 -330.44521 -271.67229 -160.32099 96.14748 -750.84336 -330.44521 0 1620500 -330.45129 -330.45129 -10.294285 -11.382481 3.3991387 -22.899512 -330.45129 0 1620600 -330.45143 -330.45143 -1.4969041 -0.58232676 -0.61260799 -3.2957777 -330.45143 0 1620700 -330.45143 -330.45143 -0.18957013 -0.11627858 -0.29479981 -0.15763199 -330.45143 0 1620800 -330.45143 -330.45143 -0.026293686 -0.0069775258 -0.025679469 -0.046224063 -330.45143 0 1620900 -330.45143 -330.45143 -1.899518e-05 9.8386004e-05 2.0909027e-05 -0.00017628057 -330.45143 0 1621000 -330.45143 -330.45143 1.7176631e-06 2.2502514e-06 1.9726947e-06 9.3004322e-07 -330.45143 0 1621027 -330.45143 -330.45143 -1.7940204e-07 1.8779843e-07 -1.8775374e-07 -5.3825081e-07 -330.45143 0 Loop time of 0.701992 on 1 procs for 626 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 = -330.445208712 -330.451429017 -330.451429017 Force two-norm initial, final = 0.998881 1.06308e-09 Force max component initial, final = 0.930134 6.6695e-10 Final line search alpha, max atom move = 1 6.6695e-10 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5435 | 0.5435 | 0.5435 | 0.0 | 77.42 Neigh | 0.048211 | 0.048211 | 0.048211 | 0.0 | 6.87 Comm | 0.019939 | 0.019939 | 0.019939 | 0.0 | 2.84 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00069594 | 0.00069594 | 0.00069594 | 0.0 | 0.10 Other | | 0.08952 | | | 12.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14814 ave 14814 max 14814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14814 Ave neighs/atom = 127.707 Neighbor list builds = 114 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1621027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1621027 -330.49229 -330.49229 -149.95755 -165.21632 138.32076 -422.97707 -330.49229 0 1621100 -330.49463 -330.49463 11.727517 7.4954555 12.591628 15.095467 -330.49463 0 1621200 -330.49466 -330.49466 1.3954857 -0.38171757 4.2508223 0.31735246 -330.49466 0 1621300 -330.49467 -330.49467 2.9161703 6.1654976 -0.35550948 2.9385227 -330.49467 0 1621400 -330.49467 -330.49467 -0.028225054 0.013669608 -0.056736819 -0.041607952 -330.49467 0 1621500 -330.49467 -330.49467 -0.0041567762 0.022921754 -0.0215438 -0.013848282 -330.49467 0 1621600 -330.49467 -330.49467 0.00070344982 0.00027003142 0.0014028195 0.0004374985 -330.49467 0 1621700 -330.49467 -330.49467 1.2833611e-06 2.5805842e-05 -3.6933608e-05 1.4977849e-05 -330.49467 0 1621800 -330.49467 -330.49467 -2.3240852e-08 -2.4650529e-08 -2.6773627e-08 -1.8298401e-08 -330.49467 0 1621878 -330.49467 -330.49467 1.7667016e-09 3.2039681e-09 3.2527415e-09 -1.156605e-09 -330.49467 0 Loop time of 0.979266 on 1 procs for 851 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 = -330.492287351 -330.494668704 -330.494668704 Force two-norm initial, final = 0.610792 6.54545e-12 Force max component initial, final = 0.523852 4.02684e-12 Final line search alpha, max atom move = 1 4.02684e-12 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79987 | 0.79987 | 0.79987 | 0.0 | 81.68 Neigh | 0.046789 | 0.046789 | 0.046789 | 0.0 | 4.78 Comm | 0.02554 | 0.02554 | 0.02554 | 0.0 | 2.61 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.00096321 | 0.00096321 | 0.00096321 | 0.0 | 0.10 Other | | 0.1059 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14826 ave 14826 max 14826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14826 Ave neighs/atom = 127.81 Neighbor list builds = 107 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 : 1621878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1621878 -330.51187 -330.51187 -32.729934 -164.05073 175.69711 -109.83619 -330.51187 0 1621900 -330.51211 -330.51211 -23.462224 -31.421863 -24.178606 -14.786204 -330.51211 0 1622000 -330.51213 -330.51213 -0.82973759 0.13569053 -1.5595442 -1.0653591 -330.51213 0 1622100 -330.51214 -330.51214 0.39281572 1.4006548 0.12020447 -0.34241213 -330.51214 0 1622200 -330.51214 -330.51214 0.28333486 0.30824562 0.46188528 0.079873693 -330.51214 0 1622300 -330.51214 -330.51214 0.0084250706 -0.018052842 0.014974906 0.028353147 -330.51214 0 1622400 -330.51214 -330.51214 -0.071084335 -0.11304506 -0.041722802 -0.058485139 -330.51214 0 1622463 -330.51214 -330.51214 0.015614689 0.02038375 0.01351251 0.012947808 -330.51214 0 Loop time of 0.653571 on 1 procs for 585 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 = -330.511867301 -330.512138524 -330.512138524 Force two-norm initial, final = 0.331195 3.43342e-05 Force max component initial, final = 0.217566 2.52454e-05 Final line search alpha, max atom move = 1 2.52454e-05 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53752 | 0.53752 | 0.53752 | 0.0 | 82.24 Neigh | 0.03161 | 0.03161 | 0.03161 | 0.0 | 4.84 Comm | 0.017503 | 0.017503 | 0.017503 | 0.0 | 2.68 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00064659 | 0.00064659 | 0.00064659 | 0.0 | 0.10 Other | | 0.06617 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 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 : 1622463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1622463 -330.50655 -330.50655 59.372012 -182.4244 217.7663 142.77414 -330.50655 0 1622500 -330.50685 -330.50685 -18.059971 -30.334403 -16.355473 -7.4900375 -330.50685 0 1622600 -330.50686 -330.50686 1.9295976 1.446404 0.40091293 3.9414758 -330.50686 0 1622700 -330.50686 -330.50686 0.39554385 0.40095793 0.86268726 -0.077013646 -330.50686 0 1622800 -330.50686 -330.50686 0.14487439 0.23627818 0.15686495 0.041480043 -330.50686 0 1622900 -330.50686 -330.50686 -0.00012996227 0.0023600967 -0.0028077723 5.7788815e-05 -330.50686 0 1623000 -330.50686 -330.50686 0.00021152888 -2.3444842e-05 0.00033766944 0.00032036203 -330.50686 0 1623100 -330.50686 -330.50686 1.4991978e-08 3.4288816e-07 5.4759204e-07 -8.4550427e-07 -330.50686 0 1623113 -330.50686 -330.50686 -1.8561615e-07 -2.0915488e-07 -1.9385705e-07 -1.5383652e-07 -330.50686 0 Loop time of 0.705155 on 1 procs for 650 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 = -330.506547411 -330.506859925 -330.506859925 Force two-norm initial, final = 0.39823 4.86165e-10 Force max component initial, final = 0.269651 2.59076e-10 Final line search alpha, max atom move = 1 2.59076e-10 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60944 | 0.60944 | 0.60944 | 0.0 | 86.43 Neigh | 0.015868 | 0.015868 | 0.015868 | 0.0 | 2.25 Comm | 0.018399 | 0.018399 | 0.018399 | 0.0 | 2.61 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.00072765 | 0.00072765 | 0.00072765 | 0.0 | 0.10 Other | | 0.06055 | | | 8.59 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: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 1623113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1623113 -330.48171 -330.48171 139.83349 -194.79703 249.56546 364.73204 -330.48171 0 1623200 -330.48298 -330.48298 -14.338226 -9.0766887 -19.770529 -14.16746 -330.48298 0 1623300 -330.48298 -330.48298 0.45615827 2.8785562 -2.9421978 1.4321164 -330.48298 0 1623400 -330.48299 -330.48299 0.11682089 0.29054121 0.17060348 -0.11068203 -330.48299 0 1623500 -330.48299 -330.48299 -0.28734472 -0.43370559 -0.34153352 -0.086795046 -330.48299 0 1623600 -330.48299 -330.48299 -0.00057646689 -0.0019003425 0.0012404413 -0.0010694995 -330.48299 0 1623700 -330.48299 -330.48299 1.6461009e-05 2.1109055e-05 2.3421297e-05 4.8526752e-06 -330.48299 0 1623800 -330.48299 -330.48299 2.7473376e-06 4.5140829e-06 -8.4838176e-06 1.2211748e-05 -330.48299 0 1623813 -330.48299 -330.48299 -1.1478865e-06 -8.5932789e-07 -1.6085198e-06 -9.7581175e-07 -330.48299 0 Loop time of 0.647232 on 1 procs for 700 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.481708342 -330.482985872 -330.482985872 Force two-norm initial, final = 0.613901 2.72813e-09 Force max component initial, final = 0.451654 1.9916e-09 Final line search alpha, max atom move = 1 1.9916e-09 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53209 | 0.53209 | 0.53209 | 0.0 | 82.21 Neigh | 0.027936 | 0.027936 | 0.027936 | 0.0 | 4.32 Comm | 0.020684 | 0.020684 | 0.020684 | 0.0 | 3.20 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.02 Modify | 0.00078273 | 0.00078273 | 0.00078273 | 0.0 | 0.12 Other | | 0.0656 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 1623813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1623813 -330.51055 -330.51055 -118.45664 -22.667283 -7.9632285 -324.73942 -330.51055 0 1623900 -330.51172 -330.51172 -1.5134208 0.16428097 -4.1488821 -0.55566124 -330.51172 0 1624000 -330.51173 -330.51173 -0.00074261346 -0.50433799 0.19569965 0.3064105 -330.51173 0 1624100 -330.51173 -330.51173 0.016164843 -0.021024281 0.070760577 -0.001241766 -330.51173 0 1624200 -330.51173 -330.51173 0.00053208094 -0.00077296323 0.0019337041 0.00043550199 -330.51173 0 1624210 -330.51173 -330.51173 0.00012615175 0.0014739211 -0.00080810679 -0.00028735907 -330.51173 0 Loop time of 0.37991 on 1 procs for 397 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.510549093 -330.511726404 -330.511726404 Force two-norm initial, final = 0.421906 2.401e-06 Force max component initial, final = 0.402169 1.82512e-06 Final line search alpha, max atom move = 1 1.82512e-06 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30338 | 0.30338 | 0.30338 | 0.0 | 79.85 Neigh | 0.02557 | 0.02557 | 0.02557 | 0.0 | 6.73 Comm | 0.012449 | 0.012449 | 0.012449 | 0.0 | 3.28 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.02 Modify | 0.00050807 | 0.00050807 | 0.00050807 | 0.0 | 0.13 Other | | 0.03792 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 59 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1624210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1624210 -330.47821 -330.47821 140.15844 -212.72499 250.34392 382.8564 -330.47821 0 1624300 -330.47963 -330.47963 -0.47776438 3.1963612 -1.0738258 -3.5558286 -330.47963 0 1624400 -330.47964 -330.47964 -0.20199518 0.082837648 -0.22195421 -0.46686896 -330.47964 0 1624500 -330.47964 -330.47964 -0.15355023 -0.24053519 -0.19393135 -0.026184158 -330.47964 0 1624600 -330.47964 -330.47964 -0.20458547 -0.38748893 -0.15035556 -0.075911922 -330.47964 0 1624700 -330.47964 -330.47964 -0.0031626606 -0.0038267901 -0.0045406419 -0.0011205499 -330.47964 0 1624791 -330.47964 -330.47964 -1.8520707e-05 -0.00024383368 -0.0003355081 0.00052377966 -330.47964 0 Loop time of 0.541098 on 1 procs for 581 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.478214703 -330.479638741 -330.479638741 Force two-norm initial, final = 0.641748 1.57956e-06 Force max component initial, final = 0.474096 6.48521e-07 Final line search alpha, max atom move = 1 6.48521e-07 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44455 | 0.44455 | 0.44455 | 0.0 | 82.16 Neigh | 0.023394 | 0.023394 | 0.023394 | 0.0 | 4.32 Comm | 0.017287 | 0.017287 | 0.017287 | 0.0 | 3.19 Output | 0.00010157 | 0.00010157 | 0.00010157 | 0.0 | 0.02 Modify | 0.00069928 | 0.00069928 | 0.00069928 | 0.0 | 0.13 Other | | 0.05507 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 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 : 1624791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1624791 -330.43882 -330.43882 154.00266 -200.41281 232.22957 430.19122 -330.43882 0 1624800 -330.44024 -330.44024 -148.64501 -320.91127 -46.218914 -78.804833 -330.44024 0 1624900 -330.4405 -330.4405 -12.266604 -12.895752 -18.015126 -5.8889355 -330.4405 0 1625000 -330.4405 -330.4405 0.25257278 0.47618571 -0.11819709 0.39972972 -330.4405 0 1625100 -330.4405 -330.4405 0.064595029 0.012493833 0.017799746 0.16349151 -330.4405 0 1625159 -330.4405 -330.4405 0.094103144 0.065186771 0.1332975 0.083825158 -330.4405 0 Loop time of 0.349991 on 1 procs for 368 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 = -330.438819263 -330.44050169 -330.44050169 Force two-norm initial, final = 0.674638 0.000247906 Force max component initial, final = 0.532763 0.00016507 Final line search alpha, max atom move = 1 0.00016507 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27254 | 0.27254 | 0.27254 | 0.0 | 77.87 Neigh | 0.032346 | 0.032346 | 0.032346 | 0.0 | 9.24 Comm | 0.011588 | 0.011588 | 0.011588 | 0.0 | 3.31 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.00042725 | 0.00042725 | 0.00042725 | 0.0 | 0.12 Other | | 0.03301 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14812 ave 14812 max 14812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14812 Ave neighs/atom = 127.69 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 : 1625159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1625159 -330.3984 -330.3984 149.00127 -167.03572 199.50295 414.53658 -330.3984 0 1625200 -330.39986 -330.39986 -4.7146752 -2.2809403 -5.4261158 -6.4369695 -330.39986 0 1625300 -330.39991 -330.39991 1.5157383 1.5162191 2.9967637 0.0342321 -330.39991 0 1625400 -330.39991 -330.39991 -0.16315746 0.01495967 -0.23328523 -0.27114681 -330.39991 0 1625500 -330.39991 -330.39991 -0.055248397 0.018920668 -0.080900585 -0.10376527 -330.39991 0 1625600 -330.39991 -330.39991 5.2237137e-05 0.00031705177 -0.0004056006 0.00024526025 -330.39991 0 1625700 -330.39991 -330.39991 2.0932696e-05 -1.2714072e-05 4.298118e-05 3.253098e-05 -330.39991 0 1625733 -330.39991 -330.39991 -4.5255381e-06 -3.2160797e-06 -3.9819102e-06 -6.3786242e-06 -330.39991 0 Loop time of 0.59422 on 1 procs for 574 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 = -330.398401918 -330.399914903 -330.399914903 Force two-norm initial, final = 0.62644 1.65939e-08 Force max component initial, final = 0.513429 7.89935e-09 Final line search alpha, max atom move = 1 7.89935e-09 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46481 | 0.46481 | 0.46481 | 0.0 | 78.22 Neigh | 0.018832 | 0.018832 | 0.018832 | 0.0 | 3.17 Comm | 0.016562 | 0.016562 | 0.016562 | 0.0 | 2.79 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00063801 | 0.00063801 | 0.00063801 | 0.0 | 0.11 Other | | 0.09326 | | | 15.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14798 ave 14798 max 14798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14798 Ave neighs/atom = 127.569 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1625733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1625733 -330.36145 -330.36145 136.7401 -107.39942 159.62372 357.996 -330.36145 0 1625800 -330.36255 -330.36255 -0.28884921 -9.840927 7.5945048 1.3798746 -330.36255 0 1625900 -330.36257 -330.36257 -0.043591086 -0.072646493 -0.16504836 0.1069216 -330.36257 0 1626000 -330.36257 -330.36257 -0.1511137 -0.16002595 -0.15587414 -0.13744102 -330.36257 0 1626100 -330.36257 -330.36257 0.024193153 -0.013287678 0.064407893 0.021459245 -330.36257 0 1626200 -330.36257 -330.36257 0.00062258887 -0.00012307188 0.00065307728 0.0013377612 -330.36257 0 1626300 -330.36257 -330.36257 4.5331954e-07 -4.6919276e-06 6.9139508e-06 -8.6206451e-07 -330.36257 0 1626400 -330.36257 -330.36257 1.2572101e-07 -4.3129936e-07 5.8353072e-07 2.2493166e-07 -330.36257 0 1626450 -330.36257 -330.36257 2.0838929e-08 1.9329181e-08 2.5589461e-08 1.7598147e-08 -330.36257 0 Loop time of 0.637583 on 1 procs for 717 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.361449908 -330.362569769 -330.362569769 Force two-norm initial, final = 0.52181 1.08591e-10 Force max component initial, final = 0.443445 3.16982e-11 Final line search alpha, max atom move = 1 3.16982e-11 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52705 | 0.52705 | 0.52705 | 0.0 | 82.66 Neigh | 0.026428 | 0.026428 | 0.026428 | 0.0 | 4.15 Comm | 0.019949 | 0.019949 | 0.019949 | 0.0 | 3.13 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00075006 | 0.00075006 | 0.00075006 | 0.0 | 0.12 Other | | 0.06326 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1626450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1626450 -330.33166 -330.33166 119.05083 -33.015896 116.14805 274.02035 -330.33166 0 1626500 -330.33232 -330.33232 1.2431083 -2.1789412 -7.2525301 13.160796 -330.33232 0 1626600 -330.33233 -330.33233 3.8383886 6.8715903 0.65966462 3.983911 -330.33233 0 1626700 -330.33233 -330.33233 0.89078492 1.6567597 0.27109726 0.74449775 -330.33233 0 1626800 -330.33233 -330.33233 0.03783191 0.10148322 -0.14225474 0.15426725 -330.33233 0 1626900 -330.33233 -330.33233 -0.0066607011 -0.013661222 0.0026579565 -0.008978838 -330.33233 0 1627000 -330.33233 -330.33233 -6.3270406e-06 -3.4371287e-05 -2.0310102e-05 3.5700267e-05 -330.33233 0 1627060 -330.33233 -330.33233 -2.4384888e-05 -2.567801e-05 -3.9708401e-05 -7.7682527e-06 -330.33233 0 Loop time of 0.621057 on 1 procs for 610 steps with 116 atoms 90.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.331657769 -330.332328577 -330.332328577 Force two-norm initial, final = 0.386084 6.48419e-08 Force max component initial, final = 0.339458 4.91943e-08 Final line search alpha, max atom move = 1 4.91943e-08 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52696 | 0.52696 | 0.52696 | 0.0 | 84.85 Neigh | 0.018669 | 0.018669 | 0.018669 | 0.0 | 3.01 Comm | 0.017458 | 0.017458 | 0.017458 | 0.0 | 2.81 Output | 0.00011945 | 0.00011945 | 0.00011945 | 0.0 | 0.02 Modify | 0.00074697 | 0.00074697 | 0.00074697 | 0.0 | 0.12 Other | | 0.0571 | | | 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: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 42 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1627060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1627060 -330.31168 -330.31168 83.147938 15.603316 68.156175 165.68432 -330.31168 0 1627100 -330.31194 -330.31194 1.5113656 1.582856 -0.29976185 3.2510026 -330.31194 0 1627200 -330.31195 -330.31195 1.1526259 -0.26801659 1.8935971 1.8322973 -330.31195 0 1627300 -330.31195 -330.31195 0.43700288 0.056605559 0.40925474 0.84514834 -330.31195 0 1627400 -330.31195 -330.31195 0.29542485 0.12512473 -0.0096596259 0.77080945 -330.31195 0 1627500 -330.31195 -330.31195 0.033394598 0.04537457 0.019001867 0.035807356 -330.31195 0 1627600 -330.31195 -330.31195 -0.00013607467 -0.0002543152 2.2650007e-05 -0.00017655881 -330.31195 0 1627700 -330.31195 -330.31195 2.0405679e-06 9.861747e-07 2.4514629e-06 2.684066e-06 -330.31195 0 1627800 -330.31195 -330.31195 -5.6190649e-07 -6.6078683e-07 -5.2011443e-07 -5.0481821e-07 -330.31195 0 1627900 -330.31195 -330.31195 -3.2088902e-08 5.2418225e-08 -2.1894767e-07 7.0262735e-08 -330.31195 0 1627941 -330.31195 -330.31195 2.7830626e-09 2.3565442e-09 9.6685841e-09 -3.6759406e-09 -330.31195 0 Loop time of 0.919608 on 1 procs for 881 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 = -330.311678254 -330.311949414 -330.311949414 Force two-norm initial, final = 0.233112 2.24868e-11 Force max component initial, final = 0.205269 1.19794e-11 Final line search alpha, max atom move = 1 1.19794e-11 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76868 | 0.76868 | 0.76868 | 0.0 | 83.59 Neigh | 0.014622 | 0.014622 | 0.014622 | 0.0 | 1.59 Comm | 0.040344 | 0.040344 | 0.040344 | 0.0 | 4.39 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.02 Modify | 0.000983 | 0.000983 | 0.000983 | 0.0 | 0.11 Other | | 0.09479 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 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 : 1627941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1627941 -330.30275 -330.30275 20.590911 9.3321215 15.518265 36.922347 -330.30275 0 1628000 -330.30279 -330.30279 -3.1243147 -2.3457263 -5.181332 -1.8458857 -330.30279 0 1628100 -330.30279 -330.30279 0.64278654 0.26167529 1.0007602 0.66592415 -330.30279 0 1628200 -330.30279 -330.30279 -0.32018091 -0.075722944 -0.4190047 -0.46581507 -330.30279 0 1628300 -330.30279 -330.30279 -0.0014294766 -0.033910424 -0.026932378 0.056554373 -330.30279 0 1628400 -330.30279 -330.30279 0.00066833837 0.00059663621 0.00098524847 0.00042313043 -330.30279 0 1628500 -330.30279 -330.30279 1.3491199e-05 1.7071414e-05 1.6615787e-05 6.7863964e-06 -330.30279 0 1628521 -330.30279 -330.30279 -9.5629404e-06 3.0075737e-05 0.00010446812 -0.00016323268 -330.30279 0 Loop time of 0.507783 on 1 procs for 580 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.302754121 -330.30278855 -330.30278855 Force two-norm initial, final = 0.0568408 2.45271e-07 Force max component initial, final = 0.0457468 2.02247e-07 Final line search alpha, max atom move = 1 2.02247e-07 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43183 | 0.43183 | 0.43183 | 0.0 | 85.04 Neigh | 0.0081279 | 0.0081279 | 0.0081279 | 0.0 | 1.60 Comm | 0.015444 | 0.015444 | 0.015444 | 0.0 | 3.04 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.00065064 | 0.00065064 | 0.00065064 | 0.0 | 0.13 Other | | 0.05161 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14761 ave 14761 max 14761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14761 Ave neighs/atom = 127.25 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 : 1628521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1628521 -330.30513 -330.30513 -53.892155 -25.308999 -38.30135 -98.066115 -330.30513 0 1628600 -330.3052 -330.3052 -3.3207972 -2.6557924 -3.8232679 -3.4833313 -330.3052 0 1628700 -330.3052 -330.3052 -0.60534284 0.068340123 -1.0252751 -0.8590935 -330.3052 0 1628800 -330.3052 -330.3052 -0.19601628 0.034315628 -0.58534374 -0.03702072 -330.3052 0 1628900 -330.3052 -330.3052 -0.091864247 0.27522654 0.10415118 -0.65497046 -330.3052 0 1629000 -330.3052 -330.3052 0.00016743565 0.0042904592 -0.0012235508 -0.0025646015 -330.3052 0 1629100 -330.3052 -330.3052 0.010337393 0.0075119676 0.012003125 0.011497085 -330.3052 0 1629200 -330.3052 -330.3052 -0.00061114879 -0.0040944657 -0.00051899379 0.0027800131 -330.3052 0 1629300 -330.3052 -330.3052 2.4417297e-07 -1.2212342e-06 -2.9683938e-06 4.9221469e-06 -330.3052 0 1629307 -330.3052 -330.3052 -3.0426656e-08 -2.677845e-06 -8.5752306e-07 3.4440881e-06 -330.3052 0 Loop time of 0.690784 on 1 procs for 786 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.305129965 -330.305199412 -330.305199412 Force two-norm initial, final = 0.137631 6.33887e-09 Force max component initial, final = 0.121506 4.26729e-09 Final line search alpha, max atom move = 1 4.26729e-09 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58792 | 0.58792 | 0.58792 | 0.0 | 85.11 Neigh | 0.011319 | 0.011319 | 0.011319 | 0.0 | 1.64 Comm | 0.020568 | 0.020568 | 0.020568 | 0.0 | 2.98 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.03 Modify | 0.00090146 | 0.00090146 | 0.00090146 | 0.0 | 0.13 Other | | 0.0699 | | | 10.12 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: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1629307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1629307 -330.31859 -330.31859 -114.15417 -32.348924 -88.627474 -221.4861 -330.31859 0 1629400 -330.31896 -330.31896 -0.30775742 0.10884751 0.069975842 -1.1020956 -330.31896 0 1629500 -330.31896 -330.31896 -0.5704404 -1.1147878 -1.0276086 0.4310752 -330.31896 0 1629600 -330.31896 -330.31896 -0.09377996 -0.33835123 -0.074502506 0.13151386 -330.31896 0 1629700 -330.31896 -330.31896 0.01596993 0.074322797 0.074017285 -0.10043029 -330.31896 0 1629800 -330.31896 -330.31896 0.01364435 0.027244263 0.019168124 -0.0054793374 -330.31896 0 1629900 -330.31896 -330.31896 0.00014167813 -0.0002981268 -0.0002244915 0.0009476527 -330.31896 0 1630000 -330.31896 -330.31896 0.00036533732 0.0010857265 0.00031302367 -0.00030273826 -330.31896 0 1630100 -330.31896 -330.31896 -2.5802031e-07 -2.554286e-07 -3.0478734e-07 -2.13845e-07 -330.31896 0 1630124 -330.31896 -330.31896 -2.4191574e-07 -3.2873567e-07 -7.588142e-08 -3.2113014e-07 -330.31896 0 Loop time of 0.734238 on 1 procs for 817 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.318590209 -330.318957671 -330.318957671 Force two-norm initial, final = 0.307037 5.82718e-10 Force max component initial, final = 0.274413 4.07254e-10 Final line search alpha, max atom move = 1 4.07254e-10 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61544 | 0.61544 | 0.61544 | 0.0 | 83.82 Neigh | 0.020412 | 0.020412 | 0.020412 | 0.0 | 2.78 Comm | 0.022607 | 0.022607 | 0.022607 | 0.0 | 3.08 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.02 Modify | 0.0009191 | 0.0009191 | 0.0009191 | 0.0 | 0.13 Other | | 0.07469 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 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 : 1630124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1630124 -330.34207 -330.34207 -148.23869 12.318764 -132.97097 -324.06385 -330.34207 0 1630200 -330.34287 -330.34287 -9.463627 -6.1971043 -14.066691 -8.1270857 -330.34287 0 1630300 -330.34289 -330.34289 -0.63455909 -0.39583733 -1.5441013 0.036261378 -330.34289 0 1630400 -330.34289 -330.34289 0.025178169 -0.021717952 -0.019174788 0.11642725 -330.34289 0 1630500 -330.34289 -330.34289 0.027939412 0.041124812 0.013094748 0.029598677 -330.34289 0 1630600 -330.34289 -330.34289 0.00048309113 0.0048520174 -0.0049271171 0.0015243731 -330.34289 0 1630700 -330.34289 -330.34289 3.9822935e-05 5.9993308e-05 -8.3807532e-06 6.7856251e-05 -330.34289 0 1630800 -330.34289 -330.34289 5.7857754e-08 7.2658542e-08 -2.1684883e-09 1.0308321e-07 -330.34289 0 1630900 -330.34289 -330.34289 6.5111713e-10 -4.48855e-10 -8.7225544e-10 3.2744618e-09 -330.34289 0 1630903 -330.34289 -330.34289 -4.0474086e-10 -2.5782652e-09 -1.0060823e-09 2.3701249e-09 -330.34289 0 Loop time of 0.828538 on 1 procs for 779 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 = -330.342072472 -330.342891924 -330.342891924 Force two-norm initial, final = 0.447527 1.23791e-11 Force max component initial, final = 0.401465 3.19348e-12 Final line search alpha, max atom move = 1 3.19348e-12 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6938 | 0.6938 | 0.6938 | 0.0 | 83.74 Neigh | 0.025515 | 0.025515 | 0.025515 | 0.0 | 3.08 Comm | 0.036311 | 0.036311 | 0.036311 | 0.0 | 4.38 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.03 Modify | 0.00082707 | 0.00082707 | 0.00082707 | 0.0 | 0.10 Other | | 0.07185 | | | 8.67 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: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1630903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1630903 -330.37327 -330.37327 -166.68575 79.477358 -172.50543 -407.02919 -330.37327 0 1631000 -330.37459 -330.37459 -2.5679822 -4.6289808 -2.7783972 -0.29656856 -330.37459 0 1631100 -330.37461 -330.37461 0.009078101 -0.36220756 0.13624075 0.25320111 -330.37461 0 1631200 -330.37461 -330.37461 -0.11536712 -0.077708988 -0.14592475 -0.12246763 -330.37461 0 1631300 -330.37461 -330.37461 0.19983916 0.26112831 0.13283502 0.20555414 -330.37461 0 1631400 -330.37461 -330.37461 0.00012891625 0.0012936897 0.00037124842 -0.0012781894 -330.37461 0 1631489 -330.37461 -330.37461 0.00046933124 0.00057375596 0.00040475323 0.00042948453 -330.37461 0 Loop time of 0.528842 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 = -330.373271958 -330.374607368 -330.374607368 Force two-norm initial, final = 0.57269 1.04017e-06 Force max component initial, final = 0.504183 7.10499e-07 Final line search alpha, max atom move = 1 7.10499e-07 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42581 | 0.42581 | 0.42581 | 0.0 | 80.52 Neigh | 0.03488 | 0.03488 | 0.03488 | 0.0 | 6.60 Comm | 0.016995 | 0.016995 | 0.016995 | 0.0 | 3.21 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00063062 | 0.00063062 | 0.00063062 | 0.0 | 0.12 Other | | 0.05042 | | | 9.53 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: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 Neighbor list builds = 77 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1631489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1631489 -330.409 -330.409 -181.72222 131.93089 -208.82303 -468.27452 -330.409 0 1631500 -330.41037 -330.41037 -92.948863 -76.878412 -157.21483 -44.753344 -330.41037 0 1631600 -330.41082 -330.41082 1.7516794 1.7146445 2.1591655 1.3812281 -330.41082 0 1631700 -330.41082 -330.41082 -0.14595667 -0.52121978 -1.06482 1.1481698 -330.41082 0 1631800 -330.41082 -330.41082 -2.2815428 -2.3152301 -2.1820196 -2.3473787 -330.41082 0 1631900 -330.41082 -330.41082 -0.13944812 -0.15349095 -0.082472132 -0.18238127 -330.41082 0 1632000 -330.41082 -330.41082 -0.0050280062 -0.006311396 -0.0046045954 -0.0041680273 -330.41082 0 1632100 -330.41082 -330.41082 -0.00088612042 -0.00031453213 -0.0011002277 -0.0012436014 -330.41082 0 1632200 -330.41082 -330.41082 -1.6979021e-05 -2.1006401e-05 -1.148259e-05 -1.8448073e-05 -330.41082 0 1632300 -330.41082 -330.41082 1.2217033e-07 1.6514614e-07 2.4092448e-08 1.772724e-07 -330.41082 0 1632378 -330.41082 -330.41082 -1.4339136e-09 -9.3300326e-10 -8.7763026e-10 -2.4911074e-09 -330.41082 0 Loop time of 0.98184 on 1 procs for 889 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 = -330.4090002 -330.410824446 -330.410824446 Force two-norm initial, final = 0.673664 3.91688e-12 Force max component initial, final = 0.579968 3.08573e-12 Final line search alpha, max atom move = 1 3.08573e-12 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81404 | 0.81404 | 0.81404 | 0.0 | 82.91 Neigh | 0.033221 | 0.033221 | 0.033221 | 0.0 | 3.38 Comm | 0.025338 | 0.025338 | 0.025338 | 0.0 | 2.58 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.02 Modify | 0.00097203 | 0.00097203 | 0.00097203 | 0.0 | 0.10 Other | | 0.1081 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14788 ave 14788 max 14788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14788 Ave neighs/atom = 127.483 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 : 1632378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1632378 -330.44535 -330.44535 -188.56198 163.53572 -239.79451 -489.42716 -330.44535 0 1632400 -330.44712 -330.44712 -53.696668 8.2892495 -81.446537 -87.932718 -330.44712 0 1632500 -330.44738 -330.44738 -13.175649 -18.321729 -4.0739043 -17.131313 -330.44738 0 1632600 -330.44743 -330.44743 -1.5933477 -0.81650288 -2.3716159 -1.5919243 -330.44743 0 1632700 -330.44743 -330.44743 -0.26360788 0.3798073 -0.63837954 -0.53225141 -330.44743 0 1632800 -330.44743 -330.44743 0.409942 0.54439522 0.37002943 0.31540134 -330.44743 0 1632900 -330.44743 -330.44743 -0.029653496 0.0047753676 -0.014879581 -0.078856275 -330.44743 0 1633000 -330.44743 -330.44743 0.0010926125 -0.036613786 0.026324372 0.013567252 -330.44743 0 1633100 -330.44743 -330.44743 0.00077243902 -0.048120505 0.031848615 0.018589208 -330.44743 0 1633197 -330.44743 -330.44743 -1.364006e-06 6.5197019e-06 6.9426184e-06 -1.7554338e-05 -330.44743 0 Loop time of 1.04174 on 1 procs for 819 steps with 116 atoms 72.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.445345662 -330.447426606 -330.447426606 Force two-norm initial, final = 0.722632 8.24936e-08 Force max component initial, final = 0.606073 2.17417e-08 Final line search alpha, max atom move = 1 2.17417e-08 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8071 | 0.8071 | 0.8071 | 0.0 | 77.48 Neigh | 0.088783 | 0.088783 | 0.088783 | 0.0 | 8.52 Comm | 0.040495 | 0.040495 | 0.040495 | 0.0 | 3.89 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.02 Modify | 0.00093603 | 0.00093603 | 0.00093603 | 0.0 | 0.09 Other | | 0.1042 | | | 10.01 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: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 108 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1633197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1633197 -330.47706 -330.47706 -170.735 185.54302 -259.21038 -438.53765 -330.47706 0 1633200 -330.47729 -330.47729 96.366655 -32.973363 165.69017 156.38316 -330.47729 0 1633300 -330.47886 -330.47886 -2.2236777 -1.6867578 -0.10013283 -4.8841424 -330.47886 0 1633400 -330.47887 -330.47887 0.20344435 0.19633351 0.10156172 0.31243781 -330.47887 0 1633500 -330.47887 -330.47887 0.11507833 0.073720784 0.032697452 0.23881676 -330.47887 0 1633600 -330.47887 -330.47887 -0.13098551 0.45352413 -0.20215349 -0.64432715 -330.47887 0 1633700 -330.47887 -330.47887 -0.0056439771 -0.0052710572 -0.0074720616 -0.0041888126 -330.47887 0 1633800 -330.47887 -330.47887 -0.0011888775 -0.0013665008 -0.00044210919 -0.0017580226 -330.47887 0 1633900 -330.47887 -330.47887 -3.1962053e-06 -1.3014303e-06 -7.0071529e-06 -1.2800327e-06 -330.47887 0 1633988 -330.47887 -330.47887 -4.1043801e-08 -3.9585999e-08 -4.5077447e-08 -3.8467957e-08 -330.47887 0 Loop time of 0.927174 on 1 procs for 791 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 = -330.477055883 -330.478870475 -330.478870475 Force two-norm initial, final = 0.68668 9.21369e-11 Force max component initial, final = 0.542967 5.58143e-11 Final line search alpha, max atom move = 1 5.58143e-11 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77199 | 0.77199 | 0.77199 | 0.0 | 83.26 Neigh | 0.049873 | 0.049873 | 0.049873 | 0.0 | 5.38 Comm | 0.02107 | 0.02107 | 0.02107 | 0.0 | 2.27 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.0008738 | 0.0008738 | 0.0008738 | 0.0 | 0.09 Other | | 0.08322 | | | 8.98 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: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 98 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1633988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1633988 -330.49705 -330.49705 -112.04096 205.59889 -258.15089 -283.57088 -330.49705 0 1634000 -330.49775 -330.49775 -31.870489 6.4425276 -29.143644 -72.910351 -330.49775 0 1634100 -330.49798 -330.49798 -1.831583 0.66820018 -3.9673316 -2.1956177 -330.49798 0 1634200 -330.49799 -330.49799 1.5741566 0.36043684 3.0245805 1.3374523 -330.49799 0 1634300 -330.49799 -330.49799 0.83985658 1.359255 0.10183599 1.0584788 -330.49799 0 1634400 -330.49799 -330.49799 -0.7898758 -0.8292682 -0.74427091 -0.79608829 -330.49799 0 1634500 -330.49799 -330.49799 0.0017958044 0.0033985845 0.00079992402 0.0011889048 -330.49799 0 1634538 -330.49799 -330.49799 1.1544936e-05 2.3109443e-05 7.2929811e-06 4.2323847e-06 -330.49799 0 Loop time of 0.5054 on 1 procs for 550 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 = -330.497047336 -330.49798711 -330.49798711 Force two-norm initial, final = 0.547563 4.90912e-08 Force max component initial, final = 0.351044 2.85944e-08 Final line search alpha, max atom move = 1 2.85944e-08 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.395 | 0.395 | 0.395 | 0.0 | 78.16 Neigh | 0.038391 | 0.038391 | 0.038391 | 0.0 | 7.60 Comm | 0.014808 | 0.014808 | 0.014808 | 0.0 | 2.93 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.00056124 | 0.00056124 | 0.00056124 | 0.0 | 0.11 Other | | 0.05654 | | | 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: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 76 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1634538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1634538 -330.49758 -330.49758 -11.548248 222.24664 -232.1229 -24.76848 -330.49758 0 1634600 -330.49775 -330.49775 2.2609276 -3.6293612 6.2756763 4.1364678 -330.49775 0 1634700 -330.49776 -330.49776 1.7050604 1.4662259 1.8068092 1.842146 -330.49776 0 1634800 -330.49776 -330.49776 -0.76806068 -0.65261788 -0.76559982 -0.88596435 -330.49776 0 1634900 -330.49776 -330.49776 -0.019473674 0.0034529779 -0.02371073 -0.03816327 -330.49776 0 1635000 -330.49776 -330.49776 -0.015906716 0.015291777 -0.041915815 -0.02109611 -330.49776 0 1635067 -330.49776 -330.49776 0.0022498042 0.0057907715 -0.013091326 0.014049968 -330.49776 0 Loop time of 0.55511 on 1 procs for 529 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 = -330.497577632 -330.497761638 -330.497761638 Force two-norm initial, final = 0.400217 2.49359e-05 Force max component initial, final = 0.287324 1.73913e-05 Final line search alpha, max atom move = 1 1.73913e-05 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45032 | 0.45032 | 0.45032 | 0.0 | 81.12 Neigh | 0.0094531 | 0.0094531 | 0.0094531 | 0.0 | 1.70 Comm | 0.036599 | 0.036599 | 0.036599 | 0.0 | 6.59 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00051093 | 0.00051093 | 0.00051093 | 0.0 | 0.09 Other | | 0.05811 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 Neighbor list builds = 24 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1635067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1635067 -330.47234 -330.47234 145.24998 266.12638 -198.01289 367.63644 -330.47234 0 1635100 -330.47358 -330.47358 -9.9255981 -3.9159799 -3.059389 -22.801425 -330.47358 0 1635200 -330.47367 -330.47367 1.7792638 5.6132867 -0.60976631 0.33427117 -330.47367 0 1635300 -330.47368 -330.47368 -1.7579276 -4.3224695 -1.3833073 0.43199401 -330.47368 0 1635400 -330.47368 -330.47368 -0.34226491 -0.32189584 -0.033480341 -0.67141856 -330.47368 0 1635500 -330.47368 -330.47368 0.056735463 0.32649629 -0.3570863 0.2007964 -330.47368 0 1635600 -330.47368 -330.47368 -0.014171563 -0.0056718333 -0.0049221276 -0.031920727 -330.47368 0 1635700 -330.47368 -330.47368 -0.0012218896 -0.00092241098 -0.0013658879 -0.00137737 -330.47368 0 1635800 -330.47368 -330.47368 0.00030282597 0.00018465788 0.00041576066 0.00030805939 -330.47368 0 1635846 -330.47368 -330.47368 -2.0604542e-08 -1.7764633e-07 -7.7252617e-08 1.9308532e-07 -330.47368 0 Loop time of 0.722326 on 1 procs for 779 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 = -330.472335847 -330.473677814 -330.473677814 Force two-norm initial, final = 0.626783 3.49033e-10 Force max component initial, final = 0.455058 2.38969e-10 Final line search alpha, max atom move = 1 2.38969e-10 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61901 | 0.61901 | 0.61901 | 0.0 | 85.70 Neigh | 0.020743 | 0.020743 | 0.020743 | 0.0 | 2.87 Comm | 0.0193 | 0.0193 | 0.0193 | 0.0 | 2.67 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.00078559 | 0.00078559 | 0.00078559 | 0.0 | 0.11 Other | | 0.06232 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 1635846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1635846 -330.41686 -330.41686 360.00001 329.99772 -159.21331 909.21562 -330.41686 0 1635900 -330.42292 -330.42292 -12.691788 -14.923377 -11.632377 -11.519609 -330.42292 0 1636000 -330.42306 -330.42306 -6.6670104 -4.2120157 -5.2347912 -10.554224 -330.42306 0 1636100 -330.42307 -330.42307 0.31450914 1.9581475 0.074252162 -1.0888722 -330.42307 0 1636200 -330.42307 -330.42307 0.096196049 0.18989362 -0.18685716 0.28555168 -330.42307 0 1636300 -330.42307 -330.42307 0.01561795 0.036388238 -0.13064448 0.14111009 -330.42307 0 1636400 -330.42307 -330.42307 0.0034749212 -0.0082524657 -0.068024989 0.086702218 -330.42307 0 1636500 -330.42307 -330.42307 -0.0017657796 -0.0016809532 -0.0060715953 0.0024552097 -330.42307 0 1636600 -330.42307 -330.42307 0.00061487929 0.0017886228 -0.00052883821 0.0005848533 -330.42307 0 1636620 -330.42307 -330.42307 9.0708168e-06 8.0592418e-06 1.0165741e-05 8.9874675e-06 -330.42307 0 Loop time of 0.665633 on 1 procs for 774 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.416863878 -330.423067834 -330.423067834 Force two-norm initial, final = 1.25375 2.68163e-08 Force max component initial, final = 1.12555 1.25919e-08 Final line search alpha, max atom move = 1 1.25919e-08 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54575 | 0.54575 | 0.54575 | 0.0 | 81.99 Neigh | 0.034414 | 0.034414 | 0.034414 | 0.0 | 5.17 Comm | 0.020571 | 0.020571 | 0.020571 | 0.0 | 3.09 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00081611 | 0.00081611 | 0.00081611 | 0.0 | 0.12 Other | | 0.06392 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14789 ave 14789 max 14789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14789 Ave neighs/atom = 127.491 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 : 1636620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1636620 -330.33851 -330.33851 475.94283 292.73777 -113.254 1248.3447 -330.33851 0 1636700 -330.34923 -330.34923 -4.7105247 1.9815343 -8.6289548 -7.4841535 -330.34923 0 1636800 -330.34929 -330.34929 10.787012 13.072993 13.066643 6.2214005 -330.34929 0 1636900 -330.34929 -330.34929 0.25912462 0.9116377 0.16934725 -0.30361107 -330.34929 0 1637000 -330.34929 -330.34929 -0.0027767464 0.054566771 -0.048370292 -0.014526718 -330.34929 0 1637100 -330.34929 -330.34929 -0.0027358852 -0.0056278188 0.0025759613 -0.005155798 -330.34929 0 1637200 -330.34929 -330.34929 -0.0037088515 -0.0026953958 -0.0097531861 0.0013220274 -330.34929 0 1637237 -330.34929 -330.34929 0.01324196 0.020178052 0.0021213535 0.017426476 -330.34929 0 Loop time of 0.569763 on 1 procs for 617 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 = -330.338512665 -330.349286959 -330.349286959 Force two-norm initial, final = 1.65189 4.39091e-05 Force max component initial, final = 1.54578 2.4996e-05 Final line search alpha, max atom move = 1 2.4996e-05 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43657 | 0.43657 | 0.43657 | 0.0 | 76.62 Neigh | 0.034309 | 0.034309 | 0.034309 | 0.0 | 6.02 Comm | 0.015929 | 0.015929 | 0.015929 | 0.0 | 2.80 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00061989 | 0.00061989 | 0.00061989 | 0.0 | 0.11 Other | | 0.08222 | | | 14.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14771 ave 14771 max 14771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14771 Ave neighs/atom = 127.336 Neighbor list builds = 88 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1637237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1637237 -330.24673 -330.24673 518.95986 213.55296 -67.427261 1410.7539 -330.24673 0 1637300 -330.2598 -330.2598 26.207381 33.329356 18.785248 26.507538 -330.2598 0 1637400 -330.25994 -330.25994 -0.42107915 0.20916927 1.586052 -3.0584587 -330.25994 0 1637500 -330.25994 -330.25994 0.57846546 1.2986804 0.3465789 0.090137113 -330.25994 0 1637600 -330.25994 -330.25994 0.14275309 0.10544332 -0.22240701 0.54522296 -330.25994 0 1637700 -330.25995 -330.25995 0.26568187 0.36675033 0.19350745 0.23678782 -330.25995 0 1637800 -330.25995 -330.25995 0.37292478 0.088707417 0.51176298 0.51830394 -330.25995 0 1637900 -330.25995 -330.25995 0.036327304 0.077422515 0.1114383 -0.079878903 -330.25995 0 1638000 -330.25995 -330.25995 0.055606219 0.014121951 0.10026515 0.052431553 -330.25995 0 1638100 -330.25995 -330.25995 0.022014751 0.065384655 -0.031675352 0.032334949 -330.25995 0 1638200 -330.25995 -330.25995 0.010618574 -0.0052531766 0.024691286 0.012417614 -330.25995 0 1638300 -330.25995 -330.25995 0.0036775586 -0.0033119669 0.0075360953 0.0068085473 -330.25995 0 1638400 -330.25995 -330.25995 0.0072510182 0.0063075927 0.0074825413 0.0079629206 -330.25995 0 1638500 -330.25995 -330.25995 1.5061151e-05 9.2491366e-05 0.00022074036 -0.00026804827 -330.25995 0 1638600 -330.25995 -330.25995 -3.9744831e-07 3.9831508e-06 -2.7408959e-06 -2.4345998e-06 -330.25995 0 1638700 -330.25995 -330.25995 9.6014587e-08 -2.9595899e-07 5.5157167e-07 3.243109e-08 -330.25995 0 1638742 -330.25995 -330.25995 -5.9973767e-10 -5.1635522e-10 8.7228462e-10 -2.1551424e-09 -330.25995 0 Loop time of 1.22465 on 1 procs for 1505 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.246733745 -330.259945453 -330.259945453 Force two-norm initial, final = 1.83634 4.87345e-12 Force max component initial, final = 1.74745 2.66864e-12 Final line search alpha, max atom move = 1 2.66864e-12 Iterations, force evaluations = 1505 3010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0215 | 1.0215 | 1.0215 | 0.0 | 83.41 Neigh | 0.047843 | 0.047843 | 0.047843 | 0.0 | 3.91 Comm | 0.03723 | 0.03723 | 0.03723 | 0.0 | 3.04 Output | 0.00030899 | 0.00030899 | 0.00030899 | 0.0 | 0.03 Modify | 0.0015013 | 0.0015013 | 0.0015013 | 0.0 | 0.12 Other | | 0.1163 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 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 : 1638742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1638742 -330.14912 -330.14912 530.76741 142.115 -24.874411 1475.0617 -330.14912 0 1638800 -330.16283 -330.16283 -4.3295695 -6.4725856 -8.6288962 2.1127733 -330.16283 0 1638900 -330.16309 -330.16309 2.4794587 3.2967501 0.073787947 4.0678382 -330.16309 0 1639000 -330.16309 -330.16309 -0.4935395 -0.47254092 -0.31512065 -0.69295693 -330.16309 0 1639100 -330.16309 -330.16309 0.00043078925 -0.013946273 0.010227474 0.0050111669 -330.16309 0 1639195 -330.16309 -330.16309 -1.2651204e-05 -7.7745666e-05 -2.2921867e-05 6.2713922e-05 -330.16309 0 Loop time of 0.386134 on 1 procs for 453 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 = -330.149117218 -330.16308935 -330.16308935 Force two-norm initial, final = 1.90634 4.02119e-07 Force max component initial, final = 1.82777 1.1716e-07 Final line search alpha, max atom move = 1 1.1716e-07 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30198 | 0.30198 | 0.30198 | 0.0 | 78.21 Neigh | 0.036034 | 0.036034 | 0.036034 | 0.0 | 9.33 Comm | 0.012773 | 0.012773 | 0.012773 | 0.0 | 3.31 Output | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.02 Modify | 0.00041771 | 0.00041771 | 0.00041771 | 0.0 | 0.11 Other | | 0.03485 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 Neighbor list builds = 93 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1639195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1639195 -330.05235 -330.05235 524.91319 90.634844 9.6825534 1474.4222 -330.05235 0 1639200 -330.06175 -330.06175 -178.97635 -243.10259 -280.46917 -13.357303 -330.06175 0 1639300 -330.0658 -330.0658 -1.9731447 -1.3883632 -1.6620503 -2.8690206 -330.0658 0 1639400 -330.06584 -330.06584 -0.84068458 -0.52260959 -0.11798104 -1.8814631 -330.06584 0 1639500 -330.06584 -330.06584 -0.19566537 -0.32291805 -0.036751373 -0.22732669 -330.06584 0 1639600 -330.06584 -330.06584 -0.0035663619 -0.11704391 0.29401868 -0.18767385 -330.06584 0 1639700 -330.06584 -330.06584 0.048296639 0.073305313 -0.12767057 0.19925518 -330.06584 0 1639800 -330.06584 -330.06584 0.028496614 0.030903707 0.025487571 0.029098563 -330.06584 0 1639900 -330.06584 -330.06584 -0.001154537 -0.0016554884 -0.00095154811 -0.00085657448 -330.06584 0 1640000 -330.06584 -330.06584 4.3083012e-06 0.0004812025 -0.00069653134 0.00022825375 -330.06584 0 1640064 -330.06584 -330.06584 -3.6983581e-06 1.3508421e-05 1.0731698e-05 -3.5335194e-05 -330.06584 0 Loop time of 0.955494 on 1 procs for 869 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 = -330.0523455 -330.065837987 -330.065837987 Force two-norm initial, final = 1.89944 5.04558e-08 Force max component initial, final = 1.82767 4.37904e-08 Final line search alpha, max atom move = 1 4.37904e-08 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75165 | 0.75165 | 0.75165 | 0.0 | 78.67 Neigh | 0.081932 | 0.081932 | 0.081932 | 0.0 | 8.57 Comm | 0.024246 | 0.024246 | 0.024246 | 0.0 | 2.54 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.02 Modify | 0.00098896 | 0.00098896 | 0.00098896 | 0.0 | 0.10 Other | | 0.09652 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 Neighbor list builds = 86 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1640064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1640064 -329.96145 -329.96145 500.64763 52.047826 31.733868 1418.1612 -329.96145 0 1640100 -329.97314 -329.97314 -15.505522 16.525953 -40.314797 -22.727723 -329.97314 0 1640200 -329.97352 -329.97352 -0.91993383 -2.1736053 -0.32850058 -0.25769564 -329.97352 0 1640300 -329.97353 -329.97353 -1.1202376 0.3361905 -0.53922902 -3.1576744 -329.97353 0 1640400 -329.97353 -329.97353 -0.60105056 0.30978168 -0.6510342 -1.4618991 -329.97353 0 1640500 -329.97353 -329.97353 -0.23976701 -0.24964017 -0.34562658 -0.12403429 -329.97353 0 1640600 -329.97353 -329.97353 -0.01218938 -0.030095836 0.029834312 -0.036306618 -329.97353 0 1640700 -329.97353 -329.97353 0.0060562763 0.036993394 0.0063421745 -0.02516674 -329.97353 0 1640800 -329.97353 -329.97353 -0.00072751383 -0.0015218852 -0.00050750178 -0.00015315452 -329.97353 0 1640832 -329.97353 -329.97353 -0.00022567809 0.00019641416 0.00020098619 -0.0010744346 -329.97353 0 Loop time of 0.831285 on 1 procs for 768 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 = -329.96144632 -329.973528789 -329.973528789 Force two-norm initial, final = 1.82402 1.41281e-06 Force max component initial, final = 1.75862 1.33212e-06 Final line search alpha, max atom move = 1 1.33212e-06 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66211 | 0.66211 | 0.66211 | 0.0 | 79.65 Neigh | 0.043832 | 0.043832 | 0.043832 | 0.0 | 5.27 Comm | 0.023211 | 0.023211 | 0.023211 | 0.0 | 2.79 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.02 Modify | 0.00094008 | 0.00094008 | 0.00094008 | 0.0 | 0.11 Other | | 0.101 | | | 12.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1640832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1640832 -329.87928 -329.87928 457.00086 16.527592 41.056025 1313.419 -329.87928 0 1640900 -329.88917 -329.88917 1.1318747 2.7537993 -1.674096 2.3159208 -329.88917 0 1641000 -329.88936 -329.88936 -0.2595291 0.60288455 -1.0160535 -0.36541834 -329.88936 0 1641100 -329.88937 -329.88937 0.88713065 1.0929376 0.91060574 0.65784858 -329.88937 0 1641200 -329.88937 -329.88937 -0.044184472 0.06976614 -0.16787398 -0.034445579 -329.88937 0 1641216 -329.88937 -329.88937 -0.00093695141 -0.0018990184 -0.00035034205 -0.00056149383 -329.88937 0 Loop time of 0.488123 on 1 procs for 384 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 = -329.87927834 -329.889365197 -329.889365197 Force two-norm initial, final = 1.68775 1.67034e-05 Force max component initial, final = 1.62937 3.61974e-06 Final line search alpha, max atom move = 1 3.61974e-06 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37167 | 0.37167 | 0.37167 | 0.0 | 76.14 Neigh | 0.041143 | 0.041143 | 0.041143 | 0.0 | 8.43 Comm | 0.029016 | 0.029016 | 0.029016 | 0.0 | 5.94 Output | 7.9632e-05 | 7.9632e-05 | 7.9632e-05 | 0.0 | 0.02 Modify | 0.00043583 | 0.00043583 | 0.00043583 | 0.0 | 0.09 Other | | 0.04578 | | | 9.38 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: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 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 : 1641216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1641216 -329.80682 -329.80682 398.10735 -19.352509 40.801449 1172.8731 -329.80682 0 1641300 -329.81464 -329.81464 -82.879674 -113.99316 -47.084209 -87.561653 -329.81464 0 1641400 -329.8147 -329.8147 -0.38599856 -1.8671647 1.8454175 -1.1362485 -329.8147 0 1641500 -329.8147 -329.8147 0.041741693 0.092135767 0.068998255 -0.035908943 -329.8147 0 1641600 -329.8147 -329.8147 0.0020451343 0.027036059 -0.016279764 -0.0046208928 -329.8147 0 1641700 -329.8147 -329.8147 0.0034145644 0.0094785147 0.0023021584 -0.0015369797 -329.8147 0 1641800 -329.8147 -329.8147 -2.7740632e-06 1.4169511e-05 -4.5057628e-05 2.2565927e-05 -329.8147 0 1641900 -329.8147 -329.8147 -2.0987333e-08 1.0212476e-07 -1.4952364e-07 -1.5563122e-08 -329.8147 0 1641982 -329.8147 -329.8147 -1.5038554e-08 1.1131643e-08 -2.1968283e-08 -3.4279021e-08 -329.8147 0 Loop time of 0.777341 on 1 procs for 766 steps with 116 atoms 90.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.806817398 -329.814703383 -329.814703383 Force two-norm initial, final = 1.50677 5.54381e-11 Force max component initial, final = 1.45554 4.25351e-11 Final line search alpha, max atom move = 1 4.25351e-11 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63053 | 0.63053 | 0.63053 | 0.0 | 81.11 Neigh | 0.038317 | 0.038317 | 0.038317 | 0.0 | 4.93 Comm | 0.022457 | 0.022457 | 0.022457 | 0.0 | 2.89 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.02 Modify | 0.000875 | 0.000875 | 0.000875 | 0.0 | 0.11 Other | | 0.08502 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 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 : 1641982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1641982 -329.74404 -329.74404 333.73023 -47.529095 36.422495 1012.2973 -329.74404 0 1642000 -329.74942 -329.74942 -6.3063315 -36.106531 7.0474614 10.140075 -329.74942 0 1642100 -329.74983 -329.74983 -4.9852988 -5.8358134 -3.338368 -5.7817151 -329.74983 0 1642200 -329.74984 -329.74984 0.47714442 0.36484512 -0.24469835 1.3112865 -329.74984 0 1642300 -329.74984 -329.74984 0.10517948 0.23986686 0.0094760513 0.066195533 -329.74984 0 1642360 -329.74984 -329.74984 -0.0016264222 0.0020258341 0.00083800347 -0.0077431043 -329.74984 0 Loop time of 0.372861 on 1 procs for 378 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 = -329.744036243 -329.749839893 -329.749839893 Force two-norm initial, final = 1.30136 3.10212e-05 Force max component initial, final = 1.25668 9.77482e-06 Final line search alpha, max atom move = 1 9.77482e-06 Iterations, force evaluations = 378 756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29299 | 0.29299 | 0.29299 | 0.0 | 78.58 Neigh | 0.035961 | 0.035961 | 0.035961 | 0.0 | 9.64 Comm | 0.011842 | 0.011842 | 0.011842 | 0.0 | 3.18 Output | 0.00010562 | 0.00010562 | 0.00010562 | 0.0 | 0.03 Modify | 0.00038624 | 0.00038624 | 0.00038624 | 0.0 | 0.10 Other | | 0.03158 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 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 : 1642360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1642360 -329.69079 -329.69079 271.17425 -60.428143 30.853407 843.09748 -329.69079 0 1642400 -329.69464 -329.69464 28.876475 43.540992 50.149796 -7.0613642 -329.69464 0 1642500 -329.6948 -329.6948 2.4519902 1.9091603 2.8296674 2.6171429 -329.6948 0 1642600 -329.6948 -329.6948 0.43026682 0.25338498 0.50736265 0.53005282 -329.6948 0 1642700 -329.6948 -329.6948 0.091830262 -0.13046124 0.18707384 0.21887819 -329.6948 0 1642800 -329.6948 -329.6948 -0.0010609869 0.025386621 0.13789035 -0.16645993 -329.6948 0 1642829 -329.6948 -329.6948 -0.0059760431 -0.0060898438 -0.011754651 -8.3635e-05 -329.6948 0 Loop time of 0.619327 on 1 procs for 469 steps with 116 atoms 69.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.690791488 -329.694797372 -329.694797372 Force two-norm initial, final = 1.0852 2.088e-05 Force max component initial, final = 1.04692 1.45992e-05 Final line search alpha, max atom move = 1 1.45992e-05 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51993 | 0.51993 | 0.51993 | 0.0 | 83.95 Neigh | 0.027638 | 0.027638 | 0.027638 | 0.0 | 4.46 Comm | 0.013903 | 0.013903 | 0.013903 | 0.0 | 2.24 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00051904 | 0.00051904 | 0.00051904 | 0.0 | 0.08 Other | | 0.05724 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 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 : 1642829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1642829 -329.64714 -329.64714 213.20783 -55.988218 23.967116 671.64458 -329.64714 0 1642900 -329.64965 -329.64965 -9.5255931 19.4091 -63.619939 15.63406 -329.64965 0 1643000 -329.64969 -329.64969 -2.8519091 0.58342374 -2.9427308 -6.1964203 -329.64969 0 1643100 -329.64969 -329.64969 -1.0238741 -2.2307035 -0.42292786 -0.41799102 -329.64969 0 1643200 -329.64969 -329.64969 0.89991042 0.80777401 0.54719365 1.3447636 -329.64969 0 1643300 -329.64969 -329.64969 0.060215519 0.066484228 0.064547607 0.049614722 -329.64969 0 1643367 -329.64969 -329.64969 -0.0065306396 0.0023308822 0.0090045403 -0.030927341 -329.64969 0 Loop time of 0.535314 on 1 procs for 538 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 = -329.647143005 -329.649692444 -329.649692444 Force two-norm initial, final = 0.865219 5.2572e-05 Force max component initial, final = 0.83421 3.84105e-05 Final line search alpha, max atom move = 1 3.84105e-05 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44873 | 0.44873 | 0.44873 | 0.0 | 83.83 Neigh | 0.024218 | 0.024218 | 0.024218 | 0.0 | 4.52 Comm | 0.01501 | 0.01501 | 0.01501 | 0.0 | 2.80 Output | 0.00010061 | 0.00010061 | 0.00010061 | 0.0 | 0.02 Modify | 0.00059724 | 0.00059724 | 0.00059724 | 0.0 | 0.11 Other | | 0.04666 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14665 ave 14665 max 14665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14665 Ave neighs/atom = 126.422 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 : 1643367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1643367 -329.61346 -329.61346 161.70853 -33.278043 16.090028 502.3136 -329.61346 0 1643400 -329.61483 -329.61483 -4.676681 -21.370159 41.420089 -34.079973 -329.61483 0 1643500 -329.6149 -329.6149 -0.71336445 -0.8483351 -1.1590051 -0.13275313 -329.6149 0 1643600 -329.6149 -329.6149 -0.37414836 0.23198621 -1.3480805 -0.0063508042 -329.6149 0 1643700 -329.6149 -329.6149 -1.040302 -0.88059414 -0.98163851 -1.2586735 -329.6149 0 1643800 -329.6149 -329.6149 0.10547593 0.15620483 0.0073683276 0.15285462 -329.6149 0 1643900 -329.6149 -329.6149 -0.0009405888 -0.00013339725 -0.0025559314 -0.00013243779 -329.6149 0 1644000 -329.6149 -329.6149 6.452445e-07 6.5324612e-06 -6.7754894e-07 -3.9191788e-06 -329.6149 0 1644049 -329.6149 -329.6149 2.7894874e-07 1.0051999e-06 5.752789e-08 -2.2588155e-07 -329.6149 0 Loop time of 0.599736 on 1 procs for 682 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 = -329.613459095 -329.614900747 -329.614900747 Force two-norm initial, final = 0.646345 1.32151e-09 Force max component initial, final = 0.62401 1.24898e-09 Final line search alpha, max atom move = 1 1.24898e-09 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47012 | 0.47012 | 0.47012 | 0.0 | 78.39 Neigh | 0.054053 | 0.054053 | 0.054053 | 0.0 | 9.01 Comm | 0.021244 | 0.021244 | 0.021244 | 0.0 | 3.54 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00067902 | 0.00067902 | 0.00067902 | 0.0 | 0.11 Other | | 0.0535 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14663 ave 14663 max 14663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14663 Ave neighs/atom = 126.405 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 : 1644049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1644049 -329.59047 -329.59047 114.08937 -1.848622 8.5170938 335.59963 -329.59047 0 1644100 -329.59111 -329.59111 -5.3392714 -7.0920303 -3.544925 -5.3808589 -329.59111 0 1644200 -329.59113 -329.59113 -2.0613718 -1.14041 -2.0956642 -2.9480412 -329.59113 0 1644300 -329.59113 -329.59113 -0.081797479 0.62436149 -0.85172254 -0.018031384 -329.59113 0 1644400 -329.59113 -329.59113 0.14542873 0.072405254 0.30444358 0.059437346 -329.59113 0 1644500 -329.59113 -329.59113 -0.016897706 0.021280409 0.0064831059 -0.078456634 -329.59113 0 1644600 -329.59113 -329.59113 -0.12858065 -0.077945249 -0.19613569 -0.11166102 -329.59113 0 1644691 -329.59113 -329.59113 0.0052445008 -0.015275476 0.020710271 0.010298708 -329.59113 0 Loop time of 0.520368 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 = -329.590470209 -329.591129154 -329.591129154 Force two-norm initial, final = 0.431079 4.40568e-05 Force max component initial, final = 0.416966 2.57342e-05 Final line search alpha, max atom move = 1 2.57342e-05 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43247 | 0.43247 | 0.43247 | 0.0 | 83.11 Neigh | 0.019653 | 0.019653 | 0.019653 | 0.0 | 3.78 Comm | 0.016196 | 0.016196 | 0.016196 | 0.0 | 3.11 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.04 Modify | 0.00062418 | 0.00062418 | 0.00062418 | 0.0 | 0.12 Other | | 0.05122 | | | 9.84 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: 14675 ave 14675 max 14675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14675 Ave neighs/atom = 126.509 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 : 1644691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1644691 -329.57903 -329.57903 60.89308 13.42429 2.8413762 166.41357 -329.57903 0 1644700 -329.57916 -329.57916 -65.373867 9.3075643 -97.289213 -108.13995 -329.57916 0 1644800 -329.5792 -329.5792 -4.0521513 1.0050668 -4.5812797 -8.580241 -329.5792 0 1644900 -329.5792 -329.5792 -0.40472876 -1.9008805 0.4257215 0.26097273 -329.5792 0 1645000 -329.5792 -329.5792 -0.071246576 -0.1052171 -0.058814962 -0.049707666 -329.5792 0 1645100 -329.5792 -329.5792 0.083660456 0.12207704 0.05291568 0.075988642 -329.5792 0 1645200 -329.5792 -329.5792 0.0008378364 0.0011208166 0.00046726229 0.00092543027 -329.5792 0 1645205 -329.5792 -329.5792 -9.6304731e-05 -0.00053935387 0.0012121217 -0.00096168207 -329.5792 0 Loop time of 0.400137 on 1 procs for 514 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.579026663 -329.579202189 -329.579202189 Force two-norm initial, final = 0.214862 2.08385e-06 Force max component initial, final = 0.206782 1.50626e-06 Final line search alpha, max atom move = 1 1.50626e-06 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33495 | 0.33495 | 0.33495 | 0.0 | 83.71 Neigh | 0.013292 | 0.013292 | 0.013292 | 0.0 | 3.32 Comm | 0.012314 | 0.012314 | 0.012314 | 0.0 | 3.08 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.03 Modify | 0.00049043 | 0.00049043 | 0.00049043 | 0.0 | 0.12 Other | | 0.03897 | | | 9.74 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: 14671 ave 14671 max 14671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14671 Ave neighs/atom = 126.474 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 : 1645205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1645205 -329.5796 -329.5796 -2.6458003 0.22079716 -1.2970434 -6.8611546 -329.5796 0 1645300 -329.57961 -329.57961 -0.7111956 -1.2761932 -0.60569925 -0.25169438 -329.57961 0 1645400 -329.57961 -329.57961 -0.52387558 -0.49564491 -0.49660334 -0.57937849 -329.57961 0 1645500 -329.57961 -329.57961 -0.35340973 -0.51467346 -0.4966139 -0.048941827 -329.57961 0 1645600 -329.57961 -329.57961 -0.029923088 -0.045295052 0.058666356 -0.10314057 -329.57961 0 1645700 -329.57961 -329.57961 -0.0059241902 -0.003187571 -0.018551735 0.0039667354 -329.57961 0 1645728 -329.57961 -329.57961 -0.00070976341 -0.00020850169 -0.00068429955 -0.001236489 -329.57961 0 Loop time of 0.436146 on 1 procs for 523 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 = -329.579600491 -329.579614417 -329.579614417 Force two-norm initial, final = 0.0178798 2.03666e-06 Force max component initial, final = 0.00852602 1.53652e-06 Final line search alpha, max atom move = 1 1.53652e-06 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37676 | 0.37676 | 0.37676 | 0.0 | 86.38 Neigh | 0.003792 | 0.003792 | 0.003792 | 0.0 | 0.87 Comm | 0.012533 | 0.012533 | 0.012533 | 0.0 | 2.87 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00056124 | 0.00056124 | 0.00056124 | 0.0 | 0.13 Other | | 0.04239 | | | 9.72 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: 14655 ave 14655 max 14655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14655 Ave neighs/atom = 126.336 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 : 1645728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1645728 -329.59216 -329.59216 -64.117868 -12.511661 -5.5064527 -174.33549 -329.59216 0 1645800 -329.59236 -329.59236 -2.5782484 -2.571934 -4.2847047 -0.87810659 -329.59236 0 1645900 -329.59236 -329.59236 -0.31728494 0.40594843 0.18516283 -1.5429661 -329.59236 0 1646000 -329.59236 -329.59236 -0.19214274 0.26122509 0.081096014 -0.91874933 -329.59236 0 1646100 -329.59236 -329.59236 0.15170981 0.11969417 0.042553945 0.2928813 -329.59236 0 1646200 -329.59236 -329.59236 -0.034182198 -0.031605006 -0.027604645 -0.043336945 -329.59236 0 1646205 -329.59236 -329.59236 0.00040612982 0.0003055269 0.00099932757 -8.6465e-05 -329.59236 0 Loop time of 0.389305 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 = -329.592164686 -329.592360769 -329.592360769 Force two-norm initial, final = 0.224853 5.38101e-06 Force max component initial, final = 0.216638 1.33078e-06 Final line search alpha, max atom move = 1 1.33078e-06 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32674 | 0.32674 | 0.32674 | 0.0 | 83.93 Neigh | 0.010566 | 0.010566 | 0.010566 | 0.0 | 2.71 Comm | 0.012128 | 0.012128 | 0.012128 | 0.0 | 3.12 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00050783 | 0.00050783 | 0.00050783 | 0.0 | 0.13 Other | | 0.03927 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14651 ave 14651 max 14651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14651 Ave neighs/atom = 126.302 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 : 1646205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1646205 -329.61626 -329.61626 -112.22076 2.6043305 -11.294076 -327.97254 -329.61626 0 1646300 -329.61694 -329.61694 -0.82376722 -1.018999 -0.87676337 -0.57553926 -329.61694 0 1646400 -329.61694 -329.61694 -0.26487814 -0.34507087 -0.45994713 0.010383581 -329.61694 0 1646500 -329.61694 -329.61694 -0.68583912 -0.068583465 -0.87879162 -1.1101423 -329.61694 0 1646600 -329.61694 -329.61694 0.65280438 1.0866886 0.24770343 0.62402107 -329.61694 0 1646700 -329.61694 -329.61694 0.28544834 0.11556759 0.31955572 0.42122172 -329.61694 0 1646800 -329.61694 -329.61694 -0.00014503787 0.0012569173 -0.002515481 0.00082345007 -329.61694 0 1646814 -329.61694 -329.61694 0.0030215339 0.019352581 -0.0015071513 -0.0087808281 -329.61694 0 Loop time of 0.503091 on 1 procs for 609 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 = -329.616264776 -329.61694054 -329.61694054 Force two-norm initial, final = 0.421461 2.68249e-05 Force max component initial, final = 0.407529 2.40439e-05 Final line search alpha, max atom move = 1 2.40439e-05 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41383 | 0.41383 | 0.41383 | 0.0 | 82.26 Neigh | 0.022916 | 0.022916 | 0.022916 | 0.0 | 4.56 Comm | 0.015936 | 0.015936 | 0.015936 | 0.0 | 3.17 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.03 Modify | 0.00059915 | 0.00059915 | 0.00059915 | 0.0 | 0.12 Other | | 0.04967 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14655 ave 14655 max 14655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14655 Ave neighs/atom = 126.336 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 : 1646814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1646814 -329.65115 -329.65115 -153.21181 31.854046 -18.65657 -472.8329 -329.65115 0 1646900 -329.65257 -329.65257 -5.1700666 -18.039324 -2.0626387 4.5917629 -329.65257 0 1647000 -329.65258 -329.65258 -0.94316768 -1.6451022 -1.0130126 -0.17138826 -329.65258 0 1647100 -329.65258 -329.65258 -0.38943158 -0.01279895 0.37006992 -1.5255657 -329.65258 0 1647200 -329.65258 -329.65258 0.12101815 0.19985592 0.18275662 -0.019558097 -329.65258 0 1647300 -329.65258 -329.65258 0.11227616 0.30403717 -0.17531162 0.20810294 -329.65258 0 1647400 -329.65258 -329.65258 0.0071460881 0.00079988916 0.00019636893 0.020442006 -329.65258 0 1647500 -329.65258 -329.65258 0.0038928194 -0.004599544 0.013826698 0.002451304 -329.65258 0 1647600 -329.65258 -329.65258 2.7532017e-05 -2.9940218e-05 7.8891272e-05 3.3644998e-05 -329.65258 0 1647700 -329.65258 -329.65258 5.9576789e-08 1.1250938e-07 -6.7365736e-09 7.2957559e-08 -329.65258 0 1647747 -329.65258 -329.65258 -2.5277511e-08 7.1411972e-09 -1.8075922e-08 -6.4897808e-08 -329.65258 0 Loop time of 0.945793 on 1 procs for 933 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 = -329.651154125 -329.652576785 -329.652576785 Force two-norm initial, final = 0.60878 8.47056e-11 Force max component initial, final = 0.587466 8.06349e-11 Final line search alpha, max atom move = 1 8.06349e-11 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77754 | 0.77754 | 0.77754 | 0.0 | 82.21 Neigh | 0.030371 | 0.030371 | 0.030371 | 0.0 | 3.21 Comm | 0.051666 | 0.051666 | 0.051666 | 0.0 | 5.46 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.02 Modify | 0.00093889 | 0.00093889 | 0.00093889 | 0.0 | 0.10 Other | | 0.08508 | | | 9.00 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: 14666 ave 14666 max 14666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14666 Ave neighs/atom = 126.431 Neighbor list builds = 76 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1647747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1647747 -329.69626 -329.69626 -197.56739 50.497848 -25.941409 -617.2586 -329.69626 0 1647800 -329.69868 -329.69868 4.1382372 -12.572108 13.88385 11.10297 -329.69868 0 1647900 -329.69873 -329.69873 -0.60971755 -2.3868769 4.3936442 -3.8359199 -329.69873 0 1648000 -329.69873 -329.69873 0.1029814 -0.47614769 0.28366701 0.50142488 -329.69873 0 1648100 -329.69873 -329.69873 0.00013184106 -0.016844321 0.0069199405 0.010319904 -329.69873 0 1648200 -329.69873 -329.69873 -4.4989382e-06 -3.2453124e-06 -5.696733e-06 -4.5547691e-06 -329.69873 0 1648248 -329.69873 -329.69873 -6.6392545e-07 -8.8119978e-07 -4.2678136e-07 -6.8379522e-07 -329.69873 0 Loop time of 0.428277 on 1 procs for 501 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.696259561 -329.698727382 -329.698727382 Force two-norm initial, final = 0.795293 1.81245e-09 Force max component initial, final = 0.766794 1.09436e-09 Final line search alpha, max atom move = 1 1.09436e-09 Iterations, force evaluations = 501 1001 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34307 | 0.34307 | 0.34307 | 0.0 | 80.11 Neigh | 0.029681 | 0.029681 | 0.029681 | 0.0 | 6.93 Comm | 0.01406 | 0.01406 | 0.01406 | 0.0 | 3.28 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00052166 | 0.00052166 | 0.00052166 | 0.0 | 0.12 Other | | 0.04084 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 72 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1648248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1648248 -329.75149 -329.75149 -248.38208 50.24307 -31.776721 -763.61259 -329.75149 0 1648300 -329.75524 -329.75524 -89.376709 -72.190615 -144.43443 -51.505084 -329.75524 0 1648400 -329.75534 -329.75534 1.0079885 1.012397 1.1281706 0.88339776 -329.75534 0 1648500 -329.75534 -329.75534 0.11622982 0.093524106 0.36954698 -0.11438161 -329.75534 0 1648600 -329.75534 -329.75534 0.0011232188 -0.00084076636 0.010092549 -0.0058821267 -329.75534 0 1648700 -329.75534 -329.75534 0.00077691623 0.00059691001 0.00041648509 0.0013173536 -329.75534 0 1648751 -329.75534 -329.75534 3.0628078e-05 4.5916889e-05 2.2414666e-05 2.3552678e-05 -329.75534 0 Loop time of 0.487332 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 = -329.751494283 -329.755342745 -329.755342745 Force two-norm initial, final = 0.98229 7.00113e-08 Force max component initial, final = 0.948423 5.70089e-08 Final line search alpha, max atom move = 1 5.70089e-08 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40151 | 0.40151 | 0.40151 | 0.0 | 82.39 Neigh | 0.024403 | 0.024403 | 0.024403 | 0.0 | 5.01 Comm | 0.021551 | 0.021551 | 0.021551 | 0.0 | 4.42 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00053287 | 0.00053287 | 0.00053287 | 0.0 | 0.11 Other | | 0.03924 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 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 : 1648751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1648751 -329.81724 -329.81724 -302.94528 34.103239 -35.736529 -907.20254 -329.81724 0 1648800 -329.82263 -329.82263 17.431306 29.75473 8.2215731 14.317616 -329.82263 0 1648900 -329.82278 -329.82278 2.375579 -1.5934387 7.4929983 1.2271773 -329.82278 0 1649000 -329.82279 -329.82279 1.0144652 1.3379551 2.9052883 -1.1998478 -329.82279 0 1649100 -329.82279 -329.82279 0.75318288 -0.28816046 1.7281839 0.81952518 -329.82279 0 1649200 -329.82279 -329.82279 -0.041391534 0.014268496 -0.16496967 0.026526569 -329.82279 0 1649300 -329.82279 -329.82279 -0.00024558051 -0.0022967105 7.4922349e-05 0.0014850466 -329.82279 0 1649334 -329.82279 -329.82279 0.0063633141 0.0074538096 0.012806673 -0.0011705399 -329.82279 0 Loop time of 0.544355 on 1 procs for 583 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 = -329.817239611 -329.822789822 -329.822789822 Force two-norm initial, final = 1.16489 1.86281e-05 Force max component initial, final = 1.12649 1.58981e-05 Final line search alpha, max atom move = 1 1.58981e-05 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43729 | 0.43729 | 0.43729 | 0.0 | 80.33 Neigh | 0.042511 | 0.042511 | 0.042511 | 0.0 | 7.81 Comm | 0.016944 | 0.016944 | 0.016944 | 0.0 | 3.11 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00061083 | 0.00061083 | 0.00061083 | 0.0 | 0.11 Other | | 0.04688 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 1649334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1649334 -329.89404 -329.89404 -355.57031 7.0588366 -38.028834 -1035.7409 -329.89404 0 1649400 -329.90136 -329.90136 8.3627498 33.154925 -7.584021 -0.48265449 -329.90136 0 1649500 -329.90148 -329.90148 1.5492521 3.1707791 -0.039955387 1.5169325 -329.90148 0 1649600 -329.90148 -329.90148 1.7894365 1.4170289 2.3614752 1.5898053 -329.90148 0 1649700 -329.90148 -329.90148 0.009426846 0.016619264 0.58064531 -0.56898403 -329.90148 0 1649800 -329.90148 -329.90148 -0.028725871 -0.030293676 -0.047020467 -0.0088634688 -329.90148 0 1649900 -329.90148 -329.90148 -0.0024976373 -0.0044450083 0.011890296 -0.0149382 -329.90148 0 1650000 -329.90148 -329.90148 -0.033581358 -0.033628653 -0.027683647 -0.039431773 -329.90148 0 1650100 -329.90148 -329.90148 0.0014782587 0.0013852718 0.0014611543 0.00158835 -329.90148 0 1650200 -329.90148 -329.90148 -4.5570998e-07 -5.1070696e-07 -4.999627e-07 -3.5646027e-07 -329.90148 0 1650300 -329.90148 -329.90148 -1.7846419e-07 -9.4570113e-08 -2.9127265e-07 -1.4954981e-07 -329.90148 0 1650336 -329.90148 -329.90148 -2.6306324e-08 -1.5563506e-08 -2.4949333e-08 -3.8406133e-08 -329.90148 0 Loop time of 0.896886 on 1 procs for 1002 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 = -329.894038262 -329.901481996 -329.901481996 Force two-norm initial, final = 1.32912 6.21828e-11 Force max component initial, final = 1.28573 4.76824e-11 Final line search alpha, max atom move = 1 4.76824e-11 Iterations, force evaluations = 1002 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7303 | 0.7303 | 0.7303 | 0.0 | 81.43 Neigh | 0.042286 | 0.042286 | 0.042286 | 0.0 | 4.71 Comm | 0.026312 | 0.026312 | 0.026312 | 0.0 | 2.93 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.02 Modify | 0.0010374 | 0.0010374 | 0.0010374 | 0.0 | 0.12 Other | | 0.09675 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1650336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1650336 -329.98185 -329.98185 -396.55467 -21.918613 -36.607996 -1131.1374 -329.98185 0 1650400 -329.9909 -329.9909 9.482207 13.352588 15.928608 -0.83457478 -329.9909 0 1650500 -329.99109 -329.99109 -0.16713429 -0.58504201 -0.474479 0.55811814 -329.99109 0 1650600 -329.99109 -329.99109 0.89288623 -0.12618804 1.6913668 1.11348 -329.99109 0 1650700 -329.99109 -329.99109 -0.27334607 -0.19721292 -0.30188185 -0.32094345 -329.99109 0 1650800 -329.99109 -329.99109 -0.020438755 0.087826931 -0.02400646 -0.12513674 -329.99109 0 1650900 -329.99109 -329.99109 -0.0076518904 -0.0064775616 0.002374727 -0.018852837 -329.99109 0 1650908 -329.99109 -329.99109 0.0069464014 -0.0017563422 0.004304997 0.018290549 -329.99109 0 Loop time of 0.599312 on 1 procs for 572 steps with 116 atoms 86.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.981851677 -329.991090817 -329.991090817 Force two-norm initial, final = 1.45284 2.35594e-05 Force max component initial, final = 1.40367 2.27011e-05 Final line search alpha, max atom move = 1 2.27011e-05 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49126 | 0.49126 | 0.49126 | 0.0 | 81.97 Neigh | 0.040173 | 0.040173 | 0.040173 | 0.0 | 6.70 Comm | 0.017479 | 0.017479 | 0.017479 | 0.0 | 2.92 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.02 Modify | 0.00066018 | 0.00066018 | 0.00066018 | 0.0 | 0.11 Other | | 0.04961 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 Neighbor list builds = 98 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1650908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1650908 -330.07895 -330.07895 -417.78966 -45.655653 -26.931165 -1180.7822 -330.07895 0 1651000 -330.08949 -330.08949 -4.7724874 -14.134933 -1.5457133 1.3631839 -330.08949 0 1651100 -330.08955 -330.08955 8.0016854 11.215975 4.9950518 7.7940291 -330.08955 0 1651200 -330.08956 -330.08956 1.2984678 0.33427884 2.9760057 0.58511881 -330.08956 0 1651300 -330.08956 -330.08956 -0.18399723 -0.49803974 0.1240095 -0.17796144 -330.08956 0 1651400 -330.08956 -330.08956 0.033268314 0.029884558 0.030411391 0.039508993 -330.08956 0 1651500 -330.08956 -330.08956 0.00014684586 0.0017956805 -0.0020082842 0.00065314129 -330.08956 0 1651600 -330.08956 -330.08956 0.0001403565 0.00043363988 7.9118878e-05 -9.168924e-05 -330.08956 0 1651700 -330.08956 -330.08956 -8.6733923e-09 1.5956493e-08 2.4525232e-09 -4.4429193e-08 -330.08956 0 1651735 -330.08956 -330.08956 -2.585436e-09 6.3042971e-09 3.2920971e-09 -1.7352702e-08 -330.08956 0 Loop time of 0.665583 on 1 procs for 827 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.078945905 -330.089556886 -330.089556886 Force two-norm initial, final = 1.51932 2.63251e-11 Force max component initial, final = 1.46473 2.15299e-11 Final line search alpha, max atom move = 1 2.15299e-11 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53576 | 0.53576 | 0.53576 | 0.0 | 80.49 Neigh | 0.044204 | 0.044204 | 0.044204 | 0.0 | 6.64 Comm | 0.021746 | 0.021746 | 0.021746 | 0.0 | 3.27 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.02 Modify | 0.00083184 | 0.00083184 | 0.00083184 | 0.0 | 0.12 Other | | 0.06289 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 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 : 1651735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1651735 -330.18132 -330.18132 -419.06457 -68.262266 -6.3838662 -1182.5476 -330.18132 0 1651800 -330.19251 -330.19251 55.360542 64.665342 94.721428 6.694856 -330.19251 0 1651900 -330.19265 -330.19265 1.2861816 3.1250879 1.4578908 -0.72443401 -330.19265 0 1652000 -330.19265 -330.19265 2.4197782 2.5765117 3.648981 1.0338419 -330.19265 0 1652100 -330.19265 -330.19265 0.32047978 0.32340669 0.32558814 0.31244451 -330.19265 0 1652200 -330.19265 -330.19265 -0.29542509 -0.38591297 -0.17514719 -0.3252151 -330.19265 0 1652300 -330.19265 -330.19265 -0.092547018 -0.092965939 0.042741146 -0.22741626 -330.19265 0 1652400 -330.19265 -330.19265 -0.0068858984 0.046838644 -0.04257704 -0.024919299 -330.19265 0 1652500 -330.19265 -330.19265 0.027333556 0.024147958 0.0042642027 0.053588508 -330.19265 0 1652600 -330.19265 -330.19265 0.00017761926 1.8163096e-05 0.00023503555 0.00027965912 -330.19265 0 1652700 -330.19265 -330.19265 0.00018012042 0.00018252286 0.00018814029 0.00016969812 -330.19265 0 1652800 -330.19265 -330.19265 -1.411812e-07 1.0876195e-07 8.0863216e-09 -5.4039187e-07 -330.19265 0 1652900 -330.19265 -330.19265 6.9355947e-08 9.8771867e-08 6.1438339e-08 4.7857636e-08 -330.19265 0 1653000 -330.19265 -330.19265 4.1185629e-08 1.5536333e-08 4.7484751e-08 6.0535803e-08 -330.19265 0 1653006 -330.19265 -330.19265 1.7206482e-08 3.0986522e-08 -3.176196e-08 5.2394883e-08 -330.19265 0 Loop time of 0.98166 on 1 procs for 1271 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 = -330.181320415 -330.19265155 -330.19265155 Force two-norm initial, final = 1.52515 8.77701e-11 Force max component initial, final = 1.46638 6.49859e-11 Final line search alpha, max atom move = 1 6.49859e-11 Iterations, force evaluations = 1271 2542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82354 | 0.82354 | 0.82354 | 0.0 | 83.89 Neigh | 0.033372 | 0.033372 | 0.033372 | 0.0 | 3.40 Comm | 0.029958 | 0.029958 | 0.029958 | 0.0 | 3.05 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.02 Modify | 0.0012279 | 0.0012279 | 0.0012279 | 0.0 | 0.13 Other | | 0.09333 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14761 ave 14761 max 14761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14761 Ave neighs/atom = 127.25 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 : 1653006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1653006 -330.28295 -330.28295 -400.76646 -96.353174 25.322767 -1131.269 -330.28295 0 1653100 -330.29405 -330.29405 -26.558406 -38.839935 8.6912555 -49.526539 -330.29405 0 1653200 -330.2941 -330.2941 -0.21261084 -0.10873013 0.017658814 -0.5467612 -330.2941 0 1653300 -330.2941 -330.2941 -0.28096734 -0.20927804 -0.42347509 -0.2101489 -330.2941 0 1653400 -330.2941 -330.2941 0.02412099 0.020625632 0.025123162 0.026614176 -330.2941 0 1653500 -330.2941 -330.2941 0.013799843 0.022058075 -0.013822831 0.033164284 -330.2941 0 1653600 -330.2941 -330.2941 4.3454965e-05 -0.00050314655 8.4185064e-05 0.00054932638 -330.2941 0 1653634 -330.2941 -330.2941 5.8500765e-05 -5.0530864e-05 2.8150702e-05 0.00019788246 -330.2941 0 Loop time of 0.578488 on 1 procs for 628 steps with 116 atoms 90.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.282946462 -330.294098072 -330.294098072 Force two-norm initial, final = 1.46431 4.11639e-07 Force max component initial, final = 1.40229 2.45357e-07 Final line search alpha, max atom move = 1 2.45357e-07 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47662 | 0.47662 | 0.47662 | 0.0 | 82.39 Neigh | 0.032174 | 0.032174 | 0.032174 | 0.0 | 5.56 Comm | 0.017155 | 0.017155 | 0.017155 | 0.0 | 2.97 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00075817 | 0.00075817 | 0.00075817 | 0.0 | 0.13 Other | | 0.05168 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 88 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1653634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1653634 -330.37619 -330.37619 -359.95783 -132.49579 64.604558 -1011.9823 -330.37619 0 1653700 -330.38578 -330.38578 -20.729237 -6.6468289 -67.069644 11.528762 -330.38578 0 1653800 -330.38596 -330.38596 -0.51378567 -0.41716344 -1.3553648 0.23117123 -330.38596 0 1653900 -330.38596 -330.38596 -0.29543362 -1.043538 -0.41327392 0.57051109 -330.38596 0 1654000 -330.38596 -330.38596 0.12838446 0.974738 0.026303808 -0.61588844 -330.38596 0 1654100 -330.38596 -330.38596 0.03804573 -0.28358459 0.29608693 0.10163485 -330.38596 0 1654200 -330.38596 -330.38596 0.011843836 0.0044274241 -0.048019054 0.079123138 -330.38596 0 1654300 -330.38596 -330.38596 0.020100622 0.00056901046 0.023586298 0.036146557 -330.38596 0 1654400 -330.38596 -330.38596 0.00069694653 0.00098779424 0.00098230047 0.00012074489 -330.38596 0 1654500 -330.38596 -330.38596 6.9832249e-08 -1.855118e-06 1.1217472e-06 9.4286748e-07 -330.38596 0 1654600 -330.38596 -330.38596 4.5715542e-08 -3.490388e-08 3.0432144e-07 -1.3227094e-07 -330.38596 0 1654700 -330.38596 -330.38596 9.7709129e-09 1.2736767e-08 4.4015767e-09 1.2174394e-08 -330.38596 0 1654711 -330.38596 -330.38596 7.316504e-09 4.6640772e-09 8.127376e-09 9.1580589e-09 -330.38596 0 Loop time of 1.1809 on 1 procs for 1077 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 = -330.37619133 -330.385963213 -330.385963213 Force two-norm initial, final = 1.3199 1.62847e-11 Force max component initial, final = 1.25401 1.13517e-11 Final line search alpha, max atom move = 1 1.13517e-11 Iterations, force evaluations = 1077 2154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98669 | 0.98669 | 0.98669 | 0.0 | 83.55 Neigh | 0.041179 | 0.041179 | 0.041179 | 0.0 | 3.49 Comm | 0.044512 | 0.044512 | 0.044512 | 0.0 | 3.77 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.02 Modify | 0.0011194 | 0.0011194 | 0.0011194 | 0.0 | 0.09 Other | | 0.1072 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 106 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1654711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1654711 -330.45269 -330.45269 -286.87977 -167.38127 106.29834 -799.55636 -330.45269 0 1654800 -330.4596 -330.4596 0.6452047 3.7695665 -3.888623 2.0546706 -330.4596 0 1654900 -330.45964 -330.45964 1.9876635 5.2891651 -2.4734841 3.1473096 -330.45964 0 1655000 -330.45964 -330.45964 1.7308903 -0.36232513 3.7655135 1.7894825 -330.45964 0 1655100 -330.45964 -330.45964 0.021669641 0.0023102365 -0.0098770717 0.07257576 -330.45964 0 1655140 -330.45964 -330.45964 -0.065128734 -0.063354789 -0.08177341 -0.050258003 -330.45964 0 Loop time of 0.364594 on 1 procs for 429 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 = -330.45268804 -330.459642204 -330.459642204 Force two-norm initial, final = 1.06332 0.000145582 Force max component initial, final = 0.990487 0.000101253 Final line search alpha, max atom move = 1 0.000101253 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28262 | 0.28262 | 0.28262 | 0.0 | 77.52 Neigh | 0.036892 | 0.036892 | 0.036892 | 0.0 | 10.12 Comm | 0.012328 | 0.012328 | 0.012328 | 0.0 | 3.38 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.02 Modify | 0.00043678 | 0.00043678 | 0.00043678 | 0.0 | 0.12 Other | | 0.03224 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14822 ave 14822 max 14822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14822 Ave neighs/atom = 127.776 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 : 1655140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1655140 -330.50516 -330.50516 -169.38055 -176.70903 147.27517 -478.70779 -330.50516 0 1655200 -330.50813 -330.50813 16.343903 9.5212261 21.617274 17.893209 -330.50813 0 1655300 -330.50819 -330.50819 -5.2974428 -5.6935089 -5.9755092 -4.2233104 -330.50819 0 1655400 -330.50819 -330.50819 -0.15818803 -0.18943395 -0.14995724 -0.13517289 -330.50819 0 1655500 -330.50819 -330.50819 -0.3341732 -0.10724345 -0.48899995 -0.4062762 -330.50819 0 1655600 -330.50819 -330.50819 -0.00053044806 0.0014136424 -0.0026289038 -0.00037608283 -330.50819 0 1655700 -330.50819 -330.50819 -0.00010661336 -0.00010691738 -8.8932067e-05 -0.00012399063 -330.50819 0 1655800 -330.50819 -330.50819 -1.9092392e-07 -5.2659239e-07 2.3447314e-07 -2.806525e-07 -330.50819 0 1655832 -330.50819 -330.50819 -4.1225873e-07 -3.1428573e-07 -5.5613661e-07 -3.6635385e-07 -330.50819 0 Loop time of 0.577743 on 1 procs for 692 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 = -330.505160643 -330.508194609 -330.508194609 Force two-norm initial, final = 0.683691 1.01426e-09 Force max component initial, final = 0.592874 6.88462e-10 Final line search alpha, max atom move = 1 6.88462e-10 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46613 | 0.46613 | 0.46613 | 0.0 | 80.68 Neigh | 0.038862 | 0.038862 | 0.038862 | 0.0 | 6.73 Comm | 0.018681 | 0.018681 | 0.018681 | 0.0 | 3.23 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00065398 | 0.00065398 | 0.00065398 | 0.0 | 0.11 Other | | 0.05328 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 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 : 1655832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1655832 -330.53015 -330.53015 -51.964144 -175.20094 182.89415 -163.58563 -330.53015 0 1655900 -330.53062 -330.53062 1.3921073 1.2651335 -0.14336965 3.0545581 -330.53062 0 1656000 -330.53063 -330.53063 0.089370353 0.69470383 -0.40346399 -0.023128781 -330.53063 0 1656100 -330.53063 -330.53063 -0.034278826 -0.088606243 0.026711744 -0.040941979 -330.53063 0 1656200 -330.53063 -330.53063 -0.00018181446 -1.2057244e-05 -0.00037601408 -0.00015737205 -330.53063 0 1656231 -330.53063 -330.53063 0.00027345362 -0.00079368946 0.0055880091 -0.0039739588 -330.53063 0 Loop time of 0.332682 on 1 procs for 399 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.530150173 -330.530629614 -330.530629614 Force two-norm initial, final = 0.379922 8.57097e-06 Force max component initial, final = 0.226474 6.91721e-06 Final line search alpha, max atom move = 1 6.91721e-06 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26855 | 0.26855 | 0.26855 | 0.0 | 80.72 Neigh | 0.021087 | 0.021087 | 0.021087 | 0.0 | 6.34 Comm | 0.010872 | 0.010872 | 0.010872 | 0.0 | 3.27 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.00037193 | 0.00037193 | 0.00037193 | 0.0 | 0.11 Other | | 0.03172 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 55 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1656231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1656231 -330.53013 -330.53013 16.563924 -197.78696 210.07688 37.401846 -330.53013 0 1656300 -330.53025 -330.53025 -0.22076671 -1.7075418 0.5161068 0.52913487 -330.53025 0 1656400 -330.53025 -330.53025 -0.024169058 0.013723627 -0.066261665 -0.019969137 -330.53025 0 1656500 -330.53025 -330.53025 -0.069157219 0.010888499 0.03057353 -0.24893369 -330.53025 0 1656538 -330.53025 -330.53025 -0.0051512914 -0.0037058932 0.0060025797 -0.017750561 -330.53025 0 Loop time of 0.241427 on 1 procs for 307 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.53012813 -330.530246184 -330.530246184 Force two-norm initial, final = 0.361155 4.4727e-05 Force max component initial, final = 0.26012 2.19788e-05 Final line search alpha, max atom move = 1 2.19788e-05 Iterations, force evaluations = 307 614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20276 | 0.20276 | 0.20276 | 0.0 | 83.98 Neigh | 0.0069301 | 0.0069301 | 0.0069301 | 0.0 | 2.87 Comm | 0.0077424 | 0.0077424 | 0.0077424 | 0.0 | 3.21 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.03 Modify | 0.00028944 | 0.00028944 | 0.00028944 | 0.0 | 0.12 Other | | 0.02364 | | | 9.79 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: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 1656538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1656538 -330.51036 -330.51036 92.517175 -211.07684 242.14638 246.48198 -330.51036 0 1656600 -330.51105 -330.51105 -7.3746171 -8.4125561 -6.4190165 -7.2922788 -330.51105 0 1656700 -330.51107 -330.51107 -1.2456779 -1.957259 -0.53711406 -1.2426607 -330.51107 0 1656800 -330.51107 -330.51107 -0.5064659 -0.83755395 0.046054758 -0.72789849 -330.51107 0 1656900 -330.51107 -330.51107 -0.079542 0.021241368 -0.18256832 -0.07729905 -330.51107 0 1657000 -330.51107 -330.51107 0.002976524 0.0027772281 0.0038057408 0.002346603 -330.51107 0 1657100 -330.51107 -330.51107 0.00023105963 0.00017383297 0.00027344115 0.00024590479 -330.51107 0 1657200 -330.51107 -330.51107 7.3518499e-08 1.1726334e-07 7.5921349e-08 2.7370803e-08 -330.51107 0 1657213 -330.51107 -330.51107 -2.5285589e-07 -3.7014143e-07 -9.9601504e-08 -2.8882474e-07 -330.51107 0 Loop time of 0.589808 on 1 procs for 675 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 = -330.510363671 -330.51106813 -330.51106813 Force two-norm initial, final = 0.510567 6.15054e-10 Force max component initial, final = 0.305202 4.58508e-10 Final line search alpha, max atom move = 1 4.58508e-10 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49836 | 0.49836 | 0.49836 | 0.0 | 84.49 Neigh | 0.018889 | 0.018889 | 0.018889 | 0.0 | 3.20 Comm | 0.017021 | 0.017021 | 0.017021 | 0.0 | 2.89 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.03 Modify | 0.00071383 | 0.00071383 | 0.00071383 | 0.0 | 0.12 Other | | 0.05466 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 1657213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1657213 -330.53134 -330.53134 -76.769944 -14.371458 -1.6055025 -214.33287 -330.53134 0 1657300 -330.5319 -330.5319 6.615114 5.4714079 9.7552058 4.6187282 -330.5319 0 1657400 -330.53191 -330.53191 -0.29802629 1.5499866 -0.84428302 -1.5997825 -330.53191 0 1657500 -330.53191 -330.53191 0.03469728 0.54316617 -0.30936813 -0.1297062 -330.53191 0 1657600 -330.53191 -330.53191 0.042061509 0.03751013 0.041636423 0.047037974 -330.53191 0 1657700 -330.53191 -330.53191 2.3842971e-05 -0.00090320316 -2.8270387e-05 0.0010030025 -330.53191 0 1657800 -330.53191 -330.53191 5.7633012e-05 -0.00064635898 0.00016291741 0.0006563406 -330.53191 0 1657900 -330.53191 -330.53191 2.3859943e-05 -6.5695293e-05 4.6580867e-05 9.0694254e-05 -330.53191 0 1657989 -330.53191 -330.53191 -7.5704167e-08 -8.0274774e-08 -1.1504447e-07 -3.1793255e-08 -330.53191 0 Loop time of 0.697465 on 1 procs for 776 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 = -330.531340972 -330.531912556 -330.531912556 Force two-norm initial, final = 0.278742 1.78498e-10 Force max component initial, final = 0.265412 1.42441e-10 Final line search alpha, max atom move = 1 1.42441e-10 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57341 | 0.57341 | 0.57341 | 0.0 | 82.21 Neigh | 0.039782 | 0.039782 | 0.039782 | 0.0 | 5.70 Comm | 0.02093 | 0.02093 | 0.02093 | 0.0 | 3.00 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00077128 | 0.00077128 | 0.00077128 | 0.0 | 0.11 Other | | 0.06242 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 1657989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1657989 -330.50193 -330.50193 97.595486 -225.43691 238.65638 279.56698 -330.50193 0 1658000 -330.50271 -330.50271 -135.41889 -66.075783 -163.58222 -176.59868 -330.50271 0 1658100 -330.50283 -330.50283 1.0104104 0.4256272 0.3750849 2.2305192 -330.50283 0 1658200 -330.50283 -330.50283 0.35384735 0.35746961 -0.17909501 0.88316746 -330.50283 0 1658300 -330.50283 -330.50283 0.19447209 0.25721265 -0.55569311 0.88189671 -330.50283 0 1658400 -330.50283 -330.50283 0.1776908 0.23367662 0.10242377 0.19697201 -330.50283 0 1658500 -330.50283 -330.50283 -0.0014429278 -0.0031116204 -0.0015198076 0.00030264461 -330.50283 0 1658600 -330.50283 -330.50283 -6.4970306e-07 -5.1786365e-06 4.4494998e-06 -1.2199725e-06 -330.50283 0 1658700 -330.50283 -330.50283 -5.1748814e-08 -4.523639e-09 -2.6133353e-08 -1.2458945e-07 -330.50283 0 1658750 -330.50283 -330.50283 5.3653078e-09 1.1729316e-09 3.7482574e-09 1.1174734e-08 -330.50283 0 Loop time of 0.59048 on 1 procs for 761 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.501928077 -330.502826105 -330.502826105 Force two-norm initial, final = 0.545176 4.4245e-11 Force max component initial, final = 0.346168 1.38354e-11 Final line search alpha, max atom move = 1 1.38354e-11 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49636 | 0.49636 | 0.49636 | 0.0 | 84.06 Neigh | 0.017469 | 0.017469 | 0.017469 | 0.0 | 2.96 Comm | 0.018118 | 0.018118 | 0.018118 | 0.0 | 3.07 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.03 Modify | 0.00076938 | 0.00076938 | 0.00076938 | 0.0 | 0.13 Other | | 0.05759 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 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 : 1658750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1658750 -330.46477 -330.46477 123.32502 -211.30254 228.12498 353.15261 -330.46477 0 1658800 -330.46601 -330.46601 -12.133288 -5.3630193 -3.8183259 -27.218518 -330.46601 0 1658900 -330.46605 -330.46605 -0.47735217 -1.0895492 -0.28522491 -0.057282378 -330.46605 0 1659000 -330.46605 -330.46605 0.60627712 0.20298269 0.71619465 0.89965403 -330.46605 0 1659100 -330.46605 -330.46605 0.30939114 0.75811229 0.21559865 -0.045537515 -330.46605 0 1659174 -330.46605 -330.46605 -0.0020147357 -0.0050149872 -0.0094979303 0.0084687105 -330.46605 0 Loop time of 0.381946 on 1 procs for 424 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 = -330.464774136 -330.466047229 -330.466047229 Force two-norm initial, final = 0.598701 2.20645e-05 Force max component initial, final = 0.437315 1.17603e-05 Final line search alpha, max atom move = 1 1.17603e-05 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31456 | 0.31456 | 0.31456 | 0.0 | 82.36 Neigh | 0.02319 | 0.02319 | 0.02319 | 0.0 | 6.07 Comm | 0.01132 | 0.01132 | 0.01132 | 0.0 | 2.96 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.02 Modify | 0.00042009 | 0.00042009 | 0.00042009 | 0.0 | 0.11 Other | | 0.03239 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14820 ave 14820 max 14820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14820 Ave neighs/atom = 127.759 Neighbor list builds = 64 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1659174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1659174 -330.42588 -330.42588 125.91693 -177.35459 198.47982 356.62555 -330.42588 0 1659200 -330.42706 -330.42706 57.267334 63.946719 36.826766 71.028517 -330.42706 0 1659300 -330.42712 -330.42712 -1.9161362 -1.8570212 -1.2746922 -2.6166952 -330.42712 0 1659400 -330.42712 -330.42712 0.052001257 -0.080188854 0.079901579 0.15629105 -330.42712 0 1659500 -330.42712 -330.42712 -0.0016698065 0.0054482508 -0.0062238541 -0.0042338161 -330.42712 0 1659600 -330.42712 -330.42712 -1.1144861e-06 -1.0801207e-06 -1.0490451e-06 -1.2142925e-06 -330.42712 0 1659681 -330.42712 -330.42712 1.1723499e-09 4.8878358e-09 -1.4938926e-09 1.231063e-10 -330.42712 0 Loop time of 0.423815 on 1 procs for 507 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 = -330.425882495 -330.427119741 -330.427119741 Force two-norm initial, final = 0.568307 9.5912e-12 Force max component initial, final = 0.441655 6.05528e-12 Final line search alpha, max atom move = 1 6.05528e-12 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34803 | 0.34803 | 0.34803 | 0.0 | 82.12 Neigh | 0.020162 | 0.020162 | 0.020162 | 0.0 | 4.76 Comm | 0.013486 | 0.013486 | 0.013486 | 0.0 | 3.18 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.03 Modify | 0.00050259 | 0.00050259 | 0.00050259 | 0.0 | 0.12 Other | | 0.04153 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14798 ave 14798 max 14798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14798 Ave neighs/atom = 127.569 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 : 1659681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1659681 -330.38987 -330.38987 119.13997 -116.40917 159.39724 314.43184 -330.38987 0 1659700 -330.39076 -330.39076 -29.656188 6.8447259 -74.210282 -21.603007 -330.39076 0 1659800 -330.39082 -330.39082 3.4574535 3.9174663 11.243756 -4.7888618 -330.39082 0 1659900 -330.39082 -330.39082 0.1691308 0.53827485 -0.44410729 0.41322483 -330.39082 0 1660000 -330.39082 -330.39082 0.025365916 0.024373399 0.020877078 0.03084727 -330.39082 0 1660100 -330.39082 -330.39082 0.00022025097 0.0016322809 0.0029570266 -0.0039285546 -330.39082 0 1660200 -330.39082 -330.39082 4.6266151e-07 7.7061882e-07 -1.6574988e-07 7.8311558e-07 -330.39082 0 1660300 -330.39082 -330.39082 1.9591473e-07 6.4647618e-07 -3.5460105e-07 2.9586906e-07 -330.39082 0 1660321 -330.39082 -330.39082 1.0844807e-07 1.7113142e-07 1.9228812e-07 -3.8075337e-08 -330.39082 0 Loop time of 0.720274 on 1 procs for 640 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 = -330.389872615 -330.390822154 -330.390822154 Force two-norm initial, final = 0.476055 3.26889e-10 Force max component initial, final = 0.389436 2.38158e-10 Final line search alpha, max atom move = 1 2.38158e-10 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61995 | 0.61995 | 0.61995 | 0.0 | 86.07 Neigh | 0.02075 | 0.02075 | 0.02075 | 0.0 | 2.88 Comm | 0.015558 | 0.015558 | 0.015558 | 0.0 | 2.16 Output | 0.00012445 | 0.00012445 | 0.00012445 | 0.0 | 0.02 Modify | 0.00061417 | 0.00061417 | 0.00061417 | 0.0 | 0.09 Other | | 0.06328 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1660321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1660321 -330.3606 -330.3606 106.98313 -37.289687 115.69904 242.54003 -330.3606 0 1660400 -330.36118 -330.36118 -1.0960246 0.056948211 2.5482145 -5.8932365 -330.36118 0 1660500 -330.36118 -330.36118 -0.43592461 -1.1824899 -0.32005567 0.19477173 -330.36118 0 1660600 -330.36118 -330.36118 -0.25777698 -0.49161154 -0.24356513 -0.038154272 -330.36118 0 1660700 -330.36118 -330.36118 -0.034897874 -0.20167523 0.085184997 0.011796609 -330.36118 0 1660800 -330.36118 -330.36118 -0.00059878487 -0.0059805365 0.014394341 -0.010210159 -330.36118 0 1660900 -330.36118 -330.36118 0.0001522296 0.00020038207 0.00026144418 -5.1374545e-06 -330.36118 0 1661000 -330.36118 -330.36118 -9.0896749e-05 -7.8048828e-05 -7.5440631e-05 -0.00011920079 -330.36118 0 1661100 -330.36118 -330.36118 -6.7172432e-10 -1.7825849e-08 1.5171746e-08 6.3892927e-10 -330.36118 0 1661187 -330.36118 -330.36118 -6.0561571e-09 4.7395547e-09 -1.1064239e-08 -1.1843787e-08 -330.36118 0 Loop time of 0.733001 on 1 procs for 866 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 = -330.360604252 -330.361184056 -330.361184056 Force two-norm initial, final = 0.349879 2.11458e-11 Force max component initial, final = 0.300421 1.46698e-11 Final line search alpha, max atom move = 1 1.46698e-11 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60613 | 0.60613 | 0.60613 | 0.0 | 82.69 Neigh | 0.014239 | 0.014239 | 0.014239 | 0.0 | 1.94 Comm | 0.035701 | 0.035701 | 0.035701 | 0.0 | 4.87 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00085831 | 0.00085831 | 0.00085831 | 0.0 | 0.12 Other | | 0.07592 | | | 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: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1661187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1661187 -330.34096 -330.34096 76.018204 16.297255 67.067937 144.68942 -330.34096 0 1661200 -330.34117 -330.34117 9.3391085 7.0433229 11.233583 9.7404199 -330.34117 0 1661300 -330.34119 -330.34119 -0.013928223 0.0026696368 -0.11585053 0.071396229 -330.34119 0 1661400 -330.34119 -330.34119 -0.040327567 -0.040904323 -0.043047455 -0.037030923 -330.34119 0 1661500 -330.34119 -330.34119 -5.8609869e-05 -0.0024497791 0.00017380005 0.0021001495 -330.34119 0 1661519 -330.34119 -330.34119 0.00019426081 0.0050181665 -0.011231639 0.0067962551 -330.34119 0 Loop time of 0.255821 on 1 procs for 332 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.340959075 -330.341193579 -330.341193579 Force two-norm initial, final = 0.208238 1.77869e-05 Force max component initial, final = 0.179234 1.39141e-05 Final line search alpha, max atom move = 1 1.39141e-05 Iterations, force evaluations = 332 664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21311 | 0.21311 | 0.21311 | 0.0 | 83.30 Neigh | 0.010373 | 0.010373 | 0.010373 | 0.0 | 4.05 Comm | 0.0079052 | 0.0079052 | 0.0079052 | 0.0 | 3.09 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.04 Modify | 0.00029278 | 0.00029278 | 0.00029278 | 0.0 | 0.11 Other | | 0.02404 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 30 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1661519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1661519 -330.33235 -330.33235 15.717093 9.6383512 13.069389 24.443539 -330.33235 0 1661600 -330.33237 -330.33237 1.4851708 0.64540619 4.1601769 -0.35007051 -330.33237 0 1661700 -330.33237 -330.33237 -0.0074436404 -0.053077918 0.017337669 0.013409328 -330.33237 0 1661797 -330.33237 -330.33237 0.0030445598 -0.003120434 0.0017555207 0.010498593 -330.33237 0 Loop time of 0.192552 on 1 procs for 278 steps with 116 atoms 101.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.332345984 -330.332373951 -330.332373951 Force two-norm initial, final = 0.0427215 1.83917e-05 Force max component initial, final = 0.0302814 1.30061e-05 Final line search alpha, max atom move = 1 1.30061e-05 Iterations, force evaluations = 278 556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16372 | 0.16372 | 0.16372 | 0.0 | 85.03 Neigh | 0.0051761 | 0.0051761 | 0.0051761 | 0.0 | 2.69 Comm | 0.0057108 | 0.0057108 | 0.0057108 | 0.0 | 2.97 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.02 Modify | 0.00023437 | 0.00023437 | 0.00023437 | 0.0 | 0.12 Other | | 0.01767 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14761 ave 14761 max 14761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14761 Ave neighs/atom = 127.25 Neighbor list builds = 16 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 : 1661797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1661797 -330.33504 -330.33504 -57.577925 -27.606207 -42.370977 -102.75659 -330.33504 0 1661800 -330.33505 -330.33505 53.5085 28.683394 46.569948 85.272157 -330.33505 0 1661900 -330.33512 -330.33512 -0.17213237 0.88722946 -1.5896256 0.18599902 -330.33512 0 1662000 -330.33512 -330.33512 0.015306464 -0.01569626 0.017252438 0.044363214 -330.33512 0 1662100 -330.33512 -330.33512 0.0012784777 -0.005965503 -0.0016870528 0.011487989 -330.33512 0 1662200 -330.33512 -330.33512 0.00011576979 0.00013516792 0.00018113951 3.1001934e-05 -330.33512 0 1662300 -330.33512 -330.33512 4.3912541e-09 4.9851216e-08 5.9374664e-08 -9.6052117e-08 -330.33512 0 1662330 -330.33512 -330.33512 4.9355348e-09 -1.4771198e-08 4.2555494e-09 2.5322253e-08 -330.33512 0 Loop time of 0.39423 on 1 procs for 533 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.335041349 -330.335117125 -330.335117125 Force two-norm initial, final = 0.145158 4.14833e-11 Force max component initial, final = 0.1273 3.13703e-11 Final line search alpha, max atom move = 1 3.13703e-11 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33611 | 0.33611 | 0.33611 | 0.0 | 85.26 Neigh | 0.0089483 | 0.0089483 | 0.0089483 | 0.0 | 2.27 Comm | 0.011723 | 0.011723 | 0.011723 | 0.0 | 2.97 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.03 Modify | 0.00048923 | 0.00048923 | 0.00048923 | 0.0 | 0.12 Other | | 0.03685 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 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 : 1662330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1662330 -330.34876 -330.34876 -114.6106 -32.375098 -93.762533 -217.69416 -330.34876 0 1662400 -330.34912 -330.34912 14.557823 12.685455 16.284071 14.703944 -330.34912 0 1662500 -330.34912 -330.34912 -0.29387991 0.97724564 -0.62562678 -1.2332586 -330.34912 0 1662600 -330.34912 -330.34912 -0.086766652 -0.13773146 -0.45670685 0.33413835 -330.34912 0 1662700 -330.34912 -330.34912 -0.0038216323 -0.013765564 -0.014026357 0.016327024 -330.34912 0 1662800 -330.34912 -330.34912 0.0005720644 -0.00095928207 -0.00016846611 0.0028439414 -330.34912 0 1662900 -330.34912 -330.34912 0.00028124313 0.00045391287 0.00048969515 -9.9878632e-05 -330.34912 0 1663000 -330.34912 -330.34912 -0.0006528772 -0.00044282389 -0.0009133711 -0.00060243662 -330.34912 0 1663027 -330.34912 -330.34912 3.1830691e-06 0.00010510334 0.0001511422 -0.00024669633 -330.34912 0 Loop time of 0.515635 on 1 procs for 697 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.348758273 -330.349123434 -330.349123434 Force two-norm initial, final = 0.304476 3.89368e-07 Force max component initial, final = 0.269676 3.05605e-07 Final line search alpha, max atom move = 1 3.05605e-07 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4336 | 0.4336 | 0.4336 | 0.0 | 84.09 Neigh | 0.017032 | 0.017032 | 0.017032 | 0.0 | 3.30 Comm | 0.015847 | 0.015847 | 0.015847 | 0.0 | 3.07 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.03 Modify | 0.00063944 | 0.00063944 | 0.00063944 | 0.0 | 0.12 Other | | 0.04839 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 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 : 1663027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1663027 -330.37222 -330.37222 -143.47407 19.177166 -138.59243 -311.00696 -330.37222 0 1663100 -330.37298 -330.37298 21.193779 -9.3795682 70.014379 2.9465277 -330.37298 0 1663200 -330.373 -330.373 -0.29983989 -1.2525448 0.69003634 -0.33701117 -330.373 0 1663300 -330.373 -330.373 0.20574718 1.0092166 -0.88425887 0.49228384 -330.373 0 1663400 -330.373 -330.373 -0.14762185 0.59052532 -0.26168784 -0.77170303 -330.373 0 1663500 -330.373 -330.373 2.5422322e-05 -0.0014479326 0.00048964061 0.001034559 -330.373 0 1663600 -330.373 -330.373 0.00020478623 0.00027179993 0.00023010469 0.00011245408 -330.373 0 1663700 -330.373 -330.373 -5.0587777e-07 -1.8559056e-06 2.1574979e-06 -1.8192256e-06 -330.373 0 1663787 -330.373 -330.373 2.4318791e-08 7.0474774e-08 8.9758359e-08 -8.727676e-08 -330.373 0 Loop time of 0.573619 on 1 procs for 760 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.372216313 -330.372996646 -330.372996646 Force two-norm initial, final = 0.434471 1.95611e-10 Force max component initial, final = 0.385231 1.11169e-10 Final line search alpha, max atom move = 1 1.11169e-10 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48235 | 0.48235 | 0.48235 | 0.0 | 84.09 Neigh | 0.019511 | 0.019511 | 0.019511 | 0.0 | 3.40 Comm | 0.017356 | 0.017356 | 0.017356 | 0.0 | 3.03 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.0007031 | 0.0007031 | 0.0007031 | 0.0 | 0.12 Other | | 0.05357 | | | 9.34 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: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 1663787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1663787 -330.40285 -330.40285 -157.67698 90.190667 -178.64225 -384.57937 -330.40285 0 1663800 -330.40385 -330.40385 63.967301 31.964625 72.329235 87.608042 -330.40385 0 1663900 -330.40408 -330.40408 0.40395453 -0.06911677 0.94339247 0.3375879 -330.40408 0 1664000 -330.40408 -330.40408 -0.082623365 -0.58930689 -0.078126325 0.41956312 -330.40408 0 1664100 -330.40408 -330.40408 0.23011559 0.21245814 0.31295162 0.16493701 -330.40408 0 1664200 -330.40408 -330.40408 0.038007757 -0.24001449 0.20407716 0.1499606 -330.40408 0 1664246 -330.40408 -330.40408 0.00051652658 -0.0033917602 -0.0015973506 0.0065386906 -330.40408 0 Loop time of 0.357277 on 1 procs for 459 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.402847262 -330.404082432 -330.404082432 Force two-norm initial, final = 0.55128 9.79237e-06 Force max component initial, final = 0.476303 8.09904e-06 Final line search alpha, max atom move = 1 8.09904e-06 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29437 | 0.29437 | 0.29437 | 0.0 | 82.39 Neigh | 0.018805 | 0.018805 | 0.018805 | 0.0 | 5.26 Comm | 0.011079 | 0.011079 | 0.011079 | 0.0 | 3.10 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.03 Modify | 0.00041699 | 0.00041699 | 0.00041699 | 0.0 | 0.12 Other | | 0.0325 | | | 9.10 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: 14773 ave 14773 max 14773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14773 Ave neighs/atom = 127.353 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 : 1664246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1664246 -330.43728 -330.43728 -169.10211 142.22123 -215.06304 -434.46451 -330.43728 0 1664300 -330.43884 -330.43884 3.7997784 7.5682863 3.3224268 0.50862194 -330.43884 0 1664400 -330.43891 -330.43891 0.81779436 2.8402091 1.7010617 -2.0878878 -330.43891 0 1664500 -330.43891 -330.43891 0.040240612 0.23033369 0.39051307 -0.50012492 -330.43891 0 1664600 -330.43891 -330.43891 -0.99472625 -0.8496691 -1.013816 -1.1206936 -330.43891 0 1664700 -330.43891 -330.43891 0.00062516854 0.0020753422 0.0016057616 -0.0018055982 -330.43891 0 1664708 -330.43891 -330.43891 -0.0038843571 -0.0058779698 -0.002150017 -0.0036250845 -330.43891 0 Loop time of 0.351856 on 1 procs for 462 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 = -330.437284279 -330.438914558 -330.438914558 Force two-norm initial, final = 0.640891 8.96412e-06 Force max component initial, final = 0.538013 7.27595e-06 Final line search alpha, max atom move = 1 7.27595e-06 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28131 | 0.28131 | 0.28131 | 0.0 | 79.95 Neigh | 0.029453 | 0.029453 | 0.029453 | 0.0 | 8.37 Comm | 0.011061 | 0.011061 | 0.011061 | 0.0 | 3.14 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.03 Modify | 0.00038266 | 0.00038266 | 0.00038266 | 0.0 | 0.11 Other | | 0.02955 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14788 ave 14788 max 14788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14788 Ave neighs/atom = 127.483 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 : 1664708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1664708 -330.47143 -330.47143 -169.12411 174.47063 -244.21437 -437.62861 -330.47143 0 1664800 -330.47315 -330.47315 0.89241259 3.9800103 -2.8146124 1.5118398 -330.47315 0 1664900 -330.47317 -330.47317 1.7407548 1.3666271 1.7890599 2.0665775 -330.47317 0 1665000 -330.47317 -330.47317 -0.0056185632 -0.040901918 -0.0047197314 0.02876596 -330.47317 0 1665100 -330.47317 -330.47317 -0.00010865581 0.0022232541 -0.0015421604 -0.0010070611 -330.47317 0 1665146 -330.47317 -330.47317 -0.00011847518 0.0026365715 0.0053725513 -0.0083645484 -330.47317 0 Loop time of 0.791058 on 1 procs for 438 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 = -330.471430776 -330.473169408 -330.473169408 Force two-norm initial, final = 0.671449 1.30912e-05 Force max component initial, final = 0.54185 1.03583e-05 Final line search alpha, max atom move = 1 1.03583e-05 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67303 | 0.67303 | 0.67303 | 0.0 | 85.08 Neigh | 0.053181 | 0.053181 | 0.053181 | 0.0 | 6.72 Comm | 0.028402 | 0.028402 | 0.028402 | 0.0 | 3.59 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.01 Modify | 0.00044394 | 0.00044394 | 0.00044394 | 0.0 | 0.06 Other | | 0.03592 | | | 4.54 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: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 1665146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1665146 -330.49975 -330.49975 -139.5896 200.12988 -258.8801 -360.01858 -330.49975 0 1665200 -330.50099 -330.50099 -1.8314191 -9.2653776 3.1305875 0.64053283 -330.50099 0 1665300 -330.50105 -330.50105 0.23486988 0.91668612 1.7484988 -1.9605753 -330.50105 0 1665400 -330.50106 -330.50106 0.096399552 -0.27188524 0.35766848 0.20341541 -330.50106 0 1665500 -330.50106 -330.50106 -0.016664616 -0.014835131 -0.017428304 -0.017730413 -330.50106 0 1665600 -330.50106 -330.50106 -0.0036919965 0.023817243 -0.044468941 0.0095757085 -330.50106 0 1665700 -330.50106 -330.50106 -2.1756739e-06 3.5927866e-05 5.4030295e-05 -9.6485184e-05 -330.50106 0 1665800 -330.50106 -330.50106 -8.400322e-07 -1.1429044e-05 6.904955e-06 2.0039924e-06 -330.50106 0 1665900 -330.50106 -330.50106 -1.6604568e-06 -2.5142452e-06 -1.4547336e-06 -1.0123915e-06 -330.50106 0 1666000 -330.50106 -330.50106 1.0345779e-08 1.1494045e-08 9.4866644e-09 1.0056629e-08 -330.50106 0 1666058 -330.50106 -330.50106 -2.5346657e-08 -3.4955578e-08 -4.3167071e-08 2.0826784e-09 -330.50106 0 Loop time of 0.986203 on 1 procs for 912 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 = -330.499754623 -330.501056012 -330.501056012 Force two-norm initial, final = 0.613018 6.89748e-11 Force max component initial, final = 0.445688 5.34437e-11 Final line search alpha, max atom move = 1 5.34437e-11 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81357 | 0.81357 | 0.81357 | 0.0 | 82.50 Neigh | 0.034161 | 0.034161 | 0.034161 | 0.0 | 3.46 Comm | 0.046836 | 0.046836 | 0.046836 | 0.0 | 4.75 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.02 Modify | 0.00097108 | 0.00097108 | 0.00097108 | 0.0 | 0.10 Other | | 0.09047 | | | 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: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 1666058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1666058 -330.51504 -330.51504 -70.297174 224.18178 -252.70717 -182.36614 -330.51504 0 1666100 -330.51547 -330.51547 17.066727 11.965818 15.748606 23.485756 -330.51547 0 1666200 -330.51552 -330.51552 -1.0827472 3.5226064 -8.1161793 1.3453312 -330.51552 0 1666300 -330.51552 -330.51552 -0.59098755 -0.82652881 -0.43234647 -0.51408738 -330.51552 0 1666400 -330.51552 -330.51552 -0.24163242 -0.12618771 -0.40414653 -0.19456303 -330.51552 0 1666500 -330.51552 -330.51552 -0.019069385 -0.0054332783 -0.042210721 -0.0095641544 -330.51552 0 1666600 -330.51552 -330.51552 -0.10092348 -0.1561357 -0.046588641 -0.10004609 -330.51552 0 1666700 -330.51552 -330.51552 -0.0011606337 0.00045176619 -0.0022747122 -0.0016589551 -330.51552 0 1666796 -330.51552 -330.51552 -0.0058779258 -0.008193469 -0.0086780974 -0.00076221109 -330.51552 0 Loop time of 0.860611 on 1 procs for 738 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 = -330.515037829 -330.515518912 -330.515518912 Force two-norm initial, final = 0.479261 1.48167e-05 Force max component initial, final = 0.312799 1.0744e-05 Final line search alpha, max atom move = 1 1.0744e-05 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7238 | 0.7238 | 0.7238 | 0.0 | 84.10 Neigh | 0.02828 | 0.02828 | 0.02828 | 0.0 | 3.29 Comm | 0.036062 | 0.036062 | 0.036062 | 0.0 | 4.19 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.02 Modify | 0.00079894 | 0.00079894 | 0.00079894 | 0.0 | 0.09 Other | | 0.07152 | | | 8.31 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: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 1666796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1666796 -330.51005 -330.51005 22.304111 239.45555 -232.13829 59.595074 -330.51005 0 1666800 -330.51016 -330.51016 87.39923 35.78954 112.2188 114.18935 -330.51016 0 1666900 -330.51023 -330.51023 2.0212589 2.9018096 2.6724797 0.48948735 -330.51023 0 1667000 -330.51024 -330.51024 0.40575038 0.75892214 -0.11144196 0.56977096 -330.51024 0 1667100 -330.51024 -330.51024 -0.0073613545 0.029278376 -0.0037841576 -0.047578282 -330.51024 0 1667200 -330.51024 -330.51024 -0.0012527405 0.0011990299 -0.0044382138 -0.00051903768 -330.51024 0 1667300 -330.51024 -330.51024 7.3945449e-07 3.607239e-06 -1.6685138e-05 1.5296262e-05 -330.51024 0 1667400 -330.51024 -330.51024 1.9105869e-08 2.3212793e-07 -2.1518902e-07 4.0378696e-08 -330.51024 0 1667406 -330.51024 -330.51024 -9.0215195e-09 -1.5559514e-08 -7.5620871e-09 -3.9429575e-09 -330.51024 0 Loop time of 0.494927 on 1 procs for 610 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.510049154 -330.510235273 -330.510235273 Force two-norm initial, final = 0.420404 3.42941e-11 Force max component initial, final = 0.296375 1.92525e-11 Final line search alpha, max atom move = 1 1.92525e-11 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42231 | 0.42231 | 0.42231 | 0.0 | 85.33 Neigh | 0.0083704 | 0.0083704 | 0.0083704 | 0.0 | 1.69 Comm | 0.01475 | 0.01475 | 0.01475 | 0.0 | 2.98 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00065446 | 0.00065446 | 0.00065446 | 0.0 | 0.13 Other | | 0.04872 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 1667406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1667406 -330.4785 -330.4785 188.743 295.99907 -204.4728 474.70273 -330.4785 0 1667500 -330.48056 -330.48056 6.7287137 12.038277 10.187259 -2.0393946 -330.48056 0 1667600 -330.48057 -330.48057 -0.30149442 -0.16971246 0.134918 -0.86968881 -330.48057 0 1667700 -330.48057 -330.48057 0.0026947373 -0.046950579 0.078234193 -0.023199403 -330.48057 0 1667800 -330.48057 -330.48057 -0.0084515546 0.1112696 -0.058861789 -0.077762475 -330.48057 0 1667900 -330.48057 -330.48057 4.5320655e-05 0.00017767847 -0.00057303026 0.00053131376 -330.48057 0 1668000 -330.48057 -330.48057 4.6039146e-06 5.1294698e-06 3.7754093e-06 4.9068648e-06 -330.48057 0 1668100 -330.48057 -330.48057 3.2292822e-08 1.2692949e-09 -6.7103768e-08 1.6271294e-07 -330.48057 0 1668152 -330.48057 -330.48057 4.7154089e-09 4.4072999e-09 2.4750704e-09 7.2638566e-09 -330.48057 0 Loop time of 0.630134 on 1 procs for 746 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.478501988 -330.480573881 -330.480573881 Force two-norm initial, final = 0.756039 1.31123e-11 Force max component initial, final = 0.587554 8.98924e-12 Final line search alpha, max atom move = 1 8.98924e-12 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5221 | 0.5221 | 0.5221 | 0.0 | 82.86 Neigh | 0.026618 | 0.026618 | 0.026618 | 0.0 | 4.22 Comm | 0.019555 | 0.019555 | 0.019555 | 0.0 | 3.10 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00080562 | 0.00080562 | 0.00080562 | 0.0 | 0.13 Other | | 0.06092 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 Neighbor list builds = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1668152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1668152 -330.41693 -330.41693 396.95075 349.92642 -164.81353 1005.7393 -330.41693 0 1668200 -330.42406 -330.42406 -5.54183 -2.5841806 -4.9385474 -9.1027619 -330.42406 0 1668300 -330.42437 -330.42437 1.7949706 8.2651718 -2.0792279 -0.80103217 -330.42437 0 1668400 -330.42437 -330.42437 1.395675 2.7797777 -0.50119904 1.9084462 -330.42437 0 1668500 -330.42437 -330.42437 1.1813137 -0.24346269 2.2917579 1.4956458 -330.42437 0 1668600 -330.42437 -330.42437 -0.0161543 -0.0084172525 0.047661034 -0.087706681 -330.42437 0 1668700 -330.42437 -330.42437 0.0031266606 0.0033364453 0.0023865711 0.0036569653 -330.42437 0 1668712 -330.42437 -330.42437 -0.00055249512 -0.0053329318 0.0016727756 0.0020026708 -330.42437 0 Loop time of 0.4743 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 = -330.416929058 -330.424368595 -330.424368595 Force two-norm initial, final = 1.37848 7.40298e-06 Force max component initial, final = 1.24502 6.60325e-06 Final line search alpha, max atom move = 1 6.60325e-06 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38345 | 0.38345 | 0.38345 | 0.0 | 80.85 Neigh | 0.031027 | 0.031027 | 0.031027 | 0.0 | 6.54 Comm | 0.015034 | 0.015034 | 0.015034 | 0.0 | 3.17 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00065708 | 0.00065708 | 0.00065708 | 0.0 | 0.14 Other | | 0.04402 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 Neighbor list builds = 83 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1668712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1668712 -330.33431 -330.33431 496.34493 297.91074 -118.37817 1309.5022 -330.33431 0 1668800 -330.34604 -330.34604 9.7988937 -4.4482426 9.3621212 24.482803 -330.34604 0 1668900 -330.34607 -330.34607 -0.0084950424 -0.18912353 -1.0175688 1.1812072 -330.34607 0 1669000 -330.34607 -330.34607 -0.73765006 -0.49593777 -1.0386985 -0.67831388 -330.34607 0 1669100 -330.34607 -330.34607 0.018407088 -0.11086167 -0.069213735 0.23529667 -330.34607 0 1669200 -330.34607 -330.34607 0.019690216 0.033516547 0.010443578 0.015110523 -330.34607 0 1669300 -330.34607 -330.34607 -0.0054832765 -0.0097360941 -0.0029507742 -0.0037629613 -330.34607 0 1669400 -330.34607 -330.34607 0.0014080573 0.0052789469 -0.00028265784 -0.00077211726 -330.34607 0 1669500 -330.34607 -330.34607 2.3282035e-05 2.3466045e-05 2.4376407e-05 2.2003653e-05 -330.34607 0 1669600 -330.34607 -330.34607 7.022337e-08 9.7049953e-08 5.774554e-08 5.5874617e-08 -330.34607 0 1669700 -330.34607 -330.34607 1.8733654e-09 2.7396473e-09 1.6536677e-09 1.2267812e-09 -330.34607 0 1669711 -330.34607 -330.34607 -3.3563654e-09 -3.380484e-09 -3.1604782e-09 -3.5281339e-09 -330.34607 0 Loop time of 0.850179 on 1 procs for 999 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 = -330.334314863 -330.346074329 -330.346074329 Force two-norm initial, final = 1.73011 8.95575e-12 Force max component initial, final = 1.62151 4.36727e-12 Final line search alpha, max atom move = 1 4.36727e-12 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70752 | 0.70752 | 0.70752 | 0.0 | 83.22 Neigh | 0.033907 | 0.033907 | 0.033907 | 0.0 | 3.99 Comm | 0.025834 | 0.025834 | 0.025834 | 0.0 | 3.04 Output | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 0.02 Modify | 0.0010612 | 0.0010612 | 0.0010612 | 0.0 | 0.12 Other | | 0.08166 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14783 ave 14783 max 14783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14783 Ave neighs/atom = 127.44 Neighbor list builds = 85 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1669711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1669711 -330.23956 -330.23956 529.68997 212.21474 -73.099562 1449.9547 -330.23956 0 1669800 -330.25337 -330.25337 -8.8844562 13.6413 -4.0569372 -36.237731 -330.25337 0 1669900 -330.25345 -330.25345 -8.8746418 -12.909733 -6.5130585 -7.2011336 -330.25345 0 1670000 -330.25345 -330.25345 0.046051504 0.16660581 0.094475788 -0.12292709 -330.25345 0 1670100 -330.25345 -330.25345 6.5250767e-05 -0.00080005815 -0.00050884408 0.0015046545 -330.25345 0 1670200 -330.25345 -330.25345 0.00010822153 0.00055494434 -9.7350448e-05 -0.0001329293 -330.25345 0 1670300 -330.25345 -330.25345 -5.0979477e-08 -3.0005326e-08 -2.6871982e-08 -9.6061122e-08 -330.25345 0 1670374 -330.25345 -330.25345 -7.9226601e-09 -1.3070164e-08 -6.5869052e-09 -4.1109108e-09 -330.25345 0 Loop time of 0.621441 on 1 procs for 663 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.239556543 -330.253446178 -330.253446178 Force two-norm initial, final = 1.8861 2.40958e-11 Force max component initial, final = 1.79604 1.6199e-11 Final line search alpha, max atom move = 1 1.6199e-11 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49091 | 0.49091 | 0.49091 | 0.0 | 78.99 Neigh | 0.051016 | 0.051016 | 0.051016 | 0.0 | 8.21 Comm | 0.020487 | 0.020487 | 0.020487 | 0.0 | 3.30 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.00069642 | 0.00069642 | 0.00069642 | 0.0 | 0.11 Other | | 0.05821 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14756 ave 14756 max 14756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14756 Ave neighs/atom = 127.207 Neighbor list builds = 116 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 : 1670374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1670374 -330.13995 -330.13995 537.4256 140.88781 -30.145324 1501.5343 -330.13995 0 1670400 -330.15357 -330.15357 -112.39702 -273.92754 -150.69899 87.435465 -330.15357 0 1670500 -330.15435 -330.15435 6.0779307 8.7213873 2.6889494 6.8234554 -330.15435 0 1670600 -330.15436 -330.15436 -0.47609492 -0.59726078 -0.037286871 -0.79373712 -330.15436 0 1670700 -330.15436 -330.15436 -0.65100427 -1.0837268 -0.65609093 -0.21319509 -330.15436 0 1670800 -330.15436 -330.15436 -1.1087737 -0.59513811 -1.3155969 -1.4155861 -330.15436 0 1670900 -330.15436 -330.15436 0.20061737 0.44926598 0.41506165 -0.26247552 -330.15436 0 1671000 -330.15436 -330.15436 -0.1180505 -0.32340367 -0.081792313 0.051044489 -330.15436 0 1671100 -330.15436 -330.15436 -0.12560943 -0.1276063 -0.12346697 -0.125755 -330.15436 0 1671200 -330.15436 -330.15436 -0.00076806223 -0.0031876532 -0.0020374519 0.0029209184 -330.15436 0 1671206 -330.15436 -330.15436 -0.00017079308 -0.00020854951 -0.00019161704 -0.00011221268 -330.15436 0 Loop time of 0.716658 on 1 procs for 832 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.139946718 -330.154360361 -330.154360361 Force two-norm initial, final = 1.93997 6.18134e-07 Force max component initial, final = 1.86061 2.58584e-07 Final line search alpha, max atom move = 1 2.58584e-07 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5932 | 0.5932 | 0.5932 | 0.0 | 82.77 Neigh | 0.031673 | 0.031673 | 0.031673 | 0.0 | 4.42 Comm | 0.021984 | 0.021984 | 0.021984 | 0.0 | 3.07 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.03 Modify | 0.00090337 | 0.00090337 | 0.00090337 | 0.0 | 0.13 Other | | 0.06872 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 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 : 1671206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1671206 -330.04208 -330.04208 531.90967 95.364538 6.7627641 1493.6017 -330.04208 0 1671300 -330.0558 -330.0558 22.533033 19.563408 16.662125 31.373566 -330.0558 0 1671400 -330.05585 -330.05585 -4.2803965 -2.9541173 -5.0412561 -4.8458159 -330.05585 0 1671500 -330.05585 -330.05585 0.21047704 0.85179631 0.54530829 -0.76567348 -330.05585 0 1671600 -330.05585 -330.05585 1.1107728 1.1627722 1.4614164 0.7081298 -330.05585 0 1671700 -330.05585 -330.05585 -0.21026594 -0.32169314 -0.27805271 -0.031051974 -330.05585 0 1671800 -330.05585 -330.05585 0.092758849 0.12155973 0.1000512 0.056665619 -330.05585 0 1671900 -330.05585 -330.05585 0.062038086 0.099758025 -0.20133012 0.28768635 -330.05585 0 1672000 -330.05585 -330.05585 0.00038833131 -0.0066253534 0.0058413996 0.0019489477 -330.05585 0 1672100 -330.05585 -330.05585 0.00026414092 0.00042212604 0.00032489458 4.5402134e-05 -330.05585 0 1672200 -330.05585 -330.05585 2.9842422e-07 -3.3162944e-07 9.5939442e-07 2.6750768e-07 -330.05585 0 1672300 -330.05585 -330.05585 1.1628033e-06 1.0747351e-06 1.1617862e-06 1.2518885e-06 -330.05585 0 1672323 -330.05585 -330.05585 -1.5022904e-07 -4.4964242e-08 -1.2660239e-07 -2.7912047e-07 -330.05585 0 Loop time of 0.974665 on 1 procs for 1117 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.042076112 -330.055852559 -330.055852559 Force two-norm initial, final = 1.92413 3.86947e-10 Force max component initial, final = 1.8515 3.45922e-10 Final line search alpha, max atom move = 1 3.45922e-10 Iterations, force evaluations = 1117 2234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80397 | 0.80397 | 0.80397 | 0.0 | 82.49 Neigh | 0.044203 | 0.044203 | 0.044203 | 0.0 | 4.54 Comm | 0.030278 | 0.030278 | 0.030278 | 0.0 | 3.11 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.02 Modify | 0.0011809 | 0.0011809 | 0.0011809 | 0.0 | 0.12 Other | | 0.0948 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14716 Ave neighs/atom = 126.862 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 : 1672323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1672323 -329.95094 -329.95094 506.87625 60.449168 29.874042 1430.3055 -329.95094 0 1672400 -329.96312 -329.96312 -7.6725102 -29.304925 -1.3798915 7.6672858 -329.96312 0 1672500 -329.96316 -329.96316 -2.8230437 -1.0439183 -5.0919874 -2.3332254 -329.96316 0 1672600 -329.96316 -329.96316 0.74183533 1.1114176 -0.099735964 1.2138243 -329.96316 0 1672700 -329.96316 -329.96316 0.31855997 0.49338499 0.42782993 0.03446499 -329.96316 0 1672800 -329.96316 -329.96316 0.020113289 0.031921659 0.0012370183 0.027181188 -329.96316 0 1672900 -329.96316 -329.96316 7.8500903e-05 0.00061122368 0.00010629858 -0.00048201955 -329.96316 0 1673000 -329.96316 -329.96316 1.3531423e-06 1.283561e-06 1.9084185e-06 8.6744737e-07 -329.96316 0 1673100 -329.96316 -329.96316 2.3660671e-07 -5.6275913e-08 5.9519928e-07 1.7089676e-07 -329.96316 0 1673127 -329.96316 -329.96316 5.5797351e-09 1.022612e-08 2.6961123e-10 6.2434737e-09 -329.96316 0 Loop time of 0.66798 on 1 procs for 804 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.950937393 -329.963161143 -329.963161143 Force two-norm initial, final = 1.83977 1.64223e-11 Force max component initial, final = 1.77375 1.26891e-11 Final line search alpha, max atom move = 1 1.26891e-11 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55411 | 0.55411 | 0.55411 | 0.0 | 82.95 Neigh | 0.028392 | 0.028392 | 0.028392 | 0.0 | 4.25 Comm | 0.020921 | 0.020921 | 0.020921 | 0.0 | 3.13 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.02 Modify | 0.00083637 | 0.00083637 | 0.00083637 | 0.0 | 0.13 Other | | 0.06356 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 73 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1673127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1673127 -329.86902 -329.86902 458.04697 20.290749 36.715167 1317.135 -329.86902 0 1673200 -329.87897 -329.87897 -2.2927889 4.5995562 -1.4591129 -10.01881 -329.87897 0 1673300 -329.8791 -329.8791 -1.4495359 -2.3567776 7.7961771 -9.7880074 -329.8791 0 1673400 -329.8791 -329.8791 -0.35978152 -1.1380649 0.5377512 -0.47903086 -329.8791 0 1673500 -329.87911 -329.87911 0.51640538 0.61427148 0.27352911 0.66141556 -329.87911 0 1673600 -329.87911 -329.87911 0.0034471388 0.0053608516 0.0054087138 -0.00042814907 -329.87911 0 1673700 -329.87911 -329.87911 0.0024162354 0.0036184128 0.0017042261 0.0019260672 -329.87911 0 1673800 -329.87911 -329.87911 1.9541026e-05 2.2722108e-05 1.8204701e-05 1.769627e-05 -329.87911 0 1673840 -329.87911 -329.87911 4.4704348e-07 8.0132638e-06 9.275431e-06 -1.5947564e-05 -329.87911 0 Loop time of 0.654964 on 1 procs for 713 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.869015448 -329.879105367 -329.879105367 Force two-norm initial, final = 1.69236 2.50484e-08 Force max component initial, final = 1.63405 1.97818e-08 Final line search alpha, max atom move = 1 1.97818e-08 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5165 | 0.5165 | 0.5165 | 0.0 | 78.86 Neigh | 0.054645 | 0.054645 | 0.054645 | 0.0 | 8.34 Comm | 0.02148 | 0.02148 | 0.02148 | 0.0 | 3.28 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00074124 | 0.00074124 | 0.00074124 | 0.0 | 0.11 Other | | 0.06146 | | | 9.38 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: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 124 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 : 1673840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1673840 -329.79676 -329.79676 394.85767 -21.000948 34.573222 1171.0007 -329.79676 0 1673900 -329.80444 -329.80444 -8.1054006 -24.505135 -3.5621821 3.7511153 -329.80444 0 1674000 -329.80458 -329.80458 -2.9978951 -1.4724217 -4.5732124 -2.9480512 -329.80458 0 1674100 -329.80458 -329.80458 -1.2179088 -0.58796155 -1.3785813 -1.6871834 -329.80458 0 1674200 -329.80458 -329.80458 0.044785117 -0.027373725 -0.16745056 0.32917964 -329.80458 0 1674300 -329.80458 -329.80458 0.11350775 -0.12612084 0.30586286 0.16078122 -329.80458 0 1674304 -329.80458 -329.80458 -0.094481667 -0.089846615 -0.033203804 -0.16039458 -329.80458 0 Loop time of 0.38594 on 1 procs for 464 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.796757864 -329.8045803 -329.8045803 Force two-norm initial, final = 1.50416 0.000238207 Force max component initial, final = 1.45329 0.000199034 Final line search alpha, max atom move = 1 0.000199034 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31191 | 0.31191 | 0.31191 | 0.0 | 80.82 Neigh | 0.025703 | 0.025703 | 0.025703 | 0.0 | 6.66 Comm | 0.01217 | 0.01217 | 0.01217 | 0.0 | 3.15 Output | 9.5606e-05 | 9.5606e-05 | 9.5606e-05 | 0.0 | 0.02 Modify | 0.00048208 | 0.00048208 | 0.00048208 | 0.0 | 0.12 Other | | 0.03558 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 69 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1674304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1674304 -329.73394 -329.73394 330.55942 -49.596739 32.118542 1009.1565 -329.73394 0 1674400 -329.73965 -329.73965 -5.1422075 -9.3974526 -5.9637264 -0.065443578 -329.73965 0 1674500 -329.73969 -329.73969 0.012121653 0.56598712 1.2500059 -1.7796281 -329.73969 0 1674587 -329.73969 -329.73969 0.027181387 0.051914612 0.051472303 -0.021842754 -329.73969 0 Loop time of 0.278943 on 1 procs for 283 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.733942281 -329.739686791 -329.739686791 Force two-norm initial, final = 1.29733 0.00011966 Force max component initial, final = 1.25283 6.44773e-05 Final line search alpha, max atom move = 1 6.44773e-05 Iterations, force evaluations = 283 566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20866 | 0.20866 | 0.20866 | 0.0 | 74.80 Neigh | 0.035214 | 0.035214 | 0.035214 | 0.0 | 12.62 Comm | 0.0095341 | 0.0095341 | 0.0095341 | 0.0 | 3.42 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.02 Modify | 0.00038695 | 0.00038695 | 0.00038695 | 0.0 | 0.14 Other | | 0.0251 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14698 ave 14698 max 14698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14698 Ave neighs/atom = 126.707 Neighbor list builds = 89 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1674587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1674587 -329.68051 -329.68051 271.19232 -59.60755 31.595162 841.58934 -329.68051 0 1674600 -329.68404 -329.68404 -12.483006 -9.409412 -33.732061 5.6924555 -329.68404 0 1674700 -329.68447 -329.68447 0.99018822 -0.0015650726 1.6304184 1.3417114 -329.68447 0 1674800 -329.68449 -329.68449 1.1983084 0.7158811 0.70299915 2.176045 -329.68449 0 1674900 -329.68449 -329.68449 0.94575054 0.58574447 0.64808111 1.603426 -329.68449 0 1675000 -329.68449 -329.68449 -0.087617405 -0.18125913 -0.074531418 -0.0070616694 -329.68449 0 1675100 -329.68449 -329.68449 -0.00067500294 -0.010253115 -0.00040960299 0.0086377089 -329.68449 0 1675200 -329.68449 -329.68449 -0.00036377049 -0.00041396739 -0.00030216206 -0.00037518201 -329.68449 0 1675300 -329.68449 -329.68449 3.1824437e-07 -7.7952973e-06 -8.1244936e-06 1.6874524e-05 -329.68449 0 1675391 -329.68449 -329.68449 1.5276352e-08 -1.1496782e-08 7.7042077e-10 5.6555417e-08 -329.68449 0 Loop time of 0.680646 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 = -329.680506131 -329.684487071 -329.684487071 Force two-norm initial, final = 1.08329 7.28594e-11 Force max component initial, final = 1.04509 7.02246e-11 Final line search alpha, max atom move = 1 7.02246e-11 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5584 | 0.5584 | 0.5584 | 0.0 | 82.04 Neigh | 0.03443 | 0.03443 | 0.03443 | 0.0 | 5.06 Comm | 0.021333 | 0.021333 | 0.021333 | 0.0 | 3.13 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.03 Modify | 0.00085425 | 0.00085425 | 0.00085425 | 0.0 | 0.13 Other | | 0.06544 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 Neighbor list builds = 93 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1675391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1675391 -329.63666 -329.63666 216.52189 -52.571229 30.132521 672.00436 -329.63666 0 1675400 -329.63849 -329.63849 -178.21203 -376.68797 -15.259079 -142.68903 -329.63849 0 1675500 -329.63921 -329.63921 -0.5447208 -0.5789525 -0.85547448 -0.19973543 -329.63921 0 1675600 -329.63921 -329.63921 0.19200944 0.13555041 0.28195733 0.15852058 -329.63921 0 1675700 -329.63921 -329.63921 0.16422848 0.31406988 -0.12169231 0.30030787 -329.63921 0 1675800 -329.63921 -329.63921 -0.079325593 -0.041191978 -0.14223075 -0.054554051 -329.63921 0 1675900 -329.63921 -329.63921 -0.00058158893 -0.0008434137 -0.0008187194 -8.2633698e-05 -329.63921 0 1676000 -329.63921 -329.63921 -0.00018764913 -0.00014278113 -0.00048560308 6.5436826e-05 -329.63921 0 1676075 -329.63921 -329.63921 1.2499312e-06 2.4725768e-07 1.0567186e-06 2.4458174e-06 -329.63921 0 Loop time of 0.587144 on 1 procs for 684 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.636663238 -329.639209349 -329.639209349 Force two-norm initial, final = 0.865675 4.77352e-09 Force max component initial, final = 0.834687 3.03774e-09 Final line search alpha, max atom move = 1 3.03774e-09 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48415 | 0.48415 | 0.48415 | 0.0 | 82.46 Neigh | 0.026068 | 0.026068 | 0.026068 | 0.0 | 4.44 Comm | 0.018427 | 0.018427 | 0.018427 | 0.0 | 3.14 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00073791 | 0.00073791 | 0.00073791 | 0.0 | 0.13 Other | | 0.05762 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14669 ave 14669 max 14669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14669 Ave neighs/atom = 126.457 Neighbor list builds = 61 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 : 1676075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1676075 -329.60287 -329.60287 166.85933 -28.804942 25.683181 503.69974 -329.60287 0 1676100 -329.60421 -329.60421 -3.2438006 -47.770977 -21.626162 59.665738 -329.60421 0 1676200 -329.60431 -329.60431 0.80325568 0.99424006 0.54572751 0.86979947 -329.60431 0 1676300 -329.60432 -329.60432 0.13497313 0.27444231 -0.10917127 0.23964834 -329.60432 0 1676400 -329.60432 -329.60432 0.049319503 0.04049585 0.077461009 0.030001651 -329.60432 0 1676500 -329.60432 -329.60432 0.0027645479 0.0025899855 -0.011702459 0.017406117 -329.60432 0 1676600 -329.60432 -329.60432 9.4207328e-05 0.00023782482 -0.00024637 0.00029116717 -329.60432 0 1676700 -329.60432 -329.60432 1.256073e-06 9.796615e-07 3.3883957e-06 -5.9983837e-07 -329.60432 0 1676797 -329.60432 -329.60432 -6.1152444e-10 -9.786703e-09 1.1578655e-08 -3.626525e-09 -329.60432 0 Loop time of 0.627198 on 1 procs for 722 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.602869195 -329.604316545 -329.604316545 Force two-norm initial, final = 0.648273 4.63337e-11 Force max component initial, final = 0.625756 1.43862e-11 Final line search alpha, max atom move = 1 1.43862e-11 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51087 | 0.51087 | 0.51087 | 0.0 | 81.45 Neigh | 0.03465 | 0.03465 | 0.03465 | 0.0 | 5.52 Comm | 0.019945 | 0.019945 | 0.019945 | 0.0 | 3.18 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00074649 | 0.00074649 | 0.00074649 | 0.0 | 0.12 Other | | 0.06085 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14663 ave 14663 max 14663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14663 Ave neighs/atom = 126.405 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 : 1676797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1676797 -329.57991 -329.57991 119.03626 2.2821627 18.217074 336.60954 -329.57991 0 1676800 -329.58 -329.58 140.36547 114.73607 108.30411 198.05623 -329.58 0 1676900 -329.58057 -329.58057 -2.0644234 2.7674257 -6.9141829 -2.0465131 -329.58057 0 1677000 -329.58057 -329.58057 -1.2879205 -2.3745963 0.96898988 -2.4581553 -329.58057 0 1677069 -329.58057 -329.58057 0.052439866 -0.0092231349 0.12109316 0.045449573 -329.58057 0 Loop time of 0.247197 on 1 procs for 272 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.579908497 -329.580570989 -329.580570989 Force two-norm initial, final = 0.432831 0.000180799 Force max component initial, final = 0.418239 0.000150474 Final line search alpha, max atom move = 1 0.000150474 Iterations, force evaluations = 272 544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19021 | 0.19021 | 0.19021 | 0.0 | 76.94 Neigh | 0.02547 | 0.02547 | 0.02547 | 0.0 | 10.30 Comm | 0.008461 | 0.008461 | 0.008461 | 0.0 | 3.42 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.03 Modify | 0.00030112 | 0.00030112 | 0.00030112 | 0.0 | 0.12 Other | | 0.02269 | | | 9.18 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: 14667 ave 14667 max 14667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14667 Ave neighs/atom = 126.44 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 : 1677069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1677069 -329.56865 -329.56865 63.312506 15.490127 8.8966773 165.55071 -329.56865 0 1677100 -329.56881 -329.56881 1.5006891 0.43345691 -1.3634618 5.4320721 -329.56881 0 1677200 -329.56882 -329.56882 0.1123203 0.097278342 -0.27334259 0.51302514 -329.56882 0 1677300 -329.56882 -329.56882 -0.56100261 -1.5397118 0.092727494 -0.23602351 -329.56882 0 1677400 -329.56882 -329.56882 -0.16766298 -0.14496032 -0.2033781 -0.15465052 -329.56882 0 1677500 -329.56882 -329.56882 0.21091932 0.31984169 0.15283781 0.16007848 -329.56882 0 1677600 -329.56882 -329.56882 -0.0063021364 -0.0078749873 -0.0043429197 -0.0066885022 -329.56882 0 1677700 -329.56882 -329.56882 -1.6150282e-05 -0.00011126904 8.7562544e-05 -2.4744348e-05 -329.56882 0 1677800 -329.56882 -329.56882 2.8768809e-08 -2.0252566e-06 -1.6337464e-07 2.2749376e-06 -329.56882 0 1677872 -329.56882 -329.56882 3.7721049e-09 2.4973578e-09 1.024141e-08 -1.4224531e-09 -329.56882 0 Loop time of 0.656865 on 1 procs for 803 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.56864666 -329.568820491 -329.568820491 Force two-norm initial, final = 0.214205 1.51531e-11 Force max component initial, final = 0.20572 1.27272e-11 Final line search alpha, max atom move = 1 1.27272e-11 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55718 | 0.55718 | 0.55718 | 0.0 | 84.82 Neigh | 0.01284 | 0.01284 | 0.01284 | 0.0 | 1.95 Comm | 0.020067 | 0.020067 | 0.020067 | 0.0 | 3.06 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.02 Modify | 0.00082612 | 0.00082612 | 0.00082612 | 0.0 | 0.13 Other | | 0.0658 | | | 10.02 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: 14663 ave 14663 max 14663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14663 Ave neighs/atom = 126.405 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 : 1677872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1677872 -329.56954 -329.56954 -4.2183513 -0.36490277 -1.723183 -10.566968 -329.56954 0 1677900 -329.56955 -329.56955 -4.4832273 -2.3142451 -5.1865773 -5.9488596 -329.56955 0 1678000 -329.56956 -329.56956 0.81308054 0.040303155 2.0442489 0.35468957 -329.56956 0 1678100 -329.56956 -329.56956 0.074605537 0.14709917 0.098070931 -0.021353494 -329.56956 0 1678155 -329.56956 -329.56956 -0.089020112 -0.15137171 -0.1346739 0.018985282 -329.56956 0 Loop time of 0.217552 on 1 procs for 283 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 = -329.569540741 -329.569555559 -329.569555559 Force two-norm initial, final = 0.0208928 0.000280394 Force max component initial, final = 0.0131318 0.000188111 Final line search alpha, max atom move = 1 0.000188111 Iterations, force evaluations = 283 566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18451 | 0.18451 | 0.18451 | 0.0 | 84.81 Neigh | 0.0049572 | 0.0049572 | 0.0049572 | 0.0 | 2.28 Comm | 0.0065637 | 0.0065637 | 0.0065637 | 0.0 | 3.02 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.03 Modify | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.13 Other | | 0.02118 | | | 9.74 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: 14655 ave 14655 max 14655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14655 Ave neighs/atom = 126.336 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 : 1678155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1678155 -329.58255 -329.58255 -69.302898 -14.927471 -12.450886 -180.53034 -329.58255 0 1678200 -329.58275 -329.58275 -0.14997802 0.12450362 1.7076894 -2.2821271 -329.58275 0 1678300 -329.58276 -329.58276 0.18039204 0.65021882 0.15339343 -0.26243613 -329.58276 0 1678400 -329.58276 -329.58276 -0.23048666 -0.61611616 -0.39376009 0.31841628 -329.58276 0 1678500 -329.58276 -329.58276 0.016263061 -0.039529645 0.23195426 -0.14363543 -329.58276 0 1678600 -329.58276 -329.58276 0.017026747 -0.044606409 0.077613526 0.018073123 -329.58276 0 1678635 -329.58276 -329.58276 -0.0042609853 -0.00018507676 -0.0046059863 -0.0079918928 -329.58276 0 Loop time of 0.399105 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 = -329.582548219 -329.582758791 -329.582758791 Force two-norm initial, final = 0.233445 1.67101e-05 Force max component initial, final = 0.224347 9.93156e-06 Final line search alpha, max atom move = 1 9.93156e-06 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32933 | 0.32933 | 0.32933 | 0.0 | 82.52 Neigh | 0.01636 | 0.01636 | 0.01636 | 0.0 | 4.10 Comm | 0.012624 | 0.012624 | 0.012624 | 0.0 | 3.16 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00055194 | 0.00055194 | 0.00055194 | 0.0 | 0.14 Other | | 0.04015 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14667 ave 14667 max 14667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14667 Ave neighs/atom = 126.44 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 : 1678635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1678635 -329.6072 -329.6072 -119.30107 -0.35338189 -21.874007 -335.67583 -329.6072 0 1678700 -329.60789 -329.60789 0.28468491 -3.0767977 2.7208431 1.2100094 -329.60789 0 1678800 -329.60791 -329.60791 -1.6015003 -0.75429942 -1.700571 -2.3496303 -329.60791 0 1678900 -329.60791 -329.60791 -0.99826848 -3.0014336 0.42198008 -0.41535191 -329.60791 0 1679000 -329.60791 -329.60791 -0.14027432 -0.47238441 0.10710186 -0.055540407 -329.60791 0 1679100 -329.60791 -329.60791 -0.010165002 0.0022571826 -0.0098540548 -0.022898134 -329.60791 0 1679200 -329.60791 -329.60791 -0.00046851489 0.0015815294 -0.0039430949 0.00095602084 -329.60791 0 1679300 -329.60791 -329.60791 0.0010086867 0.0013455815 0.0011882396 0.00049223888 -329.60791 0 1679400 -329.60791 -329.60791 -2.0656619e-06 -5.1505586e-05 -6.5638289e-05 0.00011094689 -329.60791 0 1679500 -329.60791 -329.60791 -2.4503076e-08 -6.5162165e-08 -1.4186585e-08 5.8395236e-09 -329.60791 0 1679501 -329.60791 -329.60791 2.7175093e-08 -2.702762e-09 4.0363324e-08 4.3864717e-08 -329.60791 0 Loop time of 0.708409 on 1 procs for 866 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.607201573 -329.607910965 -329.607910965 Force two-norm initial, final = 0.431994 7.57195e-11 Force max component initial, final = 0.417121 5.45079e-11 Final line search alpha, max atom move = 1 5.45079e-11 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.593 | 0.593 | 0.593 | 0.0 | 83.71 Neigh | 0.022764 | 0.022764 | 0.022764 | 0.0 | 3.21 Comm | 0.021927 | 0.021927 | 0.021927 | 0.0 | 3.10 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.02 Modify | 0.00089693 | 0.00089693 | 0.00089693 | 0.0 | 0.13 Other | | 0.06965 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14663 ave 14663 max 14663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14663 Ave neighs/atom = 126.405 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 : 1679501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1679501 -329.64274 -329.64274 -160.4811 28.678171 -29.168219 -480.95325 -329.64274 0 1679600 -329.6442 -329.6442 7.1776312 5.5260843 7.4883759 8.5184333 -329.6442 0 1679700 -329.64421 -329.64421 -0.55799256 -0.69604776 -0.36962628 -0.60830363 -329.64421 0 1679800 -329.64421 -329.64421 0.13890108 0.12025269 0.1672865 0.12916406 -329.64421 0 1679900 -329.64421 -329.64421 -0.056346641 -0.52381959 0.055867583 0.29891209 -329.64421 0 1680000 -329.64421 -329.64421 -0.037075235 -0.035700151 -0.028646636 -0.046878919 -329.64421 0 1680068 -329.64421 -329.64421 4.7530843e-06 -0.0023060702 -0.00063514951 0.0029554789 -329.64421 0 Loop time of 0.468606 on 1 procs for 567 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.642737623 -329.644210454 -329.644210454 Force two-norm initial, final = 0.61959 5.16769e-06 Force max component initial, final = 0.597578 3.67227e-06 Final line search alpha, max atom move = 1 3.67227e-06 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38404 | 0.38404 | 0.38404 | 0.0 | 81.95 Neigh | 0.023844 | 0.023844 | 0.023844 | 0.0 | 5.09 Comm | 0.014874 | 0.014874 | 0.014874 | 0.0 | 3.17 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.0005908 | 0.0005908 | 0.0005908 | 0.0 | 0.13 Other | | 0.04517 | | | 9.64 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: 14655 ave 14655 max 14655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14655 Ave neighs/atom = 126.336 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 : 1680068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1680068 -329.68856 -329.68856 -203.39211 47.787395 -33.021161 -624.94255 -329.68856 0 1680100 -329.69096 -329.69096 5.8282976 4.0495908 4.8680434 8.5672586 -329.69096 0 1680200 -329.69108 -329.69108 -2.8663546 5.9549756 -11.909522 -2.6445172 -329.69108 0 1680300 -329.69108 -329.69108 -0.28319329 -0.57407541 0.33255603 -0.60806048 -329.69108 0 1680400 -329.69108 -329.69108 -0.15914001 -0.66265712 -0.35734995 0.54258705 -329.69108 0 1680500 -329.69108 -329.69108 0.0052542178 -0.050475985 0.10246954 -0.0362309 -329.69108 0 1680600 -329.69108 -329.69108 0.0012452631 -0.0079538733 0.020027394 -0.0083377313 -329.69108 0 1680700 -329.69108 -329.69108 1.6181913e-05 1.5362113e-05 1.7369556e-05 1.5814071e-05 -329.69108 0 1680800 -329.69108 -329.69108 2.2641131e-07 2.0919911e-07 2.5287668e-07 2.1715814e-07 -329.69108 0 1680900 -329.69108 -329.69108 -7.9867789e-10 -3.9552961e-09 -2.1691773e-09 3.7284397e-09 -329.69108 0 1680973 -329.69108 -329.69108 6.5472855e-09 7.2009838e-09 9.3165127e-09 3.1243601e-09 -329.69108 0 Loop time of 0.742968 on 1 procs for 905 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.688555589 -329.691082867 -329.691082867 Force two-norm initial, final = 0.805277 1.65038e-11 Force max component initial, final = 0.776364 1.15721e-11 Final line search alpha, max atom move = 1 1.15721e-11 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61742 | 0.61742 | 0.61742 | 0.0 | 83.10 Neigh | 0.027669 | 0.027669 | 0.027669 | 0.0 | 3.72 Comm | 0.023143 | 0.023143 | 0.023143 | 0.0 | 3.11 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.0010393 | 0.0010393 | 0.0010393 | 0.0 | 0.14 Other | | 0.07352 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14659 ave 14659 max 14659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14659 Ave neighs/atom = 126.371 Neighbor list builds = 77 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1680973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1680973 -329.74451 -329.74451 -251.30982 49.528909 -33.373716 -770.08464 -329.74451 0 1681000 -329.74824 -329.74824 -31.664474 -81.414616 33.973785 -47.552591 -329.74824 0 1681100 -329.74841 -329.74841 -1.7614569 -15.732428 13.665159 -3.2171023 -329.74841 0 1681200 -329.74842 -329.74842 0.14406529 0.19891807 0.16491166 0.068366126 -329.74842 0 1681300 -329.74842 -329.74842 0.18306826 0.2226764 -0.029753569 0.35628196 -329.74842 0 1681400 -329.74842 -329.74842 0.19189915 0.20705382 0.081940828 0.2867028 -329.74842 0 1681500 -329.74842 -329.74842 0.0077367812 0.0092539792 0.010019604 0.00393676 -329.74842 0 1681518 -329.74842 -329.74842 -0.010838748 -0.0050598255 -0.013675145 -0.013781273 -329.74842 0 Loop time of 0.447265 on 1 procs for 545 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.7445136 -329.748419238 -329.748419238 Force two-norm initial, final = 0.990594 2.53913e-05 Force max component initial, final = 0.956486 1.71186e-05 Final line search alpha, max atom move = 1 1.71186e-05 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36148 | 0.36148 | 0.36148 | 0.0 | 80.82 Neigh | 0.028563 | 0.028563 | 0.028563 | 0.0 | 6.39 Comm | 0.014504 | 0.014504 | 0.014504 | 0.0 | 3.24 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00052047 | 0.00052047 | 0.00052047 | 0.0 | 0.12 Other | | 0.04209 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 76 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1681518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1681518 -329.8109 -329.8109 -303.09167 35.581128 -32.310861 -912.54529 -329.8109 0 1681600 -329.81645 -329.81645 5.2429021 4.9612874 23.413005 -12.645586 -329.81645 0 1681700 -329.8165 -329.8165 -1.7020513 -1.3118629 -2.5810567 -1.2132342 -329.8165 0 1681800 -329.8165 -329.8165 0.027661594 0.0021712893 -0.26277164 0.34358513 -329.8165 0 1681900 -329.8165 -329.8165 -0.00015059005 -0.012097398 -0.031494958 0.043140586 -329.8165 0 1682000 -329.8165 -329.8165 0.22998645 0.2358683 0.21788207 0.23620899 -329.8165 0 1682100 -329.8165 -329.8165 -0.025438045 0.012367758 0.062927236 -0.15160913 -329.8165 0 1682200 -329.8165 -329.8165 -0.00068999949 -0.00207601 -0.0039451772 0.0039511888 -329.8165 0 1682300 -329.8165 -329.8165 1.3412183e-06 -8.705548e-05 -0.00011453809 0.00020561723 -329.8165 0 1682400 -329.8165 -329.8165 2.6107712e-05 1.1248736e-05 3.8510456e-05 2.8563946e-05 -329.8165 0 1682500 -329.8165 -329.8165 -6.9439485e-08 7.092883e-07 6.8459248e-07 -1.6021992e-06 -329.8165 0 1682600 -329.8165 -329.8165 -3.8049484e-09 -3.1288815e-09 -1.5898601e-08 7.6126377e-09 -329.8165 0 1682616 -329.8165 -329.8165 5.6329661e-09 3.6824869e-08 -3.0053508e-09 -1.692062e-08 -329.8165 0 Loop time of 0.884462 on 1 procs for 1098 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.810903205 -329.816504175 -329.816504175 Force two-norm initial, final = 1.17162 5.21329e-11 Force max component initial, final = 1.13315 4.57073e-11 Final line search alpha, max atom move = 1 4.57073e-11 Iterations, force evaluations = 1098 2196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7359 | 0.7359 | 0.7359 | 0.0 | 83.20 Neigh | 0.033613 | 0.033613 | 0.033613 | 0.0 | 3.80 Comm | 0.027355 | 0.027355 | 0.027355 | 0.0 | 3.09 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.02 Modify | 0.0010726 | 0.0010726 | 0.0010726 | 0.0 | 0.12 Other | | 0.08631 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 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 : 1682616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1682616 -329.88823 -329.88823 -355.2707 7.9329219 -32.331429 -1041.4136 -329.88823 0 1682700 -329.89566 -329.89566 -12.309698 -20.394137 14.220254 -30.755211 -329.89566 0 1682800 -329.89574 -329.89574 3.4382519 3.760575 2.8890452 3.6651354 -329.89574 0 1682900 -329.89574 -329.89574 0.099395086 0.28706268 0.56636615 -0.55524357 -329.89574 0 1683000 -329.89574 -329.89574 -0.062203979 0.088521281 -0.32053155 0.045398329 -329.89574 0 1683100 -329.89574 -329.89574 -0.1708351 -0.19375155 -0.25795154 -0.06080221 -329.89574 0 1683200 -329.89574 -329.89574 -0.0044150778 -0.0044264116 -0.0067825072 -0.0020363145 -329.89574 0 1683300 -329.89574 -329.89574 -0.00098961985 -0.00057088166 -0.0016451747 -0.00075280321 -329.89574 0 1683388 -329.89574 -329.89574 6.4150464e-05 0.00047756557 -0.00032488572 3.9771546e-05 -329.89574 0 Loop time of 0.643706 on 1 procs for 772 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.888234717 -329.895742537 -329.895742537 Force two-norm initial, final = 1.33613 7.20685e-07 Force max component initial, final = 1.2928 5.92549e-07 Final line search alpha, max atom move = 1 5.92549e-07 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51845 | 0.51845 | 0.51845 | 0.0 | 80.54 Neigh | 0.04111 | 0.04111 | 0.04111 | 0.0 | 6.39 Comm | 0.021634 | 0.021634 | 0.021634 | 0.0 | 3.36 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.02 Modify | 0.00076675 | 0.00076675 | 0.00076675 | 0.0 | 0.12 Other | | 0.06159 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14718 ave 14718 max 14718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14718 Ave neighs/atom = 126.879 Neighbor list builds = 104 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1683388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1683388 -329.97664 -329.97664 -399.34543 -26.163355 -32.066925 -1139.806 -329.97664 0 1683400 -329.98495 -329.98495 184.97445 117.17023 286.87399 150.87912 -329.98495 0 1683500 -329.98599 -329.98599 2.2152623 4.0550397 4.2930195 -1.7022722 -329.98599 0 1683600 -329.986 -329.986 0.77079248 0.93184536 1.28517 0.095362079 -329.986 0 1683700 -329.986 -329.986 0.61575137 0.39952823 1.4357571 0.011968781 -329.986 0 1683800 -329.986 -329.986 0.15208529 -0.35884722 0.43540772 0.37969538 -329.986 0 1683900 -329.986 -329.986 0.076557277 0.13205657 0.0068797902 0.090735472 -329.986 0 1684000 -329.986 -329.986 0.006788642 -0.0020073002 0.016473978 0.0058992485 -329.986 0 1684100 -329.986 -329.986 0.0014872261 0.0016033782 0.0012214223 0.0016368778 -329.986 0 1684200 -329.986 -329.986 7.2338277e-06 7.9138346e-06 6.8054246e-06 6.982224e-06 -329.986 0 1684226 -329.986 -329.986 -7.0875113e-07 -3.8600391e-06 3.4613241e-06 -1.7275384e-06 -329.986 0 Loop time of 0.728072 on 1 procs for 838 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.976640577 -329.986004819 -329.986004819 Force two-norm initial, final = 1.46386 6.80449e-09 Force max component initial, final = 1.41446 4.78757e-09 Final line search alpha, max atom move = 1 4.78757e-09 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58929 | 0.58929 | 0.58929 | 0.0 | 80.94 Neigh | 0.043775 | 0.043775 | 0.043775 | 0.0 | 6.01 Comm | 0.023395 | 0.023395 | 0.023395 | 0.0 | 3.21 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.02 Modify | 0.00086999 | 0.00086999 | 0.00086999 | 0.0 | 0.12 Other | | 0.07056 | | | 9.69 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: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 Neighbor list builds = 100 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1684226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1684226 -330.07477 -330.07477 -424.24077 -54.686853 -24.154494 -1193.881 -330.07477 0 1684300 -330.08539 -330.08539 -11.96289 1.4377486 -22.528497 -14.797921 -330.08539 0 1684400 -330.08559 -330.08559 -0.21021124 -0.87420185 -0.1369211 0.38048922 -330.08559 0 1684500 -330.0856 -330.0856 3.447825 3.5707163 3.5399421 3.2328167 -330.0856 0 1684600 -330.0856 -330.0856 0.10974793 0.07478847 0.12120305 0.13325229 -330.0856 0 1684700 -330.0856 -330.0856 -0.0051261351 -0.012503387 -0.0033355849 0.00046056704 -330.0856 0 1684792 -330.0856 -330.0856 -0.00021157904 -0.0010209856 -0.00072445645 0.0011107049 -330.0856 0 Loop time of 0.464699 on 1 procs for 566 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.074770448 -330.085595395 -330.085595395 Force two-norm initial, final = 1.53647 3.70424e-06 Force max component initial, final = 1.48101 1.3781e-06 Final line search alpha, max atom move = 1 1.3781e-06 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37188 | 0.37188 | 0.37188 | 0.0 | 80.03 Neigh | 0.033217 | 0.033217 | 0.033217 | 0.0 | 7.15 Comm | 0.015233 | 0.015233 | 0.015233 | 0.0 | 3.28 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00056458 | 0.00056458 | 0.00056458 | 0.0 | 0.12 Other | | 0.04372 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14732 ave 14732 max 14732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14732 Ave neighs/atom = 127 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 : 1684792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1684792 -330.17886 -330.17886 -425.18935 -74.805016 -2.0124472 -1198.7506 -330.17886 0 1684800 -330.18811 -330.18811 20.691399 44.341524 57.39679 -39.664119 -330.18811 0 1684900 -330.19046 -330.19046 1.5171496 0.86862529 0.77304665 2.9097769 -330.19046 0 1685000 -330.19047 -330.19047 1.4105647 -1.4058709 3.8628196 1.7747454 -330.19047 0 1685100 -330.19047 -330.19047 0.34095249 0.41327682 0.15071412 0.45886654 -330.19047 0 1685200 -330.19047 -330.19047 -0.27742047 -0.35051158 -0.58133728 0.099587457 -330.19047 0 1685300 -330.19047 -330.19047 -0.0010741649 -3.6969159e-05 -0.00077662355 -0.0024089019 -330.19047 0 1685345 -330.19047 -330.19047 -0.0011548339 -0.0023981412 0.0028799106 -0.0039462711 -330.19047 0 Loop time of 0.493509 on 1 procs for 553 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 = -330.178861024 -330.190467882 -330.190467882 Force two-norm initial, final = 1.54635 7.6085e-06 Force max component initial, final = 1.48649 4.89467e-06 Final line search alpha, max atom move = 1 4.89467e-06 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38934 | 0.38934 | 0.38934 | 0.0 | 78.89 Neigh | 0.03998 | 0.03998 | 0.03998 | 0.0 | 8.10 Comm | 0.016596 | 0.016596 | 0.016596 | 0.0 | 3.36 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.0006392 | 0.0006392 | 0.0006392 | 0.0 | 0.13 Other | | 0.04684 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 1685345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1685345 -330.28278 -330.28278 -405.26901 -97.986655 32.668656 -1150.489 -330.28278 0 1685400 -330.29398 -330.29398 26.566166 22.674578 12.343948 44.679971 -330.29398 0 1685500 -330.29426 -330.29426 -0.45454561 -1.0974217 -0.39943813 0.13322296 -330.29426 0 1685600 -330.29426 -330.29426 -1.1100541 -1.295772 0.51069253 -2.5450828 -330.29426 0 1685700 -330.29426 -330.29426 0.0091597019 0.024568634 -0.030283926 0.033194398 -330.29426 0 1685800 -330.29426 -330.29426 -0.088120344 -0.085633259 -0.084364211 -0.094363561 -330.29426 0 1685900 -330.29426 -330.29426 -0.033249568 -0.052620393 -0.035655625 -0.011472685 -330.29426 0 1686000 -330.29426 -330.29426 0.00011981364 0.0056304384 -0.057134346 0.051863348 -330.29426 0 1686014 -330.29426 -330.29426 0.0024870654 0.026920264 0.025208843 -0.044667911 -330.29426 0 Loop time of 0.558316 on 1 procs for 669 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.282778181 -330.294261704 -330.294261704 Force two-norm initial, final = 1.48928 7.49752e-05 Force max component initial, final = 1.42612 5.53853e-05 Final line search alpha, max atom move = 1 5.53853e-05 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44812 | 0.44812 | 0.44812 | 0.0 | 80.26 Neigh | 0.037364 | 0.037364 | 0.037364 | 0.0 | 6.69 Comm | 0.018473 | 0.018473 | 0.018473 | 0.0 | 3.31 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00069356 | 0.00069356 | 0.00069356 | 0.0 | 0.12 Other | | 0.05355 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14800 Ave neighs/atom = 127.586 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 : 1686014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1686014 -330.3788 -330.3788 -365.97319 -133.97929 72.742045 -1036.6823 -330.3788 0 1686100 -330.38894 -330.38894 -16.844482 -2.8248983 -4.8907348 -42.817813 -330.38894 0 1686200 -330.38899 -330.38899 -0.96367931 -0.098331615 -4.186742 1.3940357 -330.38899 0 1686300 -330.38899 -330.38899 -0.56688221 -0.79239652 0.46245721 -1.3707073 -330.38899 0 1686400 -330.389 -330.389 0.071873227 -0.076762981 0.18396633 0.10841633 -330.389 0 1686500 -330.389 -330.389 -0.11029813 -0.23754175 -0.019562892 -0.073789754 -330.389 0 1686600 -330.389 -330.389 -0.011705719 -0.0063190137 -0.019402441 -0.009395701 -330.389 0 1686700 -330.389 -330.389 -1.1275807e-05 -3.2399444e-05 -3.2944934e-05 3.1516957e-05 -330.389 0 1686800 -330.389 -330.389 9.6442723e-08 1.8675747e-07 1.5458782e-08 8.7111918e-08 -330.389 0 1686889 -330.389 -330.389 -2.5750446e-09 -2.7590436e-09 2.335843e-09 -7.3019333e-09 -330.389 0 Loop time of 0.708813 on 1 procs for 875 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.378800143 -330.388995175 -330.388995175 Force two-norm initial, final = 1.35226 1.04047e-11 Force max component initial, final = 1.28462 9.05112e-12 Final line search alpha, max atom move = 1 9.05112e-12 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58059 | 0.58059 | 0.58059 | 0.0 | 81.91 Neigh | 0.035283 | 0.035283 | 0.035283 | 0.0 | 4.98 Comm | 0.02274 | 0.02274 | 0.02274 | 0.0 | 3.21 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.02 Modify | 0.00088096 | 0.00088096 | 0.00088096 | 0.0 | 0.12 Other | | 0.06917 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 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 : 1686889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1686889 -330.45861 -330.45861 -297.22761 -172.72342 113.68864 -832.64805 -330.45861 0 1686900 -330.46503 -330.46503 -167.27547 55.784273 -282.77194 -274.83873 -330.46503 0 1687000 -330.46606 -330.46606 -5.030216 -4.8313505 -4.7371917 -5.5221057 -330.46606 0 1687100 -330.46609 -330.46609 0.22273758 0.21317104 0.4013416 0.053700085 -330.46609 0 1687200 -330.46609 -330.46609 0.099405176 0.14948987 -0.052692627 0.20141829 -330.46609 0 1687300 -330.46609 -330.46609 0.00048566797 0.00036571061 0.00035997789 0.00073131541 -330.46609 0 1687400 -330.46609 -330.46609 8.8068089e-06 -1.2640513e-06 1.569317e-05 1.1991308e-05 -330.46609 0 1687500 -330.46609 -330.46609 2.3351997e-07 -3.0714925e-06 1.675745e-06 2.0963073e-06 -330.46609 0 1687507 -330.46609 -330.46609 -1.742655e-07 -5.422731e-07 7.4314448e-07 -7.2366789e-07 -330.46609 0 Loop time of 0.548872 on 1 procs for 618 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.458612448 -330.466089226 -330.466089226 Force two-norm initial, final = 1.10735 1.46708e-09 Force max component initial, final = 1.03148 9.20164e-10 Final line search alpha, max atom move = 1 9.20164e-10 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43968 | 0.43968 | 0.43968 | 0.0 | 80.11 Neigh | 0.035781 | 0.035781 | 0.035781 | 0.0 | 6.52 Comm | 0.018508 | 0.018508 | 0.018508 | 0.0 | 3.37 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.03 Modify | 0.00067997 | 0.00067997 | 0.00067997 | 0.0 | 0.12 Other | | 0.05408 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14818 ave 14818 max 14818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14818 Ave neighs/atom = 127.741 Neighbor list builds = 92 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1687507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1687507 -330.51485 -330.51485 -184.08569 -186.39795 154.03423 -519.89336 -330.51485 0 1687600 -330.51837 -330.51837 4.6854538 40.381499 -10.7303 -15.594837 -330.51837 0 1687700 -330.51838 -330.51838 0.83422085 0.51242831 1.89103 0.099204251 -330.51838 0 1687800 -330.51839 -330.51839 0.74030833 1.3842367 0.45013973 0.38654853 -330.51839 0 1687900 -330.51839 -330.51839 0.33535426 0.33321364 0.10176025 0.57108889 -330.51839 0 1688000 -330.51839 -330.51839 -0.068937192 -0.029415132 -0.11619387 -0.061202572 -330.51839 0 1688091 -330.51839 -330.51839 0.0077974452 0.010024697 0.0022383753 0.011129263 -330.51839 0 Loop time of 0.496052 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 = -330.514852677 -330.518386171 -330.518386171 Force two-norm initial, final = 0.738226 2.56136e-05 Force max component initial, final = 0.643881 1.37865e-05 Final line search alpha, max atom move = 1 1.37865e-05 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40543 | 0.40543 | 0.40543 | 0.0 | 81.73 Neigh | 0.02553 | 0.02553 | 0.02553 | 0.0 | 5.15 Comm | 0.015846 | 0.015846 | 0.015846 | 0.0 | 3.19 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.02 Modify | 0.00063157 | 0.00063157 | 0.00063157 | 0.0 | 0.13 Other | | 0.04853 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1688091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1688091 -330.54369 -330.54369 -64.900068 -183.70525 188.87459 -199.86955 -330.54369 0 1688100 -330.54418 -330.54418 -30.68534 3.0314813 -56.157807 -38.929694 -330.54418 0 1688200 -330.54434 -330.54434 12.03897 1.9326884 18.459219 15.725004 -330.54434 0 1688300 -330.54435 -330.54435 0.1816857 -1.1377526 0.60420836 1.0786013 -330.54435 0 1688400 -330.54435 -330.54435 0.002238183 -0.015977912 -0.0097425397 0.032435001 -330.54435 0 1688500 -330.54435 -330.54435 0.00022328219 -8.2436061e-05 1.8434051e-05 0.00073384858 -330.54435 0 1688600 -330.54435 -330.54435 -6.4571843e-05 -8.2355193e-05 -4.7454635e-05 -6.3905699e-05 -330.54435 0 1688681 -330.54435 -330.54435 5.9918054e-08 1.1773254e-07 2.5604358e-08 3.6417259e-08 -330.54435 0 Loop time of 0.479418 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 = -330.543687022 -330.544346278 -330.544346278 Force two-norm initial, final = 0.417988 2.04351e-10 Force max component initial, final = 0.247492 1.45804e-10 Final line search alpha, max atom move = 1 1.45804e-10 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38938 | 0.38938 | 0.38938 | 0.0 | 81.22 Neigh | 0.028556 | 0.028556 | 0.028556 | 0.0 | 5.96 Comm | 0.015929 | 0.015929 | 0.015929 | 0.0 | 3.32 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00055599 | 0.00055599 | 0.00055599 | 0.0 | 0.12 Other | | 0.04489 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3432 ave 3432 max 3432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 1688681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1688681 -330.54715 -330.54715 -4.1807045 -207.46684 210.18203 -15.257301 -330.54715 0 1688700 -330.54724 -330.54724 1.3723341 2.5956398 0.57637073 0.94499168 -330.54724 0 1688800 -330.54725 -330.54725 0.0021102505 -0.10935097 -0.095885832 0.21156755 -330.54725 0 1688900 -330.54725 -330.54725 -0.063266757 -0.06307886 -0.082527435 -0.044193977 -330.54725 0 1689000 -330.54725 -330.54725 -0.1288396 0.042442985 -0.20250621 -0.22645559 -330.54725 0 1689052 -330.54725 -330.54725 -0.070702397 -0.067552553 -0.075175142 -0.069379495 -330.54725 0 Loop time of 0.332579 on 1 procs for 371 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 = -330.54714772 -330.54724628 -330.54724628 Force two-norm initial, final = 0.366593 0.00015191 Force max component initial, final = 0.260245 9.30533e-05 Final line search alpha, max atom move = 1 9.30533e-05 Iterations, force evaluations = 371 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28071 | 0.28071 | 0.28071 | 0.0 | 84.40 Neigh | 0.0056083 | 0.0056083 | 0.0056083 | 0.0 | 1.69 Comm | 0.010702 | 0.010702 | 0.010702 | 0.0 | 3.22 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.0004158 | 0.0004158 | 0.0004158 | 0.0 | 0.13 Other | | 0.03506 | | | 10.54 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: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 1689052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1689052 -330.53102 -330.53102 46.216217 -225.05298 226.35827 137.34336 -330.53102 0 1689100 -330.53133 -330.53133 0.62374431 3.4230006 -10.932592 9.3808242 -330.53133 0 1689200 -330.53134 -330.53134 0.77868577 0.87550095 0.71863565 0.74192069 -330.53134 0 1689300 -330.53134 -330.53134 0.013785585 0.14235977 -0.060315379 -0.040687631 -330.53134 0 1689400 -330.53134 -330.53134 -0.00024686649 -0.00012438078 -0.00018274775 -0.00043347095 -330.53134 0 1689500 -330.53134 -330.53134 -4.8398951e-07 -5.1046623e-07 -4.5227051e-07 -4.8923177e-07 -330.53134 0 1689567 -330.53134 -330.53134 4.4708472e-08 -7.5976242e-08 1.4942002e-07 6.0681634e-08 -330.53134 0 Loop time of 0.440973 on 1 procs for 515 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.531016719 -330.531339966 -330.531339966 Force two-norm initial, final = 0.43404 2.21826e-10 Force max component initial, final = 0.280273 1.84966e-10 Final line search alpha, max atom move = 1 1.84966e-10 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35771 | 0.35771 | 0.35771 | 0.0 | 81.12 Neigh | 0.026562 | 0.026562 | 0.026562 | 0.0 | 6.02 Comm | 0.014064 | 0.014064 | 0.014064 | 0.0 | 3.19 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.02 Modify | 0.00056744 | 0.00056744 | 0.00056744 | 0.0 | 0.13 Other | | 0.04197 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 1689567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1689567 -330.54365 -330.54365 -34.259087 -6.2658555 6.4658353 -102.97724 -330.54365 0 1689600 -330.54378 -330.54378 -1.3389806 -1.9248922 -3.1468546 1.054805 -330.54378 0 1689700 -330.54379 -330.54379 0.12764976 0.27406967 -0.27007671 0.37895631 -330.54379 0 1689800 -330.54379 -330.54379 0.0052173329 -0.0033000222 -0.0098241145 0.028776135 -330.54379 0 1689900 -330.54379 -330.54379 0.02747295 0.016572078 0.020000457 0.045846314 -330.54379 0 1690000 -330.54379 -330.54379 2.2485621e-06 -1.3028494e-06 -1.6524251e-06 9.7009609e-06 -330.54379 0 1690100 -330.54379 -330.54379 1.4486033e-05 9.2394614e-06 1.9926416e-05 1.4292222e-05 -330.54379 0 1690136 -330.54379 -330.54379 -1.2104424e-06 -3.8293554e-06 5.6175518e-07 -3.6372693e-07 -330.54379 0 Loop time of 0.464623 on 1 procs for 569 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.54364677 -330.543790124 -330.543790124 Force two-norm initial, final = 0.134356 4.94865e-09 Force max component initial, final = 0.12751 4.74142e-09 Final line search alpha, max atom move = 1 4.74142e-09 Iterations, force evaluations = 569 1137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39273 | 0.39273 | 0.39273 | 0.0 | 84.53 Neigh | 0.010636 | 0.010636 | 0.010636 | 0.0 | 2.29 Comm | 0.014116 | 0.014116 | 0.014116 | 0.0 | 3.04 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.02 Modify | 0.00056839 | 0.00056839 | 0.00056839 | 0.0 | 0.12 Other | | 0.04646 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 1690136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1690136 -330.51581 -330.51581 57.638298 -234.71329 219.22345 188.40474 -330.51581 0 1690200 -330.51633 -330.51633 -3.0383295 -1.8602032 -2.4724785 -4.7823068 -330.51633 0 1690300 -330.51634 -330.51634 0.60391663 0.7781267 0.32204973 0.71157345 -330.51634 0 1690400 -330.51634 -330.51634 0.27569214 0.27078815 0.46190262 0.094385633 -330.51634 0 1690500 -330.51634 -330.51634 -0.3733628 -0.99838083 -0.29397589 0.17226832 -330.51634 0 1690600 -330.51634 -330.51634 9.7513069e-05 0.006022124 -0.005032841 -0.00069674385 -330.51634 0 1690700 -330.51634 -330.51634 3.8602736e-05 3.8768013e-05 4.4957363e-05 3.2082833e-05 -330.51634 0 1690800 -330.51634 -330.51634 1.73895e-06 7.0152886e-06 -8.056015e-06 6.2575765e-06 -330.51634 0 1690900 -330.51634 -330.51634 1.3291091e-09 1.5055287e-08 -6.4901675e-09 -4.5777923e-09 -330.51634 0 1691000 -330.51634 -330.51634 4.6444858e-09 1.005683e-09 6.6740949e-09 6.2536794e-09 -330.51634 0 1691041 -330.51634 -330.51634 -2.8275785e-09 -3.3058175e-09 -2.3852392e-09 -2.7916788e-09 -330.51634 0 Loop time of 0.715266 on 1 procs for 905 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.515807768 -330.516336152 -330.516336152 Force two-norm initial, final = 0.46744 7.09846e-12 Force max component initial, final = 0.29062 4.09482e-12 Final line search alpha, max atom move = 1 4.09482e-12 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60843 | 0.60843 | 0.60843 | 0.0 | 85.06 Neigh | 0.013352 | 0.013352 | 0.013352 | 0.0 | 1.87 Comm | 0.021648 | 0.021648 | 0.021648 | 0.0 | 3.03 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.03 Modify | 0.00089431 | 0.00089431 | 0.00089431 | 0.0 | 0.13 Other | | 0.07076 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 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 : 1691041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1691041 -330.48021 -330.48021 83.977377 -219.76858 209.73819 261.96252 -330.48021 0 1691100 -330.48104 -330.48104 -2.4319878 -9.8851238 2.4790005 0.1101599 -330.48104 0 1691200 -330.48106 -330.48106 0.29203234 1.5920917 -1.0186654 0.30267077 -330.48106 0 1691300 -330.48106 -330.48106 -0.18338792 0.31962437 -0.46351054 -0.40627759 -330.48106 0 1691400 -330.48106 -330.48106 0.0071580501 0.10499283 -0.16868444 0.08516576 -330.48106 0 1691500 -330.48106 -330.48106 -0.0016192767 -0.0005520404 -0.0021782878 -0.0021275018 -330.48106 0 1691600 -330.48106 -330.48106 -2.3949708e-05 -4.2290562e-05 -4.6320039e-05 1.6761477e-05 -330.48106 0 1691649 -330.48106 -330.48106 1.4329818e-06 1.2153021e-05 -2.7442834e-06 -5.1097923e-06 -330.48106 0 Loop time of 0.501024 on 1 procs for 608 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.480211561 -330.481059009 -330.481059009 Force two-norm initial, final = 0.507707 1.68571e-08 Force max component initial, final = 0.324376 1.50542e-08 Final line search alpha, max atom move = 1 1.50542e-08 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41537 | 0.41537 | 0.41537 | 0.0 | 82.90 Neigh | 0.019828 | 0.019828 | 0.019828 | 0.0 | 3.96 Comm | 0.015638 | 0.015638 | 0.015638 | 0.0 | 3.12 Output | 0.00010252 | 0.00010252 | 0.00010252 | 0.0 | 0.02 Modify | 0.00066543 | 0.00066543 | 0.00066543 | 0.0 | 0.13 Other | | 0.04942 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1691649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1691649 -330.4424 -330.4424 95.027715 -184.67005 185.63353 284.11966 -330.4424 0 1691700 -330.4433 -330.4433 0.9442575 -3.7744212 10.950057 -4.3428631 -330.4433 0 1691800 -330.44332 -330.44332 -1.8399034 -2.1740432 -1.726998 -1.6186689 -330.44332 0 1691900 -330.44332 -330.44332 0.087136784 -0.16714887 0.3298717 0.098687525 -330.44332 0 1692000 -330.44332 -330.44332 0.074910374 0.07586354 0.067990055 0.080877527 -330.44332 0 1692100 -330.44332 -330.44332 5.9784841e-06 5.1622083e-06 1.6849832e-05 -4.0765881e-06 -330.44332 0 1692198 -330.44332 -330.44332 5.3591248e-05 7.3636321e-05 3.2739144e-05 5.439828e-05 -330.44332 0 Loop time of 0.496682 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 = -330.442401062 -330.443317792 -330.443317792 Force two-norm initial, final = 0.49173 1.20834e-07 Force max component initial, final = 0.351836 9.12166e-08 Final line search alpha, max atom move = 1 9.12166e-08 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3993 | 0.3993 | 0.3993 | 0.0 | 80.39 Neigh | 0.033447 | 0.033447 | 0.033447 | 0.0 | 6.73 Comm | 0.016006 | 0.016006 | 0.016006 | 0.0 | 3.22 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00059104 | 0.00059104 | 0.00059104 | 0.0 | 0.12 Other | | 0.04723 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14798 ave 14798 max 14798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14798 Ave neighs/atom = 127.569 Neighbor list builds = 82 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1692198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1692198 -330.4071 -330.4071 95.832904 -122.51405 150.35774 259.65503 -330.4071 0 1692200 -330.40718 -330.40718 -8.1961282 16.260241 8.0336805 -48.882306 -330.40718 0 1692300 -330.40785 -330.40785 -0.27004605 0.37996792 -0.55407231 -0.63603378 -330.40785 0 1692400 -330.40785 -330.40785 -0.27105373 -0.70787471 0.037114645 -0.14240112 -330.40785 0 1692500 -330.40785 -330.40785 0.084278449 0.15030118 -0.037900188 0.14043436 -330.40785 0 1692600 -330.40785 -330.40785 -0.00037256887 -0.00044176796 0.00040431966 -0.0010802583 -330.40785 0 1692700 -330.40785 -330.40785 -8.9966021e-07 -3.0677747e-05 2.6068364e-05 1.9104024e-06 -330.40785 0 1692800 -330.40785 -330.40785 -5.7890866e-09 -1.238176e-08 1.3370087e-08 -1.8355587e-08 -330.40785 0 1692846 -330.40785 -330.40785 2.6208236e-08 5.7692123e-08 8.6255666e-09 1.2307017e-08 -330.40785 0 Loop time of 0.565647 on 1 procs for 648 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.407100739 -330.40784989 -330.40784989 Force two-norm initial, final = 0.41479 7.63293e-11 Force max component initial, final = 0.321565 7.14653e-11 Final line search alpha, max atom move = 1 7.14653e-11 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46902 | 0.46902 | 0.46902 | 0.0 | 82.92 Neigh | 0.022732 | 0.022732 | 0.022732 | 0.0 | 4.02 Comm | 0.017671 | 0.017671 | 0.017671 | 0.0 | 3.12 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.03 Modify | 0.00070262 | 0.00070262 | 0.00070262 | 0.0 | 0.12 Other | | 0.05536 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1692846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1692846 -330.37828 -330.37828 90.684851 -40.38498 109.17507 203.26446 -330.37828 0 1692900 -330.37874 -330.37874 2.0881945 1.5738709 1.4917734 3.1989392 -330.37874 0 1693000 -330.37875 -330.37875 -0.22237974 -0.10712081 -0.32737843 -0.23264 -330.37875 0 1693100 -330.37875 -330.37875 -0.36576953 -0.6616334 -0.27826074 -0.15741444 -330.37875 0 1693200 -330.37875 -330.37875 -0.39018697 -0.5238106 -0.26432889 -0.38242142 -330.37875 0 1693300 -330.37875 -330.37875 -0.067223586 -0.075055665 -0.20991286 0.083297772 -330.37875 0 1693400 -330.37875 -330.37875 -0.052400117 -0.020139123 -0.10507881 -0.03198242 -330.37875 0 1693500 -330.37875 -330.37875 -0.0035165788 -0.0012153513 -0.0043760184 -0.0049583666 -330.37875 0 1693505 -330.37875 -330.37875 0.0084331321 0.0046525259 0.021646201 -0.00099933055 -330.37875 0 Loop time of 0.522877 on 1 procs for 659 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.37827529 -330.378748474 -330.378748474 Force two-norm initial, final = 0.302146 3.05209e-05 Force max component initial, final = 0.251749 2.68106e-05 Final line search alpha, max atom move = 1 2.68106e-05 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44025 | 0.44025 | 0.44025 | 0.0 | 84.20 Neigh | 0.015541 | 0.015541 | 0.015541 | 0.0 | 2.97 Comm | 0.016013 | 0.016013 | 0.016013 | 0.0 | 3.06 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00064468 | 0.00064468 | 0.00064468 | 0.0 | 0.12 Other | | 0.05031 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 43 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 : 1693505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1693505 -330.35895 -330.35895 66.285214 16.274919 62.641828 119.9389 -330.35895 0 1693600 -330.35914 -330.35914 0.19308132 -1.4434305 4.6321092 -2.6094348 -330.35914 0 1693700 -330.35914 -330.35914 0.08591742 0.11880478 0.0073344972 0.13161299 -330.35914 0 1693800 -330.35914 -330.35914 0.035959541 -0.018826524 0.075101729 0.051603419 -330.35914 0 1693900 -330.35914 -330.35914 0.00073113874 0.0078278559 -0.0046393959 -0.00099504367 -330.35914 0 1694000 -330.35914 -330.35914 0.00067763819 0.00038663404 0.00050595731 0.0011403232 -330.35914 0 1694046 -330.35914 -330.35914 0.00026613823 0.00039391455 0.00013620558 0.00026829457 -330.35914 0 Loop time of 0.476424 on 1 procs for 541 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.35894873 -330.35914157 -330.35914157 Force two-norm initial, final = 0.177503 6.19586e-07 Force max component initial, final = 0.148559 4.87938e-07 Final line search alpha, max atom move = 1 4.87938e-07 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39947 | 0.39947 | 0.39947 | 0.0 | 83.85 Neigh | 0.014086 | 0.014086 | 0.014086 | 0.0 | 2.96 Comm | 0.014617 | 0.014617 | 0.014617 | 0.0 | 3.07 Output | 9.5606e-05 | 9.5606e-05 | 9.5606e-05 | 0.0 | 0.02 Modify | 0.00058985 | 0.00058985 | 0.00058985 | 0.0 | 0.12 Other | | 0.04756 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14770 ave 14770 max 14770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14770 Ave neighs/atom = 127.328 Neighbor list builds = 34 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1694046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1694046 -330.35065 -330.35065 10.603922 9.3992065 9.9837205 12.428838 -330.35065 0 1694100 -330.35067 -330.35067 -0.10025176 0.55159227 -1.7672664 0.91491883 -330.35067 0 1694200 -330.35067 -330.35067 0.52105959 0.6500526 0.39500009 0.51812607 -330.35067 0 1694300 -330.35067 -330.35067 -0.029164627 -0.071716042 0.046844809 -0.062622647 -330.35067 0 1694400 -330.35067 -330.35067 -0.12140343 -0.10540755 -0.050867293 -0.20793544 -330.35067 0 1694500 -330.35067 -330.35067 -0.0012065432 -0.0060104364 -0.0032743659 0.0056651727 -330.35067 0 1694600 -330.35067 -330.35067 -0.00054400262 -0.00083740956 -0.00048119211 -0.00031340621 -330.35067 0 1694700 -330.35067 -330.35067 -1.9040019e-05 -1.9908669e-05 -1.7521916e-05 -1.9689472e-05 -330.35067 0 1694800 -330.35067 -330.35067 -4.7146788e-08 -3.9284757e-08 -5.133117e-08 -5.0824436e-08 -330.35067 0 1694824 -330.35067 -330.35067 1.1699516e-08 6.8144798e-08 -3.9227132e-08 6.1808834e-09 -330.35067 0 Loop time of 0.629732 on 1 procs for 778 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 = -330.350652137 -330.350673975 -330.350673975 Force two-norm initial, final = 0.0299138 9.85678e-11 Force max component initial, final = 0.0153956 8.44105e-11 Final line search alpha, max atom move = 1 8.44105e-11 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54123 | 0.54123 | 0.54123 | 0.0 | 85.95 Neigh | 0.0059781 | 0.0059781 | 0.0059781 | 0.0 | 0.95 Comm | 0.018404 | 0.018404 | 0.018404 | 0.0 | 2.92 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.03 Modify | 0.00074911 | 0.00074911 | 0.00074911 | 0.0 | 0.12 Other | | 0.06319 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 16 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 : 1694824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1694824 -330.35369 -330.35369 -58.820661 -29.03645 -44.456102 -102.96943 -330.35369 0 1694900 -330.35376 -330.35376 -1.2387404 -1.180036 -2.2902568 -0.24592842 -330.35376 0 1695000 -330.35377 -330.35377 -0.94416009 1.3661455 -0.80968476 -3.388941 -330.35377 0 1695100 -330.35377 -330.35377 0.081071737 0.11847871 0.22613002 -0.10139352 -330.35377 0 1695200 -330.35377 -330.35377 -0.012090584 0.10473406 0.012763997 -0.15376981 -330.35377 0 1695300 -330.35377 -330.35377 0.00060055592 -0.013007782 0.0023036271 0.012505822 -330.35377 0 1695400 -330.35377 -330.35377 0.0024464315 0.0042805287 0.00096455361 0.0020942123 -330.35377 0 1695449 -330.35377 -330.35377 -0.0016840238 -0.0015936572 -0.0021409842 -0.00131743 -330.35377 0 Loop time of 0.487816 on 1 procs for 625 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.353688346 -330.353767158 -330.353767158 Force two-norm initial, final = 0.146495 3.83905e-06 Force max component initial, final = 0.127549 2.65189e-06 Final line search alpha, max atom move = 1 2.65189e-06 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41383 | 0.41383 | 0.41383 | 0.0 | 84.83 Neigh | 0.01186 | 0.01186 | 0.01186 | 0.0 | 2.43 Comm | 0.014627 | 0.014627 | 0.014627 | 0.0 | 3.00 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00058866 | 0.00058866 | 0.00058866 | 0.0 | 0.12 Other | | 0.04681 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1695449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1695449 -330.3677 -330.3677 -110.22726 -30.968539 -94.317203 -205.39605 -330.3677 0 1695500 -330.36802 -330.36802 0.79944906 0.25004245 -11.858493 14.006797 -330.36802 0 1695600 -330.36804 -330.36804 -0.46534893 -0.45917079 -1.2815438 0.34466782 -330.36804 0 1695700 -330.36804 -330.36804 -0.068262983 -0.20344627 0.09751466 -0.09885734 -330.36804 0 1695800 -330.36804 -330.36804 -0.24066268 -0.21765187 -0.26126443 -0.24307175 -330.36804 0 1695900 -330.36804 -330.36804 -0.010964773 -0.0098493165 -0.0067739172 -0.016271085 -330.36804 0 1696000 -330.36804 -330.36804 -2.2585487e-06 7.0395698e-08 -5.5231879e-06 -1.3228539e-06 -330.36804 0 1696100 -330.36804 -330.36804 -4.0852539e-08 -7.6156286e-08 -1.1727224e-07 7.087091e-08 -330.36804 0 1696197 -330.36804 -330.36804 4.5799888e-09 -2.326937e-09 7.4847868e-09 8.5821166e-09 -330.36804 0 Loop time of 0.629007 on 1 procs for 748 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.367696892 -330.368043758 -330.368043758 Force two-norm initial, final = 0.289782 1.65809e-11 Force max component initial, final = 0.254412 1.06303e-11 Final line search alpha, max atom move = 1 1.06303e-11 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51701 | 0.51701 | 0.51701 | 0.0 | 82.19 Neigh | 0.031114 | 0.031114 | 0.031114 | 0.0 | 4.95 Comm | 0.019907 | 0.019907 | 0.019907 | 0.0 | 3.16 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00075603 | 0.00075603 | 0.00075603 | 0.0 | 0.12 Other | | 0.0601 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 Neighbor list builds = 82 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1696197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1696197 -330.39121 -330.39121 -132.47924 25.81356 -137.2778 -285.97348 -330.39121 0 1696200 -330.39128 -330.39128 94.591545 9.315129 120.89065 153.56886 -330.39128 0 1696300 -330.39191 -330.39191 -3.1964175 6.7713976 -7.4004873 -8.9601628 -330.39191 0 1696400 -330.39192 -330.39192 0.45017129 -0.10788918 -0.20858128 1.6669843 -330.39192 0 1696500 -330.39192 -330.39192 -0.69203443 -0.81002092 -0.3303998 -0.93568259 -330.39192 0 1696600 -330.39192 -330.39192 0.0060783736 0.0014272197 0.013077483 0.0037304186 -330.39192 0 1696700 -330.39192 -330.39192 7.5402227e-06 0.00073877904 -0.0011619028 0.00044574444 -330.39192 0 1696800 -330.39192 -330.39192 -1.1164568e-07 1.8626544e-06 -4.248579e-07 -1.7727335e-06 -330.39192 0 1696900 -330.39192 -330.39192 3.9150183e-07 1.3650839e-06 6.393664e-07 -8.2994478e-07 -330.39192 0 1697000 -330.39192 -330.39192 2.873047e-08 -1.4577073e-08 3.060626e-10 1.0046242e-07 -330.39192 0 1697038 -330.39192 -330.39192 -8.2258027e-09 4.0019946e-09 -1.3817464e-08 -1.4861939e-08 -330.39192 0 Loop time of 0.690969 on 1 procs for 841 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.39121074 -330.391917853 -330.391917853 Force two-norm initial, final = 0.404557 2.66535e-11 Force max component initial, final = 0.354182 1.84077e-11 Final line search alpha, max atom move = 1 1.84077e-11 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5729 | 0.5729 | 0.5729 | 0.0 | 82.91 Neigh | 0.029407 | 0.029407 | 0.029407 | 0.0 | 4.26 Comm | 0.021214 | 0.021214 | 0.021214 | 0.0 | 3.07 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.03 Modify | 0.00081682 | 0.00081682 | 0.00081682 | 0.0 | 0.12 Other | | 0.06641 | | | 9.61 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: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 1697038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1697038 -330.42148 -330.42148 -140.99611 99.071122 -175.36208 -346.69737 -330.42148 0 1697100 -330.42251 -330.42251 12.353546 7.7381764 16.688852 12.63361 -330.42251 0 1697200 -330.42255 -330.42255 0.54278832 0.34046786 0.80414816 0.48374895 -330.42255 0 1697300 -330.42255 -330.42255 -0.37586731 -0.64846263 -0.41948257 -0.059656731 -330.42255 0 1697400 -330.42255 -330.42255 0.0047832051 -0.061762026 -0.020176768 0.096288409 -330.42255 0 1697500 -330.42255 -330.42255 -0.0013152674 0.0021192957 0.0019201846 -0.0079852824 -330.42255 0 1697600 -330.42255 -330.42255 0.00040473342 0.00023760283 0.00057108759 0.00040550984 -330.42255 0 1697700 -330.42255 -330.42255 9.6874919e-07 2.9639285e-06 -1.2361767e-06 1.1784958e-06 -330.42255 0 1697800 -330.42255 -330.42255 2.3847538e-08 8.746251e-08 -1.4542739e-08 -1.3771568e-09 -330.42255 0 1697873 -330.42255 -330.42255 3.9425988e-09 2.9346906e-09 2.5039144e-09 6.3891914e-09 -330.42255 0 Loop time of 0.706821 on 1 procs for 835 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.421477063 -330.422554103 -330.422554103 Force two-norm initial, final = 0.508392 9.65175e-12 Force max component initial, final = 0.429337 7.91299e-12 Final line search alpha, max atom move = 1 7.91299e-12 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5894 | 0.5894 | 0.5894 | 0.0 | 83.39 Neigh | 0.025752 | 0.025752 | 0.025752 | 0.0 | 3.64 Comm | 0.021873 | 0.021873 | 0.021873 | 0.0 | 3.09 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.02 Modify | 0.00091195 | 0.00091195 | 0.00091195 | 0.0 | 0.13 Other | | 0.06872 | | | 9.72 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: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 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 : 1697873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1697873 -330.45502 -330.45502 -146.91089 151.05574 -209.35162 -382.43679 -330.45502 0 1697900 -330.4562 -330.4562 2.2083013 20.915514 5.7787636 -20.069374 -330.4562 0 1698000 -330.45637 -330.45637 -8.3346094 -12.310528 -6.2827208 -6.4105796 -330.45637 0 1698100 -330.45637 -330.45637 -0.23533449 -0.02491046 -0.36534747 -0.31574554 -330.45637 0 1698200 -330.45637 -330.45637 -0.031352931 -0.14122286 0.045614622 0.0015494444 -330.45637 0 1698300 -330.45637 -330.45637 -6.4220735e-06 -5.0306431e-05 3.4986496e-05 -3.9462857e-06 -330.45637 0 1698340 -330.45637 -330.45637 3.9598865e-07 4.7445913e-05 9.9071416e-05 -0.00014532936 -330.45637 0 Loop time of 0.416565 on 1 procs for 467 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.455021676 -330.45637219 -330.45637219 Force two-norm initial, final = 0.583327 2.26209e-07 Force max component initial, final = 0.473532 1.79973e-07 Final line search alpha, max atom move = 1 1.79973e-07 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33442 | 0.33442 | 0.33442 | 0.0 | 80.28 Neigh | 0.029457 | 0.029457 | 0.029457 | 0.0 | 7.07 Comm | 0.013265 | 0.013265 | 0.013265 | 0.0 | 3.18 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00047207 | 0.00047207 | 0.00047207 | 0.0 | 0.11 Other | | 0.03886 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14792 Ave neighs/atom = 127.517 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 : 1698340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1698340 -330.48762 -330.48762 -140.33905 184.66387 -235.57811 -370.10291 -330.48762 0 1698400 -330.48885 -330.48885 -2.9471159 11.813097 -7.5032111 -13.151234 -330.48885 0 1698500 -330.48893 -330.48893 5.8679362 5.0456281 5.1145715 7.443609 -330.48893 0 1698600 -330.48893 -330.48893 0.19002798 0.10250549 0.52869656 -0.061118117 -330.48893 0 1698700 -330.48893 -330.48893 0.0013755043 -0.021171861 0.030226623 -0.0049282494 -330.48893 0 1698800 -330.48893 -330.48893 0.00064680911 0.00053758598 0.0008783312 0.00052451013 -330.48893 0 1698900 -330.48893 -330.48893 2.0559679e-06 9.8864628e-06 -4.0237632e-06 3.0520419e-07 -330.48893 0 1699000 -330.48893 -330.48893 1.1258083e-07 2.8178188e-07 -8.1136986e-08 1.3709759e-07 -330.48893 0 1699026 -330.48893 -330.48893 2.3426047e-08 3.9167103e-08 -2.6138227e-08 5.7249265e-08 -330.48893 0 Loop time of 0.601634 on 1 procs for 686 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.487618596 -330.488934425 -330.488934425 Force two-norm initial, final = 0.599767 1.35152e-10 Force max component initial, final = 0.458195 7.08868e-11 Final line search alpha, max atom move = 1 7.08868e-11 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48372 | 0.48372 | 0.48372 | 0.0 | 80.40 Neigh | 0.04023 | 0.04023 | 0.04023 | 0.0 | 6.69 Comm | 0.019263 | 0.019263 | 0.019263 | 0.0 | 3.20 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.03 Modify | 0.00072932 | 0.00072932 | 0.00072932 | 0.0 | 0.12 Other | | 0.05754 | | | 9.56 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: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 100 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1699026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1699026 -330.51358 -330.51358 -105.20139 212.85547 -247.93876 -280.52089 -330.51358 0 1699100 -330.5144 -330.5144 -1.8255193 -13.071673 4.0171525 3.5779621 -330.5144 0 1699200 -330.51442 -330.51442 0.18304006 0.72604638 1.2561197 -1.4330459 -330.51442 0 1699300 -330.51442 -330.51442 -0.14159304 -0.21227552 -0.090565338 -0.12193826 -330.51442 0 1699400 -330.51442 -330.51442 0.65038678 0.50746505 0.60585041 0.83784488 -330.51442 0 1699500 -330.51442 -330.51442 0.06221365 0.12200106 0.035813032 0.028826853 -330.51442 0 1699600 -330.51442 -330.51442 0.00068939683 0.0039986111 0.0042279183 -0.0061583389 -330.51442 0 1699700 -330.51442 -330.51442 -4.4941221e-06 -5.4205401e-05 2.2131457e-05 1.8591577e-05 -330.51442 0 1699800 -330.51442 -330.51442 -9.3207438e-08 -4.1416282e-07 2.4424843e-07 -1.0970792e-07 -330.51442 0 1699839 -330.51442 -330.51442 -1.5357904e-08 -1.4412482e-08 -1.4897877e-08 -1.6763354e-08 -330.51442 0 Loop time of 0.687359 on 1 procs for 813 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.513582094 -330.514423893 -330.514423893 Force two-norm initial, final = 0.539718 3.75514e-11 Force max component initial, final = 0.347241 2.07531e-11 Final line search alpha, max atom move = 1 2.07531e-11 Iterations, force evaluations = 813 1625 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57258 | 0.57258 | 0.57258 | 0.0 | 83.30 Neigh | 0.026442 | 0.026442 | 0.026442 | 0.0 | 3.85 Comm | 0.021058 | 0.021058 | 0.021058 | 0.0 | 3.06 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.02 Modify | 0.00082159 | 0.00082159 | 0.00082159 | 0.0 | 0.12 Other | | 0.0663 | | | 9.65 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: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 1699839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1699839 -330.52578 -330.52578 -44.908897 235.40989 -248.38538 -121.7512 -330.52578 0 1699900 -330.52604 -330.52604 -0.087945643 2.2852466 -4.3722267 1.8231432 -330.52604 0 1700000 -330.52605 -330.52605 -0.1594417 0.25272389 -0.88593807 0.15488908 -330.52605 0 1700100 -330.52605 -330.52605 0.78993885 0.88203316 0.080557523 1.4072259 -330.52605 0 1700200 -330.52605 -330.52605 -0.034119326 -0.031984153 -0.034864488 -0.035509337 -330.52605 0 1700300 -330.52605 -330.52605 -2.9220561e-05 -0.00092487486 0.0011496611 -0.00031244797 -330.52605 0 1700400 -330.52605 -330.52605 -4.7548498e-07 -1.2883465e-07 4.7568651e-06 -6.0544854e-06 -330.52605 0 1700500 -330.52605 -330.52605 -7.7071926e-09 4.3310247e-08 1.1241337e-07 -1.788452e-07 -330.52605 0 1700582 -330.52605 -330.52605 9.7832654e-09 1.480239e-08 4.0696645e-09 1.0477742e-08 -330.52605 0 Loop time of 0.589625 on 1 procs for 743 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.525777146 -330.526048781 -330.526048781 Force two-norm initial, final = 0.451386 2.95398e-11 Force max component initial, final = 0.307429 1.83136e-11 Final line search alpha, max atom move = 1 1.83136e-11 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50177 | 0.50177 | 0.50177 | 0.0 | 85.10 Neigh | 0.011984 | 0.011984 | 0.011984 | 0.0 | 2.03 Comm | 0.01766 | 0.01766 | 0.01766 | 0.0 | 3.00 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00075483 | 0.00075483 | 0.00075483 | 0.0 | 0.13 Other | | 0.05732 | | | 9.72 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: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 1700582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1700582 -330.51727 -330.51727 36.576404 248.41404 -236.5748 97.889971 -330.51727 0 1700600 -330.51749 -330.51749 -7.6002839 -17.718529 26.270075 -31.352397 -330.51749 0 1700700 -330.51752 -330.51752 -0.060150323 -0.042332547 -0.039821974 -0.098296449 -330.51752 0 1700800 -330.51752 -330.51752 0.0078177147 0.0094792134 0.042064693 -0.028090763 -330.51752 0 1700900 -330.51752 -330.51752 0.10227439 -0.0023502078 0.11197495 0.19719844 -330.51752 0 1701000 -330.51752 -330.51752 -0.00013345175 -0.00022068561 -0.00025563027 7.5960615e-05 -330.51752 0 1701100 -330.51752 -330.51752 6.6306202e-07 6.1020538e-07 8.4494737e-07 5.3403332e-07 -330.51752 0 1701122 -330.51752 -330.51752 4.323134e-09 1.7571274e-08 1.1805872e-09 -5.7824593e-09 -330.51752 0 Loop time of 0.48579 on 1 procs for 540 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 = -330.51726929 -330.517517007 -330.517517007 Force two-norm initial, final = 0.443296 2.92815e-11 Force max component initial, final = 0.30745 2.17412e-11 Final line search alpha, max atom move = 1 2.17412e-11 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40837 | 0.40837 | 0.40837 | 0.0 | 84.06 Neigh | 0.013188 | 0.013188 | 0.013188 | 0.0 | 2.71 Comm | 0.014856 | 0.014856 | 0.014856 | 0.0 | 3.06 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00059032 | 0.00059032 | 0.00059032 | 0.0 | 0.12 Other | | 0.04867 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 1701122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1701122 -330.48148 -330.48148 217.88811 315.98935 -208.87387 546.54884 -330.48148 0 1701200 -330.48409 -330.48409 -1.6618647 -4.154777 -2.8945511 2.0637339 -330.48409 0 1701300 -330.48412 -330.48412 -0.48168214 0.19824383 -1.0328945 -0.61039578 -330.48412 0 1701400 -330.48412 -330.48412 -0.46608347 -0.51164118 -0.3028028 -0.58380643 -330.48412 0 1701500 -330.48412 -330.48412 -0.044778025 -0.041063495 -0.052500441 -0.040770139 -330.48412 0 1701600 -330.48412 -330.48412 -1.2302174e-05 0.0013438715 -4.5751179e-05 -0.0013350269 -330.48412 0 1701700 -330.48412 -330.48412 6.825062e-05 -7.2552652e-05 9.4137736e-05 0.00018316677 -330.48412 0 1701715 -330.48412 -330.48412 9.0584455e-05 -0.00058166919 0.00017627675 0.00067714581 -330.48412 0 Loop time of 0.485247 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 = -330.481476957 -330.484122116 -330.484122116 Force two-norm initial, final = 0.845221 1.14153e-06 Force max component initial, final = 0.67646 8.37945e-07 Final line search alpha, max atom move = 1 8.37945e-07 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39785 | 0.39785 | 0.39785 | 0.0 | 81.99 Neigh | 0.026248 | 0.026248 | 0.026248 | 0.0 | 5.41 Comm | 0.015191 | 0.015191 | 0.015191 | 0.0 | 3.13 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.00063848 | 0.00063848 | 0.00063848 | 0.0 | 0.13 Other | | 0.04521 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 1701715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1701715 -330.41603 -330.41603 419.56987 360.83922 -167.74506 1065.6155 -330.41603 0 1701800 -330.42418 -330.42418 -9.4144302 -2.105513 -21.592903 -4.5448748 -330.42418 0 1701900 -330.42428 -330.42428 0.83734829 0.87596097 0.98032654 0.65575735 -330.42428 0 1702000 -330.42429 -330.42429 -2.5235366 -3.4986355 -5.0110924 0.93911803 -330.42429 0 1702100 -330.42429 -330.42429 -0.12585845 0.17540636 -0.6343061 0.081324378 -330.42429 0 1702200 -330.42429 -330.42429 -0.0021423326 0.021222603 -0.0040940433 -0.023555558 -330.42429 0 1702300 -330.42429 -330.42429 -0.00013940482 -0.00015843943 -0.0011027983 0.00084302326 -330.42429 0 1702400 -330.42429 -330.42429 -8.7673113e-06 -8.5268831e-05 -4.1980023e-05 0.00010094692 -330.42429 0 1702500 -330.42429 -330.42429 -6.3396268e-09 -2.4669924e-07 1.1678335e-07 1.1089701e-07 -330.42429 0 1702600 -330.42429 -330.42429 -2.226792e-08 -2.152928e-08 -2.1537354e-08 -2.3737126e-08 -330.42429 0 1702654 -330.42429 -330.42429 -9.6930681e-10 -2.3828699e-09 -2.4868019e-09 1.9617513e-09 -330.42429 0 Loop time of 0.771942 on 1 procs for 939 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.416028603 -330.424286777 -330.424286777 Force two-norm initial, final = 1.45537 6.35475e-12 Force max component initial, final = 1.31913 3.08039e-12 Final line search alpha, max atom move = 1 3.08039e-12 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63667 | 0.63667 | 0.63667 | 0.0 | 82.48 Neigh | 0.03757 | 0.03757 | 0.03757 | 0.0 | 4.87 Comm | 0.023955 | 0.023955 | 0.023955 | 0.0 | 3.10 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00087905 | 0.00087905 | 0.00087905 | 0.0 | 0.11 Other | | 0.07272 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 Neighbor list builds = 96 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1702654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1702654 -330.33077 -330.33077 508.68323 299.88554 -120.9135 1347.0776 -330.33077 0 1702700 -330.34273 -330.34273 -7.9345926 1.0560878 2.7979457 -27.657811 -330.34273 0 1702800 -330.34314 -330.34314 -0.92810994 3.854356 5.0005236 -11.639209 -330.34314 0 1702900 -330.34315 -330.34315 -0.79706787 -1.481854 -1.4201929 0.51084326 -330.34315 0 1703000 -330.34315 -330.34315 -0.25401586 -0.5526092 -0.1897579 -0.019680492 -330.34315 0 1703100 -330.34315 -330.34315 -0.012938271 0.0069932797 -0.0099877022 -0.035820391 -330.34315 0 1703200 -330.34315 -330.34315 -0.071793265 -0.012451614 -0.24664904 0.043720858 -330.34315 0 1703300 -330.34315 -330.34315 -0.072070592 -0.056952324 -0.14274916 -0.016510289 -330.34315 0 1703400 -330.34315 -330.34315 0.0098209311 0.0031150523 -0.0021309965 0.028478737 -330.34315 0 1703500 -330.34315 -330.34315 1.0788914e-05 0.00054550176 -0.00026789147 -0.00024524355 -330.34315 0 1703600 -330.34315 -330.34315 -1.7304636e-06 -4.4556299e-06 -1.8778492e-05 1.8042731e-05 -330.34315 0 1703686 -330.34315 -330.34315 -1.6124576e-06 -1.6078546e-06 -1.8785449e-06 -1.3509732e-06 -330.34315 0 Loop time of 0.893433 on 1 procs for 1032 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.33076869 -330.343153692 -330.343153692 Force two-norm initial, final = 1.77783 3.49313e-09 Force max component initial, final = 1.66804 2.32751e-09 Final line search alpha, max atom move = 1 2.32751e-09 Iterations, force evaluations = 1032 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73643 | 0.73643 | 0.73643 | 0.0 | 82.43 Neigh | 0.041949 | 0.041949 | 0.041949 | 0.0 | 4.70 Comm | 0.027877 | 0.027877 | 0.027877 | 0.0 | 3.12 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.02 Modify | 0.0010815 | 0.0010815 | 0.0010815 | 0.0 | 0.12 Other | | 0.0859 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14787 ave 14787 max 14787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14787 Ave neighs/atom = 127.474 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 : 1703686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1703686 -330.23422 -330.23422 535.99645 210.35994 -75.979566 1473.609 -330.23422 0 1703700 -330.24678 -330.24678 245.94397 127.92051 305.04214 304.86925 -330.24678 0 1703800 -330.2485 -330.2485 -4.4055643 8.5268347 -5.0893221 -16.654206 -330.2485 0 1703900 -330.24852 -330.24852 -2.8330828 -3.1519729 -1.9521055 -3.39517 -330.24852 0 1704000 -330.24852 -330.24852 -0.85128842 -0.13040712 -0.28866161 -2.1347965 -330.24852 0 1704100 -330.24852 -330.24852 0.31197918 -0.019622187 0.26159937 0.69396035 -330.24852 0 1704200 -330.24852 -330.24852 0.07117369 0.057645255 0.096913638 0.058962177 -330.24852 0 1704300 -330.24852 -330.24852 0.070699189 0.13982515 0.11031224 -0.03803983 -330.24852 0 1704400 -330.24852 -330.24852 0.044702229 0.088989659 0.22334084 -0.17822381 -330.24852 0 1704500 -330.24852 -330.24852 0.00024675278 0.00065102102 -0.0039983472 0.0040875845 -330.24852 0 1704545 -330.24852 -330.24852 -0.0001012503 1.9318545e-06 0.00099243838 -0.0012981211 -330.24852 0 Loop time of 0.736949 on 1 procs for 859 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.234215328 -330.248520205 -330.248520205 Force two-norm initial, final = 1.91593 3.24065e-06 Force max component initial, final = 1.82536 1.60744e-06 Final line search alpha, max atom move = 1 1.60744e-06 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60261 | 0.60261 | 0.60261 | 0.0 | 81.77 Neigh | 0.041259 | 0.041259 | 0.041259 | 0.0 | 5.60 Comm | 0.022823 | 0.022823 | 0.022823 | 0.0 | 3.10 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.03 Modify | 0.00084996 | 0.00084996 | 0.00084996 | 0.0 | 0.12 Other | | 0.06921 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 Neighbor list builds = 106 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1704545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1704545 -330.13346 -330.13346 541.20396 139.41819 -32.85564 1517.0493 -330.13346 0 1704600 -330.14784 -330.14784 -11.235363 -23.113897 -18.850229 8.2580372 -330.14784 0 1704700 -330.14813 -330.14813 1.5821869 -4.0624898 6.4534613 2.3555891 -330.14813 0 1704800 -330.14813 -330.14813 0.16014423 0.9123432 -2.197659 1.7657485 -330.14813 0 1704900 -330.14813 -330.14813 -0.20902976 -0.55591144 0.2504456 -0.32162343 -330.14813 0 1705000 -330.14813 -330.14813 0.16349243 0.18909682 -0.059367415 0.36074788 -330.14813 0 1705100 -330.14813 -330.14813 0.00088309061 0.0010245164 0.00019661088 0.0014281446 -330.14813 0 1705200 -330.14813 -330.14813 0.00088163367 -0.00062763298 0.0033033176 -3.078362e-05 -330.14813 0 1705300 -330.14813 -330.14813 4.4651545e-06 4.8542075e-06 4.4463778e-06 4.0948781e-06 -330.14813 0 1705349 -330.14813 -330.14813 1.3743961e-09 4.1866126e-08 -1.5986564e-09 -3.6144281e-08 -330.14813 0 Loop time of 0.643044 on 1 procs for 804 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.133460693 -330.148131361 -330.148131361 Force two-norm initial, final = 1.95958 1.53505e-10 Force max component initial, final = 1.87988 5.19119e-11 Final line search alpha, max atom move = 1 5.19119e-11 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53207 | 0.53207 | 0.53207 | 0.0 | 82.74 Neigh | 0.03028 | 0.03028 | 0.03028 | 0.0 | 4.71 Comm | 0.019767 | 0.019767 | 0.019767 | 0.0 | 3.07 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.0007782 | 0.0007782 | 0.0007782 | 0.0 | 0.12 Other | | 0.06001 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14724 ave 14724 max 14724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14724 Ave neighs/atom = 126.931 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 : 1705349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1705349 -330.03503 -330.03503 536.02615 98.177293 5.53562 1504.3655 -330.03503 0 1705400 -330.04863 -330.04863 -125.96262 -84.630363 -135.71036 -157.54714 -330.04863 0 1705500 -330.04896 -330.04896 -1.5460727 0.17739681 -3.180498 -1.6351169 -330.04896 0 1705600 -330.04896 -330.04896 -1.1363566 -1.3647813 0.32623409 -2.3705226 -330.04896 0 1705700 -330.04896 -330.04896 -0.73444638 -1.1507243 -0.20554131 -0.84707357 -330.04896 0 1705800 -330.04896 -330.04896 -0.12337002 -0.20918171 0.11248596 -0.27341431 -330.04896 0 1705900 -330.04896 -330.04896 -0.098198728 0.097200335 -0.30405536 -0.087741161 -330.04896 0 1706000 -330.04896 -330.04896 -0.070446179 -0.22601022 -0.06418006 0.078851744 -330.04896 0 1706043 -330.04896 -330.04896 0.01925093 0.0252245 -0.01543166 0.047959949 -330.04896 0 Loop time of 0.640815 on 1 procs for 694 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.035030192 -330.048959986 -330.048959986 Force two-norm initial, final = 1.93798 7.97867e-05 Force max component initial, final = 1.86489 5.94397e-05 Final line search alpha, max atom move = 1 5.94397e-05 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50932 | 0.50932 | 0.50932 | 0.0 | 79.48 Neigh | 0.049087 | 0.049087 | 0.049087 | 0.0 | 7.66 Comm | 0.021002 | 0.021002 | 0.021002 | 0.0 | 3.28 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.0008316 | 0.0008316 | 0.0008316 | 0.0 | 0.13 Other | | 0.06043 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 111 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 : 1706043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1706043 -329.94389 -329.94389 510.23604 65.479479 28.971926 1436.2567 -329.94389 0 1706100 -329.95596 -329.95596 0.59660821 24.030428 -15.882385 -6.358218 -329.95596 0 1706200 -329.95616 -329.95616 -3.8250745 -8.5806403 -0.83569767 -2.0588857 -329.95616 0 1706300 -329.95617 -329.95617 0.15001352 -0.52568909 1.4770346 -0.50130491 -329.95617 0 1706400 -329.95617 -329.95617 -1.3725664 -1.4974685 -1.0393396 -1.5808912 -329.95617 0 1706500 -329.95617 -329.95617 -0.32457878 -0.45695302 -0.30294954 -0.21383377 -329.95617 0 1706600 -329.95617 -329.95617 -0.042697811 -0.090516283 -0.049579862 0.012002712 -329.95617 0 1706700 -329.95617 -329.95617 -0.25067372 -0.27907144 -0.11851178 -0.35443794 -329.95617 0 1706800 -329.95617 -329.95617 -0.10094991 -0.0098336986 -0.057546291 -0.23546976 -329.95617 0 1706900 -329.95617 -329.95617 0.0029345768 0.021889315 -0.016953665 0.0038680809 -329.95617 0 1707000 -329.95617 -329.95617 0.00032144632 0.00041016672 -0.00091314198 0.0014673142 -329.95617 0 1707100 -329.95617 -329.95617 -0.0010720847 -0.0010934646 -0.0010770373 -0.0010457521 -329.95617 0 1707200 -329.95617 -329.95617 -2.087432e-08 7.412392e-08 -2.9301825e-07 1.5627137e-07 -329.95617 0 1707226 -329.95617 -329.95617 -1.3278991e-08 -1.8597568e-08 -6.0289102e-09 -1.5210494e-08 -329.95617 0 Loop time of 1.01796 on 1 procs for 1183 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.943889992 -329.956170526 -329.956170526 Force two-norm initial, final = 1.84753 6.85416e-11 Force max component initial, final = 1.78118 2.30775e-11 Final line search alpha, max atom move = 1 2.30775e-11 Iterations, force evaluations = 1183 2366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83767 | 0.83767 | 0.83767 | 0.0 | 82.29 Neigh | 0.049192 | 0.049192 | 0.049192 | 0.0 | 4.83 Comm | 0.031607 | 0.031607 | 0.031607 | 0.0 | 3.10 Output | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.02 Modify | 0.0012925 | 0.0012925 | 0.0012925 | 0.0 | 0.13 Other | | 0.09796 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 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 : 1707226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1707226 -329.86225 -329.86225 457.48824 21.618578 33.55937 1317.2868 -329.86225 0 1707300 -329.87221 -329.87221 -19.55729 9.7932835 -25.74614 -42.719014 -329.87221 0 1707400 -329.8723 -329.8723 -1.2425257 -1.0486552 -0.47202112 -2.2069007 -329.8723 0 1707500 -329.87231 -329.87231 -1.6710631 -0.83476715 -2.9465731 -1.231849 -329.87231 0 1707600 -329.87231 -329.87231 -0.14727365 -0.10968808 -0.19602665 -0.13610623 -329.87231 0 1707700 -329.87231 -329.87231 0.041351454 0.061283156 0.016345405 0.046425801 -329.87231 0 1707800 -329.87231 -329.87231 0.0051946051 -0.0077970986 0.013320117 0.010060797 -329.87231 0 1707900 -329.87231 -329.87231 0.00056323369 0.0027695836 0.001079156 -0.0021590385 -329.87231 0 1708000 -329.87231 -329.87231 -3.7950826e-07 -5.0620046e-06 -4.4995963e-06 8.4230761e-06 -329.87231 0 1708096 -329.87231 -329.87231 4.5956571e-08 6.6086462e-08 4.2782705e-08 2.9000546e-08 -329.87231 0 Loop time of 0.732129 on 1 procs for 870 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.862248827 -329.872306939 -329.872306939 Force two-norm initial, final = 1.69244 1.1409e-10 Force max component initial, final = 1.63429 8.20342e-11 Final line search alpha, max atom move = 1 8.20342e-11 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59885 | 0.59885 | 0.59885 | 0.0 | 81.80 Neigh | 0.040469 | 0.040469 | 0.040469 | 0.0 | 5.53 Comm | 0.023017 | 0.023017 | 0.023017 | 0.0 | 3.14 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.02 Modify | 0.00097561 | 0.00097561 | 0.00097561 | 0.0 | 0.13 Other | | 0.06867 | | | 9.38 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: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 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 : 1708096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1708096 -329.79021 -329.79021 391.60029 -22.912204 29.971575 1167.7415 -329.79021 0 1708100 -329.79227 -329.79227 -341.22315 -706.57377 -871.92443 554.82875 -329.79227 0 1708200 -329.79794 -329.79794 2.0582797 2.9407039 3.1660176 0.06811756 -329.79794 0 1708300 -329.79796 -329.79796 -0.62291185 1.3193147 -1.792084 -1.3959663 -329.79796 0 1708400 -329.79796 -329.79796 -0.27412117 -0.94837103 -0.78182417 0.9078317 -329.79796 0 1708500 -329.79796 -329.79796 0.13736192 0.27928717 0.11720871 0.015589871 -329.79796 0 1708600 -329.79796 -329.79796 0.21515622 -0.30061873 0.49891638 0.44717101 -329.79796 0 1708700 -329.79796 -329.79796 0.048431362 0.077426926 0.0037261769 0.064140983 -329.79796 0 1708800 -329.79796 -329.79796 0.039596616 0.66379449 -0.38574126 -0.15926338 -329.79796 0 1708900 -329.79796 -329.79796 0.014291971 -0.020648342 0.0096289248 0.05389533 -329.79796 0 1709000 -329.79796 -329.79796 0.0021807168 0.0046417897 -0.0013032666 0.0032036273 -329.79796 0 1709100 -329.79796 -329.79796 0.0010395122 0.00045078825 0.00061910699 0.0020486414 -329.79796 0 1709200 -329.79796 -329.79796 8.6186115e-07 2.6819107e-06 -8.1282203e-07 7.1649474e-07 -329.79796 0 1709300 -329.79796 -329.79796 -1.153268e-09 1.0728493e-08 -1.2332091e-08 -1.8562054e-09 -329.79796 0 1709311 -329.79796 -329.79796 -1.4896652e-08 -1.6839441e-08 -1.2737349e-08 -1.5113166e-08 -329.79796 0 Loop time of 1.03996 on 1 procs for 1215 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.790206045 -329.797960542 -329.797960542 Force two-norm initial, final = 1.49988 3.46266e-11 Force max component initial, final = 1.44929 2.09095e-11 Final line search alpha, max atom move = 1 2.09095e-11 Iterations, force evaluations = 1215 2430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87405 | 0.87405 | 0.87405 | 0.0 | 84.05 Neigh | 0.030116 | 0.030116 | 0.030116 | 0.0 | 2.90 Comm | 0.03144 | 0.03144 | 0.03144 | 0.0 | 3.02 Output | 0.0002346 | 0.0002346 | 0.0002346 | 0.0 | 0.02 Modify | 0.0012553 | 0.0012553 | 0.0012553 | 0.0 | 0.12 Other | | 0.1029 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 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 : 1709311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1709311 -329.72743 -329.72743 327.81353 -51.079879 28.851636 1005.6688 -329.72743 0 1709400 -329.73306 -329.73306 10.346568 5.6550126 15.533814 9.8508762 -329.73306 0 1709500 -329.73312 -329.73312 -0.69750348 0.29947503 -0.58669664 -1.8052888 -329.73312 0 1709600 -329.73312 -329.73312 0.16535006 0.15691443 0.14106848 0.19806726 -329.73312 0 1709700 -329.73312 -329.73312 0.00014030364 -0.003012843 0.0016567439 0.00177701 -329.73312 0 1709800 -329.73312 -329.73312 -1.2688488e-07 -3.8220781e-07 3.2820876e-06 -3.2805344e-06 -329.73312 0 1709858 -329.73312 -329.73312 -5.4915781e-09 -9.797912e-09 2.0263904e-09 -8.7032127e-09 -329.73312 0 Loop time of 0.478608 on 1 procs for 547 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.727433756 -329.733121616 -329.733121616 Force two-norm initial, final = 1.29284 4.07886e-11 Force max component initial, final = 1.24853 1.21692e-11 Final line search alpha, max atom move = 1 1.21692e-11 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3898 | 0.3898 | 0.3898 | 0.0 | 81.44 Neigh | 0.027211 | 0.027211 | 0.027211 | 0.0 | 5.69 Comm | 0.015071 | 0.015071 | 0.015071 | 0.0 | 3.15 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00056815 | 0.00056815 | 0.00056815 | 0.0 | 0.12 Other | | 0.04585 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1709858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1709858 -329.67394 -329.67394 270.53196 -59.155223 31.654401 839.09671 -329.67394 0 1709900 -329.67775 -329.67775 8.6791861 10.437969 12.142947 3.4566421 -329.67775 0 1710000 -329.67788 -329.67788 -4.1289728 -1.1871161 -5.2807788 -5.9190236 -329.67788 0 1710100 -329.67789 -329.67789 0.049972387 -0.17541067 -0.075907393 0.40123522 -329.67789 0 1710200 -329.67789 -329.67789 0.010559831 0.098842819 0.040414818 -0.10757814 -329.67789 0 1710300 -329.67789 -329.67789 -0.021832882 -0.014554381 -0.033675538 -0.017268729 -329.67789 0 1710400 -329.67789 -329.67789 -0.00023800102 0.0012931046 -0.0025955051 0.00058839749 -329.67789 0 1710500 -329.67789 -329.67789 0.012815433 0.013694409 0.012750077 0.012001814 -329.67789 0 1710587 -329.67789 -329.67789 -1.1247981e-06 0.00037720818 0.0012263479 -0.0016069305 -329.67789 0 Loop time of 0.617889 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 = -329.673940382 -329.677887181 -329.677887181 Force two-norm initial, final = 1.08008 2.57778e-06 Force max component initial, final = 1.04202 1.99537e-06 Final line search alpha, max atom move = 1 1.99537e-06 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50987 | 0.50987 | 0.50987 | 0.0 | 82.52 Neigh | 0.027804 | 0.027804 | 0.027804 | 0.0 | 4.50 Comm | 0.019282 | 0.019282 | 0.019282 | 0.0 | 3.12 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00073218 | 0.00073218 | 0.00073218 | 0.0 | 0.12 Other | | 0.06006 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 Neighbor list builds = 73 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 : 1710587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1710587 -329.63003 -329.63003 218.43976 -50.116409 34.414909 671.02078 -329.63003 0 1710600 -329.63228 -329.63228 -19.634652 -20.313443 -37.902299 -0.68821267 -329.63228 0 1710700 -329.63257 -329.63257 0.47213122 -0.99878374 0.16611092 2.2490665 -329.63257 0 1710800 -329.63257 -329.63257 -1.7364257 -1.2006365 -0.75002736 -3.2586134 -329.63257 0 1710900 -329.63257 -329.63257 -0.14991725 -0.097927075 -0.27081548 -0.081009189 -329.63257 0 1711000 -329.63257 -329.63257 0.0079656615 0.0060254608 0.010384539 0.0074869843 -329.63257 0 1711100 -329.63257 -329.63257 1.6797555e-06 7.7261666e-06 -2.953824e-06 2.6692394e-07 -329.63257 0 1711101 -329.63257 -329.63257 -1.2222359e-06 -2.6835137e-06 -4.4063142e-06 3.4231201e-06 -329.63257 0 Loop time of 0.434002 on 1 procs for 514 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.630033698 -329.632568853 -329.632568853 Force two-norm initial, final = 0.864456 1.60889e-08 Force max component initial, final = 0.833484 5.47394e-09 Final line search alpha, max atom move = 1 5.47394e-09 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35247 | 0.35247 | 0.35247 | 0.0 | 81.21 Neigh | 0.025724 | 0.025724 | 0.025724 | 0.0 | 5.93 Comm | 0.013939 | 0.013939 | 0.013939 | 0.0 | 3.21 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.03 Modify | 0.00051665 | 0.00051665 | 0.00051665 | 0.0 | 0.12 Other | | 0.04124 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14673 ave 14673 max 14673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14673 Ave neighs/atom = 126.491 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 : 1711101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1711101 -329.59625 -329.59625 170.58889 -25.273708 33.213681 503.82669 -329.59625 0 1711200 -329.59769 -329.59769 -1.75988 -1.242064 -2.6903559 -1.34722 -329.59769 0 1711300 -329.5977 -329.5977 0.0046535861 0.15598184 -0.038291893 -0.10372919 -329.5977 0 1711400 -329.5977 -329.5977 0.071831531 0.014855618 0.19854446 0.0020945151 -329.5977 0 1711500 -329.5977 -329.5977 -0.0015979743 -0.002169417 -0.0023881788 -0.00023632732 -329.5977 0 1711511 -329.5977 -329.5977 -0.017565321 -0.018724725 -0.016237962 -0.017733277 -329.5977 0 Loop time of 0.356423 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 = -329.596249812 -329.597696901 -329.597696901 Force two-norm initial, final = 0.648736 3.81146e-05 Force max component initial, final = 0.625929 2.32676e-05 Final line search alpha, max atom move = 1 2.32676e-05 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27771 | 0.27771 | 0.27771 | 0.0 | 77.91 Neigh | 0.033926 | 0.033926 | 0.033926 | 0.0 | 9.52 Comm | 0.012052 | 0.012052 | 0.012052 | 0.0 | 3.38 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.00040913 | 0.00040913 | 0.00040913 | 0.0 | 0.11 Other | | 0.03225 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14655 ave 14655 max 14655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14655 Ave neighs/atom = 126.336 Neighbor list builds = 80 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1711511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1711511 -329.57341 -329.57341 122.89917 5.7395941 26.267944 336.68997 -329.57341 0 1711600 -329.57407 -329.57407 -2.1648611 -2.0133291 -2.5139226 -1.9673314 -329.57407 0 1711700 -329.57407 -329.57407 -0.81412167 0.46565177 -1.5523649 -1.3556519 -329.57407 0 1711800 -329.57407 -329.57407 -0.68227068 -1.1639179 -1.3385981 0.45570396 -329.57407 0 1711900 -329.57408 -329.57408 -1.5380638 -0.77072057 -1.8153743 -2.0280964 -329.57408 0 1712000 -329.57408 -329.57408 -0.016038749 -0.057638526 0.059166673 -0.049644392 -329.57408 0 1712100 -329.57408 -329.57408 -0.00072208321 -0.0009227064 -2.1477246e-05 -0.001222066 -329.57408 0 1712200 -329.57408 -329.57408 -0.00078302099 -0.00054306206 -0.0013056115 -0.00050038938 -329.57408 0 1712300 -329.57408 -329.57408 -1.4769204e-07 1.5558039e-06 -2.7540726e-06 7.5519258e-07 -329.57408 0 1712314 -329.57408 -329.57408 5.4521416e-07 7.3124456e-07 2.2525815e-07 6.7913976e-07 -329.57408 0 Loop time of 0.649678 on 1 procs for 803 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.573412477 -329.574075166 -329.574075166 Force two-norm initial, final = 0.433609 1.29276e-09 Force max component initial, final = 0.418351 9.08718e-10 Final line search alpha, max atom move = 1 9.08718e-10 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54363 | 0.54363 | 0.54363 | 0.0 | 83.68 Neigh | 0.021883 | 0.021883 | 0.021883 | 0.0 | 3.37 Comm | 0.020221 | 0.020221 | 0.020221 | 0.0 | 3.11 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00080991 | 0.00080991 | 0.00080991 | 0.0 | 0.12 Other | | 0.06299 | | | 9.70 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: 14651 ave 14651 max 14651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14651 Ave neighs/atom = 126.302 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 : 1712314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1712314 -329.56238 -329.56238 64.938536 17.177643 13.696588 163.94138 -329.56238 0 1712400 -329.56255 -329.56255 2.3118937 1.9502426 4.6227912 0.36264721 -329.56255 0 1712500 -329.56255 -329.56255 -0.1920081 -0.72774727 0.42596108 -0.27423809 -329.56255 0 1712600 -329.56255 -329.56255 -0.52987255 -0.11536678 -1.1548372 -0.31941363 -329.56255 0 1712700 -329.56255 -329.56255 -0.0070775611 0.15690626 -0.2205656 0.042426655 -329.56255 0 1712800 -329.56255 -329.56255 -0.051589094 -0.046769826 -0.03735945 -0.070638006 -329.56255 0 1712900 -329.56255 -329.56255 -0.00064929337 -0.0024334267 0.0067834802 -0.0062979336 -329.56255 0 1713000 -329.56255 -329.56255 -1.9089297e-05 -0.0021437466 0.0012406466 0.0008458321 -329.56255 0 1713100 -329.56255 -329.56255 -1.2022281e-08 3.7820158e-08 -6.9042072e-08 -4.8449293e-09 -329.56255 0 1713186 -329.56255 -329.56255 -3.9712512e-09 -8.8569103e-08 -4.2021288e-09 8.0857478e-08 -329.56255 0 Loop time of 0.717387 on 1 procs for 872 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.562384002 -329.562554995 -329.562554995 Force two-norm initial, final = 0.212752 1.55134e-10 Force max component initial, final = 0.203727 1.10069e-10 Final line search alpha, max atom move = 1 1.10069e-10 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60998 | 0.60998 | 0.60998 | 0.0 | 85.03 Neigh | 0.011807 | 0.011807 | 0.011807 | 0.0 | 1.65 Comm | 0.021453 | 0.021453 | 0.021453 | 0.0 | 2.99 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00096393 | 0.00096393 | 0.00096393 | 0.0 | 0.13 Other | | 0.07304 | | | 10.18 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: 14655 ave 14655 max 14655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14655 Ave neighs/atom = 126.336 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 : 1713186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1713186 -329.56359 -329.56359 -6.0282988 -1.0509756 -2.4352879 -14.598633 -329.56359 0 1713200 -329.56361 -329.56361 -2.27533 -4.4626543 -2.1671673 -0.19616852 -329.56361 0 1713300 -329.56361 -329.56361 0.46568885 1.8035903 -0.62406511 0.21754141 -329.56361 0 1713400 -329.56361 -329.56361 0.43961784 0.25396947 0.78141371 0.28347034 -329.56361 0 1713500 -329.56361 -329.56361 0.20469263 0.17674413 0.3617062 0.075627563 -329.56361 0 1713600 -329.56361 -329.56361 -0.017592364 0.046462059 0.065737582 -0.16497673 -329.56361 0 1713700 -329.56361 -329.56361 -0.00091710746 -0.0012423503 -0.0015021225 -6.8496184e-06 -329.56361 0 1713707 -329.56361 -329.56361 -4.8587992e-06 -0.00039453848 -0.00012656922 0.00050653131 -329.56361 0 Loop time of 0.410152 on 1 procs for 521 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.56359198 -329.563607878 -329.563607878 Force two-norm initial, final = 0.0248429 1.11357e-06 Force max component initial, final = 0.0181426 6.29496e-07 Final line search alpha, max atom move = 1 6.29496e-07 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35103 | 0.35103 | 0.35103 | 0.0 | 85.59 Neigh | 0.0051632 | 0.0051632 | 0.0051632 | 0.0 | 1.26 Comm | 0.012267 | 0.012267 | 0.012267 | 0.0 | 2.99 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.03 Modify | 0.00051928 | 0.00051928 | 0.00051928 | 0.0 | 0.13 Other | | 0.04104 | | | 10.01 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: 14655 ave 14655 max 14655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14655 Ave neighs/atom = 126.336 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 : 1713707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1713707 -329.57698 -329.57698 -73.93272 -16.792463 -18.439374 -186.56632 -329.57698 0 1713800 -329.5772 -329.5772 0.41355324 1.8100698 1.3334882 -1.9028982 -329.5772 0 1713900 -329.5772 -329.5772 -0.020119512 -0.053129769 0.086744272 -0.093973039 -329.5772 0 1714000 -329.5772 -329.5772 0.0059541916 -0.0027948533 0.026182187 -0.0055247594 -329.5772 0 1714054 -329.5772 -329.5772 0.00039860135 -0.0016974937 0.0031987422 -0.00030544446 -329.5772 0 Loop time of 0.296683 on 1 procs for 347 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.576979447 -329.577204744 -329.577204744 Force two-norm initial, final = 0.241959 5.30151e-06 Force max component initial, final = 0.231856 3.97499e-06 Final line search alpha, max atom move = 1 3.97499e-06 Iterations, force evaluations = 347 694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24084 | 0.24084 | 0.24084 | 0.0 | 81.18 Neigh | 0.01705 | 0.01705 | 0.01705 | 0.0 | 5.75 Comm | 0.0095108 | 0.0095108 | 0.0095108 | 0.0 | 3.21 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.02 Modify | 0.00035119 | 0.00035119 | 0.00035119 | 0.0 | 0.12 Other | | 0.02888 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14667 ave 14667 max 14667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14667 Ave neighs/atom = 126.44 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 : 1714054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1714054 -329.60208 -329.60208 -125.33154 -2.6563595 -30.688467 -342.6498 -329.60208 0 1714100 -329.60279 -329.60279 -1.3965653 7.8669685 -4.9297338 -7.1269307 -329.60279 0 1714200 -329.60282 -329.60282 -1.9690409 -3.1686948 4.5881706 -7.3265984 -329.60282 0 1714300 -329.60282 -329.60282 -0.5004765 -0.61981594 0.055275552 -0.93688911 -329.60282 0 1714400 -329.60282 -329.60282 -0.0862899 0.56825388 -1.4112534 0.58412981 -329.60282 0 1714500 -329.60282 -329.60282 0.043810168 -0.039723023 0.1781799 -0.0070263743 -329.60282 0 1714600 -329.60282 -329.60282 0.00096961166 0.000178851 -0.0022575773 0.0049875613 -329.60282 0 1714700 -329.60282 -329.60282 2.8851054e-05 -4.4830403e-05 0.00030369984 -0.00017231627 -329.60282 0 1714800 -329.60282 -329.60282 5.6479295e-07 1.0658933e-06 9.5361547e-07 -3.2512989e-07 -329.60282 0 1714896 -329.60282 -329.60282 1.4967117e-09 5.8352464e-09 6.7708335e-09 -8.1159448e-09 -329.60282 0 Loop time of 0.686155 on 1 procs for 842 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.602081494 -329.602821742 -329.602821742 Force two-norm initial, final = 0.441774 1.87611e-11 Force max component initial, final = 0.425799 1.00854e-11 Final line search alpha, max atom move = 1 1.00854e-11 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56833 | 0.56833 | 0.56833 | 0.0 | 82.83 Neigh | 0.027692 | 0.027692 | 0.027692 | 0.0 | 4.04 Comm | 0.021616 | 0.021616 | 0.021616 | 0.0 | 3.15 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.00086856 | 0.00086856 | 0.00086856 | 0.0 | 0.13 Other | | 0.06748 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14667 ave 14667 max 14667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14667 Ave neighs/atom = 126.44 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 : 1714896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1714896 -329.63813 -329.63813 -166.16597 26.536612 -37.124812 -487.9097 -329.63813 0 1714900 -329.63862 -329.63862 -403.22325 -692.0601 -422.66878 -94.94087 -329.63862 0 1715000 -329.63964 -329.63964 3.4575064 -1.1745425 6.8665027 4.6805589 -329.63964 0 1715100 -329.63965 -329.63965 0.0057906022 0.3239268 1.1654355 -1.4719905 -329.63965 0 1715200 -329.63965 -329.63965 0.009949483 0.063530508 -0.12652541 0.092843354 -329.63965 0 1715300 -329.63965 -329.63965 0.087259288 0.08854907 0.080262021 0.092966772 -329.63965 0 1715400 -329.63965 -329.63965 0.00077478835 0.001794948 0.0007713522 -0.00024193516 -329.63965 0 1715500 -329.63965 -329.63965 3.8369749e-08 1.3177625e-06 1.1385287e-06 -2.3411819e-06 -329.63965 0 1715568 -329.63965 -329.63965 1.8222162e-06 1.1965241e-06 1.534153e-06 2.7359714e-06 -329.63965 0 Loop time of 0.543283 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 = -329.63813115 -329.639647583 -329.639647583 Force two-norm initial, final = 0.629007 4.17449e-09 Force max component initial, final = 0.606235 3.39957e-09 Final line search alpha, max atom move = 1 3.39957e-09 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43638 | 0.43638 | 0.43638 | 0.0 | 80.32 Neigh | 0.03712 | 0.03712 | 0.03712 | 0.0 | 6.83 Comm | 0.017618 | 0.017618 | 0.017618 | 0.0 | 3.24 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00070977 | 0.00070977 | 0.00070977 | 0.0 | 0.13 Other | | 0.05133 | | | 9.45 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: 14663 ave 14663 max 14663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14663 Ave neighs/atom = 126.405 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 : 1715568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1715568 -329.68451 -329.68451 -207.57416 46.099292 -37.584861 -631.2369 -329.68451 0 1715600 -329.68697 -329.68697 7.8437926 13.229708 7.1861076 3.1155622 -329.68697 0 1715700 -329.68708 -329.68708 0.34215252 -0.10387596 2.5440189 -1.4136854 -329.68708 0 1715800 -329.68708 -329.68708 0.93883665 -1.3146151 3.2314285 0.89969655 -329.68708 0 1715900 -329.68708 -329.68708 -0.040202082 -0.2084555 0.21000993 -0.12216068 -329.68708 0 1716000 -329.68708 -329.68708 0.00026402242 7.8597906e-05 -0.00093950474 0.0016529741 -329.68708 0 1716100 -329.68708 -329.68708 -0.00039109523 -0.00037943925 -0.00036849288 -0.00042535357 -329.68708 0 1716200 -329.68708 -329.68708 1.7920445e-06 4.9813124e-06 7.5729506e-06 -7.1781295e-06 -329.68708 0 1716300 -329.68708 -329.68708 -3.0169244e-07 -7.1701592e-07 -6.7211892e-07 4.8405753e-07 -329.68708 0 1716400 -329.68708 -329.68708 -4.4683397e-09 -8.0210149e-09 1.5700311e-08 -2.1084315e-08 -329.68708 0 1716431 -329.68708 -329.68708 -8.6750958e-09 -2.4850723e-08 2.5948467e-08 -2.7123031e-08 -329.68708 0 Loop time of 0.691502 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 = -329.684508204 -329.687084886 -329.687084886 Force two-norm initial, final = 0.813483 5.92518e-11 Force max component initial, final = 0.784195 3.36973e-11 Final line search alpha, max atom move = 1 3.36973e-11 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57772 | 0.57772 | 0.57772 | 0.0 | 83.55 Neigh | 0.023643 | 0.023643 | 0.023643 | 0.0 | 3.42 Comm | 0.021348 | 0.021348 | 0.021348 | 0.0 | 3.09 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.03 Modify | 0.0008657 | 0.0008657 | 0.0008657 | 0.0 | 0.13 Other | | 0.06774 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14660 ave 14660 max 14660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14660 Ave neighs/atom = 126.379 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 : 1716431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1716431 -329.74103 -329.74103 -253.25968 49.176439 -33.664639 -775.29085 -329.74103 0 1716500 -329.74492 -329.74492 15.550569 -4.8556069 35.730534 15.776778 -329.74492 0 1716600 -329.74498 -329.74498 -4.2822928 -4.0511333 -5.6068617 -3.1888835 -329.74498 0 1716700 -329.74498 -329.74498 0.32955379 0.88420323 -0.63936982 0.74382796 -329.74498 0 1716800 -329.74498 -329.74498 -0.23917826 -0.82882353 0.14295265 -0.031663898 -329.74498 0 1716900 -329.74498 -329.74498 0.036326409 0.032889023 0.039641938 0.036448267 -329.74498 0 1717000 -329.74498 -329.74498 -0.00098788858 0.0004039682 -0.0018685031 -0.0014991308 -329.74498 0 1717100 -329.74498 -329.74498 1.5439877e-05 -6.0752056e-05 -1.8724182e-05 0.00012579587 -329.74498 0 1717200 -329.74498 -329.74498 -2.3864083e-08 -1.7835262e-08 -2.7066385e-08 -2.6690602e-08 -329.74498 0 1717292 -329.74498 -329.74498 4.2225946e-09 9.1882071e-09 2.4944077e-09 9.8516901e-10 -329.74498 0 Loop time of 0.724269 on 1 procs for 861 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.741025766 -329.744978753 -329.744978753 Force two-norm initial, final = 0.997235 1.3134e-11 Force max component initial, final = 0.962964 1.14081e-11 Final line search alpha, max atom move = 1 1.14081e-11 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60294 | 0.60294 | 0.60294 | 0.0 | 83.25 Neigh | 0.025916 | 0.025916 | 0.025916 | 0.0 | 3.58 Comm | 0.022644 | 0.022644 | 0.022644 | 0.0 | 3.13 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.00090027 | 0.00090027 | 0.00090027 | 0.0 | 0.12 Other | | 0.07169 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14675 ave 14675 max 14675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14675 Ave neighs/atom = 126.509 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 : 1717292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1717292 -329.80791 -329.80791 -303.10699 36.611011 -29.17186 -916.76013 -329.80791 0 1717300 -329.81232 -329.81232 20.954639 60.383204 16.927501 -14.446788 -329.81232 0 1717400 -329.81353 -329.81353 -0.058581087 -0.59199848 3.3607016 -2.9444464 -329.81353 0 1717500 -329.81355 -329.81355 -0.1659467 1.7922281 -0.44043983 -1.8496283 -329.81355 0 1717600 -329.81355 -329.81355 -0.016125657 -0.066074224 0.024105696 -0.006408442 -329.81355 0 1717700 -329.81355 -329.81355 -6.4962235e-05 0.00056709109 -0.0011585943 0.00039661652 -329.81355 0 1717800 -329.81355 -329.81355 -9.9925837e-07 -1.2282164e-06 -8.1099855e-07 -9.5856015e-07 -329.81355 0 1717900 -329.81355 -329.81355 -2.2173805e-11 -8.2607402e-09 -6.2215327e-09 1.4415752e-08 -329.81355 0 1717943 -329.81355 -329.81355 1.4244278e-08 4.0246267e-09 1.4401448e-08 2.4306758e-08 -329.81355 0 Loop time of 0.547574 on 1 procs for 651 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 = -329.807910257 -329.813554392 -329.813554392 Force two-norm initial, final = 1.17693 3.61661e-11 Force max component initial, final = 1.1384 3.01869e-11 Final line search alpha, max atom move = 1 3.01869e-11 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44275 | 0.44275 | 0.44275 | 0.0 | 80.86 Neigh | 0.034678 | 0.034678 | 0.034678 | 0.0 | 6.33 Comm | 0.017616 | 0.017616 | 0.017616 | 0.0 | 3.22 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00062895 | 0.00062895 | 0.00062895 | 0.0 | 0.11 Other | | 0.05178 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14694 ave 14694 max 14694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14694 Ave neighs/atom = 126.672 Neighbor list builds = 92 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1717943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1717943 -329.88565 -329.88565 -354.98899 8.5847361 -27.988411 -1045.5633 -329.88565 0 1718000 -329.89306 -329.89306 -4.5750577 -1.0519711 -19.555237 6.8820349 -329.89306 0 1718100 -329.8932 -329.8932 -1.7000559 -2.358899 -1.9709876 -0.77028125 -329.8932 0 1718200 -329.89321 -329.89321 0.9814972 2.1245418 -0.032519607 0.85246938 -329.89321 0 1718300 -329.89321 -329.89321 -0.50720173 -0.59062028 -0.46745419 -0.46353071 -329.89321 0 1718400 -329.89321 -329.89321 -0.052189115 -0.062112805 -0.052126006 -0.042328534 -329.89321 0 1718440 -329.89321 -329.89321 -0.0002291504 0.0047110479 0.0018933953 -0.0072918944 -329.89321 0 Loop time of 0.445324 on 1 procs for 497 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.88565225 -329.893211331 -329.893211331 Force two-norm initial, final = 1.34129 1.17752e-05 Force max component initial, final = 1.29796 9.05349e-06 Final line search alpha, max atom move = 1 9.05349e-06 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34078 | 0.34078 | 0.34078 | 0.0 | 76.52 Neigh | 0.048067 | 0.048067 | 0.048067 | 0.0 | 10.79 Comm | 0.015221 | 0.015221 | 0.015221 | 0.0 | 3.42 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00051141 | 0.00051141 | 0.00051141 | 0.0 | 0.11 Other | | 0.04064 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 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 : 1718440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1718440 -329.97449 -329.97449 -401.14555 -28.921299 -28.960431 -1145.5549 -329.97449 0 1718500 -329.98375 -329.98375 22.530062 11.330041 41.633137 14.627008 -329.98375 0 1718600 -329.98393 -329.98393 -1.2867144 -8.3241936 6.084103 -1.6200526 -329.98393 0 1718700 -329.98394 -329.98394 0.55657428 -1.1901328 1.0292978 1.8305578 -329.98394 0 1718800 -329.98394 -329.98394 0.050901324 -0.043625933 0.019045145 0.17728476 -329.98394 0 1718900 -329.98394 -329.98394 0.071634147 -0.24867758 0.15133066 0.31224936 -329.98394 0 1719000 -329.98394 -329.98394 0.0080653713 -0.15527858 0.048749518 0.13072518 -329.98394 0 1719100 -329.98394 -329.98394 0.0038094869 -0.0034712522 0.01366475 0.0012349623 -329.98394 0 1719200 -329.98394 -329.98394 -0.00041351638 0.0021041616 -0.002974422 -0.0003702887 -329.98394 0 1719208 -329.98394 -329.98394 8.5509276e-05 -0.0035154613 -0.0034506941 0.0072226833 -329.98394 0 Loop time of 0.683115 on 1 procs for 768 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.974488711 -329.983941984 -329.983941984 Force two-norm initial, final = 1.47121 1.17186e-05 Force max component initial, final = 1.42161 8.96467e-06 Final line search alpha, max atom move = 1 8.96467e-06 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54478 | 0.54478 | 0.54478 | 0.0 | 79.75 Neigh | 0.048801 | 0.048801 | 0.048801 | 0.0 | 7.14 Comm | 0.022586 | 0.022586 | 0.022586 | 0.0 | 3.31 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.03 Modify | 0.00082898 | 0.00082898 | 0.00082898 | 0.0 | 0.12 Other | | 0.06588 | | | 9.64 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: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 Neighbor list builds = 118 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1719208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1719208 -330.07331 -330.07331 -428.47393 -60.750096 -22.577685 -1202.094 -330.07331 0 1719300 -330.08419 -330.08419 -1.7960025 2.0410958 0.047023534 -7.4761269 -330.08419 0 1719400 -330.08427 -330.08427 -0.0055426221 -0.23496359 0.24261795 -0.024282233 -330.08427 0 1719500 -330.08427 -330.08427 0.059645558 -0.37109384 0.41139714 0.13863338 -330.08427 0 1719600 -330.08427 -330.08427 0.011749775 0.012525574 0.014471132 0.008252619 -330.08427 0 1719700 -330.08427 -330.08427 0.0056285849 0.006174803 0.0061349469 0.0045760047 -330.08427 0 1719722 -330.08427 -330.08427 -1.6417937e-06 5.4736568e-05 0.00010030134 -0.00015996329 -330.08427 0 Loop time of 0.45387 on 1 procs for 514 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.073305945 -330.084273798 -330.084273798 Force two-norm initial, final = 1.54732 4.99315e-07 Force max component initial, final = 1.49122 1.98475e-07 Final line search alpha, max atom move = 1 1.98475e-07 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35602 | 0.35602 | 0.35602 | 0.0 | 78.44 Neigh | 0.039626 | 0.039626 | 0.039626 | 0.0 | 8.73 Comm | 0.015042 | 0.015042 | 0.015042 | 0.0 | 3.31 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00054145 | 0.00054145 | 0.00054145 | 0.0 | 0.12 Other | | 0.04255 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14736 ave 14736 max 14736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14736 Ave neighs/atom = 127.034 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 : 1719722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1719722 -330.17847 -330.17847 -428.76713 -78.880683 0.83795818 -1208.2587 -330.17847 0 1719800 -330.19008 -330.19008 14.115598 -27.215289 -43.362365 112.92445 -330.19008 0 1719900 -330.19024 -330.19024 1.2376235 1.1272432 1.2891855 1.2964418 -330.19024 0 1720000 -330.19024 -330.19024 0.82657582 0.99229241 1.085202 0.402233 -330.19024 0 1720100 -330.19024 -330.19024 -0.11384958 0.087390288 0.038937948 -0.46787697 -330.19024 0 1720200 -330.19024 -330.19024 -0.026439216 -0.0078497681 -0.067064194 -0.0044036871 -330.19024 0 1720300 -330.19024 -330.19024 -0.036826001 -0.032403778 -0.033905112 -0.044169112 -330.19024 0 1720400 -330.19024 -330.19024 -0.037362219 -0.019100958 -0.096772855 0.003787156 -330.19024 0 1720500 -330.19024 -330.19024 0.00045577132 0.0015166969 0.00038550252 -0.00053488549 -330.19024 0 1720600 -330.19024 -330.19024 1.8924649e-07 5.2806951e-07 -4.7034112e-07 5.1001109e-07 -330.19024 0 1720700 -330.19024 -330.19024 3.2635225e-10 3.3370491e-10 -1.7204158e-10 8.1739341e-10 -330.19024 0 1720722 -330.19024 -330.19024 1.9630182e-08 8.3150257e-10 4.2934399e-08 1.5124646e-08 -330.19024 0 Loop time of 0.80285 on 1 procs for 1000 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.178465708 -330.19024297 -330.19024297 Force two-norm initial, final = 1.55885 5.6604e-11 Force max component initial, final = 1.49829 5.32192e-11 Final line search alpha, max atom move = 1 5.32192e-11 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64973 | 0.64973 | 0.64973 | 0.0 | 80.93 Neigh | 0.049886 | 0.049886 | 0.049886 | 0.0 | 6.21 Comm | 0.025891 | 0.025891 | 0.025891 | 0.0 | 3.22 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.02 Modify | 0.00098872 | 0.00098872 | 0.00098872 | 0.0 | 0.12 Other | | 0.07619 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14758 ave 14758 max 14758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14758 Ave neighs/atom = 127.224 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 : 1720722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1720722 -330.28372 -330.28372 -407.50845 -98.882916 37.523122 -1161.1656 -330.28372 0 1720800 -330.29526 -330.29526 -2.6837731 0.50596338 -4.4709158 -4.0863668 -330.29526 0 1720900 -330.29539 -330.29539 -0.71921028 -1.2974443 -0.86764861 0.007462051 -330.29539 0 1721000 -330.2954 -330.2954 2.7145943 3.3884059 2.4814311 2.273946 -330.2954 0 1721100 -330.2954 -330.2954 0.018656284 0.29533115 -1.161687 0.9223247 -330.2954 0 1721177 -330.2954 -330.2954 0.026405409 0.027983749 0.015702853 0.035529624 -330.2954 0 Loop time of 0.396105 on 1 procs for 455 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.283719648 -330.295396411 -330.295396411 Force two-norm initial, final = 1.50322 7.39307e-05 Force max component initial, final = 1.43936 4.40547e-05 Final line search alpha, max atom move = 1 4.40547e-05 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30977 | 0.30977 | 0.30977 | 0.0 | 78.20 Neigh | 0.035239 | 0.035239 | 0.035239 | 0.0 | 8.90 Comm | 0.013411 | 0.013411 | 0.013411 | 0.0 | 3.39 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.03 Modify | 0.00051546 | 0.00051546 | 0.00051546 | 0.0 | 0.13 Other | | 0.03706 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14796 ave 14796 max 14796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14796 Ave neighs/atom = 127.552 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 : 1721177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1721177 -330.38128 -330.38128 -369.05136 -135.19312 77.908571 -1049.8695 -330.38128 0 1721200 -330.39096 -330.39096 -90.661801 -199.43573 52.418396 -124.96807 -330.39096 0 1721300 -330.3917 -330.3917 -16.056927 -4.8371105 -19.899481 -23.434188 -330.3917 0 1721400 -330.39172 -330.39172 0.087037727 0.057352755 -0.050727728 0.25448815 -330.39172 0 1721500 -330.39172 -330.39172 0.42417497 0.080947478 0.44983652 0.74174091 -330.39172 0 1721600 -330.39172 -330.39172 0.00056817025 -0.004808065 0.012188595 -0.0056760193 -330.39172 0 1721614 -330.39172 -330.39172 -0.00039242402 -0.0039441467 0.0048864231 -0.0021195485 -330.39172 0 Loop time of 0.399289 on 1 procs for 437 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.381282467 -330.391717896 -330.391717896 Force two-norm initial, final = 1.36972 1.15212e-05 Force max component initial, final = 1.30097 6.0524e-06 Final line search alpha, max atom move = 1 6.0524e-06 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30611 | 0.30611 | 0.30611 | 0.0 | 76.66 Neigh | 0.04182 | 0.04182 | 0.04182 | 0.0 | 10.47 Comm | 0.013757 | 0.013757 | 0.013757 | 0.0 | 3.45 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.03 Modify | 0.00047565 | 0.00047565 | 0.00047565 | 0.0 | 0.12 Other | | 0.03702 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14806 ave 14806 max 14806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14806 Ave neighs/atom = 127.638 Neighbor list builds = 112 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1721614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1721614 -330.4629 -330.4629 -302.61023 -176.30488 118.42435 -849.95017 -330.4629 0 1721700 -330.47058 -330.47058 -58.629322 -41.477094 -36.661545 -97.749326 -330.47058 0 1721800 -330.47066 -330.47066 4.9560995 -0.26201791 11.931706 3.1986103 -330.47066 0 1721900 -330.47066 -330.47066 0.9117992 0.73439533 0.34483664 1.6561656 -330.47066 0 1722000 -330.47066 -330.47066 -0.0080389897 -0.027564797 0.012280223 -0.0088323951 -330.47066 0 1722100 -330.47066 -330.47066 -0.039716366 -0.079439153 0.090428367 -0.13013831 -330.47066 0 1722200 -330.47066 -330.47066 3.7722287e-05 0.00081681857 -0.001204791 0.00050113928 -330.47066 0 1722300 -330.47066 -330.47066 -4.6688778e-06 -2.4703717e-06 -4.5354996e-06 -7.000762e-06 -330.47066 0 1722400 -330.47066 -330.47066 4.4720533e-09 2.8197846e-08 -1.5926921e-08 1.1452349e-09 -330.47066 0 1722406 -330.47066 -330.47066 8.0559447e-09 3.2365864e-09 1.3840654e-08 7.0905939e-09 -330.47066 0 Loop time of 0.694761 on 1 procs for 792 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.462895389 -330.470659535 -330.470659535 Force two-norm initial, final = 1.13073 2.08383e-11 Force max component initial, final = 1.05292 1.71374e-11 Final line search alpha, max atom move = 1 1.71374e-11 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55765 | 0.55765 | 0.55765 | 0.0 | 80.27 Neigh | 0.045753 | 0.045753 | 0.045753 | 0.0 | 6.59 Comm | 0.022525 | 0.022525 | 0.022525 | 0.0 | 3.24 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.02 Modify | 0.000808 | 0.000808 | 0.000808 | 0.0 | 0.12 Other | | 0.06785 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 1722406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1722406 -330.52117 -330.52117 -192.24522 -192.7452 158.37963 -542.3701 -330.52117 0 1722500 -330.52495 -330.52495 10.781916 4.0167567 16.887364 11.441629 -330.52495 0 1722600 -330.52498 -330.52498 0.096666986 0.402283 0.37147627 -0.48375832 -330.52498 0 1722700 -330.52498 -330.52498 1.0454524 1.3407832 0.82141339 0.97416065 -330.52498 0 1722800 -330.52498 -330.52498 -0.094439012 -0.20600919 -0.50312552 0.42581767 -330.52498 0 1722900 -330.52498 -330.52498 -0.031810231 -0.048621789 -0.029054415 -0.01775449 -330.52498 0 1722927 -330.52498 -330.52498 0.021956111 0.021982616 0.032610427 0.011275289 -330.52498 0 Loop time of 0.429055 on 1 procs for 521 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.521168999 -330.524980785 -330.524980785 Force two-norm initial, final = 0.768648 5.10879e-05 Force max component initial, final = 0.671717 4.03678e-05 Final line search alpha, max atom move = 1 4.03678e-05 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34454 | 0.34454 | 0.34454 | 0.0 | 80.30 Neigh | 0.02939 | 0.02939 | 0.02939 | 0.0 | 6.85 Comm | 0.013805 | 0.013805 | 0.013805 | 0.0 | 3.22 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.03 Modify | 0.00049758 | 0.00049758 | 0.00049758 | 0.0 | 0.12 Other | | 0.04069 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 1722927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1722927 -330.55209 -330.55209 -71.418331 -189.05455 193.25086 -218.4513 -330.55209 0 1723000 -330.55284 -330.55284 -15.681894 -14.799653 -28.689533 -3.5564952 -330.55284 0 1723100 -330.55286 -330.55286 -0.0078931637 1.9024813 -2.313594 0.38743325 -330.55286 0 1723200 -330.55286 -330.55286 0.064060824 -0.63746258 0.23357672 0.59606833 -330.55286 0 1723300 -330.55286 -330.55286 -0.20552944 0.58160571 -0.97784853 -0.22034551 -330.55286 0 1723400 -330.55286 -330.55286 -0.1347724 -0.22434877 -0.080524119 -0.099444314 -330.55286 0 1723500 -330.55286 -330.55286 -0.021266145 -0.017946699 -0.028182531 -0.017669205 -330.55286 0 1723600 -330.55286 -330.55286 -0.0060415761 0.0032788656 -0.016787195 -0.0046163988 -330.55286 0 1723700 -330.55286 -330.55286 -1.1080205e-05 -3.1948407e-05 2.2054021e-05 -2.3346231e-05 -330.55286 0 1723800 -330.55286 -330.55286 2.1545393e-09 -6.1655371e-08 7.0253114e-08 -2.1341253e-09 -330.55286 0 1723897 -330.55286 -330.55286 3.2657127e-09 -9.82503e-10 -7.465772e-09 1.8245413e-08 -330.55286 0 Loop time of 0.786402 on 1 procs for 970 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.552091335 -330.552859412 -330.552859412 Force two-norm initial, final = 0.43989 2.99295e-11 Force max component initial, final = 0.270499 2.2595e-11 Final line search alpha, max atom move = 1 2.2595e-11 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65861 | 0.65861 | 0.65861 | 0.0 | 83.75 Neigh | 0.023689 | 0.023689 | 0.023689 | 0.0 | 3.01 Comm | 0.024265 | 0.024265 | 0.024265 | 0.0 | 3.09 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.0010431 | 0.0010431 | 0.0010431 | 0.0 | 0.13 Other | | 0.07863 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3432 ave 3432 max 3432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1723897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1723897 -330.55742 -330.55742 -9.6677047 -211.679 214.15963 -31.483744 -330.55742 0 1723900 -330.5575 -330.5575 -4.8033862 -7.6107395 14.193148 -20.992567 -330.5575 0 1724000 -330.55753 -330.55753 0.50488296 0.57754559 0.22505898 0.71204432 -330.55753 0 1724100 -330.55753 -330.55753 -0.53279639 -0.5609911 -0.45310232 -0.58429575 -330.55753 0 1724200 -330.55753 -330.55753 -0.027713429 0.038294233 -0.014670074 -0.10676445 -330.55753 0 1724300 -330.55753 -330.55753 -0.18462625 0.069402927 -0.658543 0.035261322 -330.55753 0 1724400 -330.55753 -330.55753 0.0026746834 -0.0018102126 0.0035193581 0.0063149047 -330.55753 0 1724439 -330.55753 -330.55753 0.0026033867 0.0018055078 0.0040233486 0.0019813037 -330.55753 0 Loop time of 0.44751 on 1 procs for 542 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.557415577 -330.557527707 -330.557527707 Force two-norm initial, final = 0.375439 6.09912e-06 Force max component initial, final = 0.265166 4.98003e-06 Final line search alpha, max atom move = 1 4.98003e-06 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37974 | 0.37974 | 0.37974 | 0.0 | 84.86 Neigh | 0.0073063 | 0.0073063 | 0.0073063 | 0.0 | 1.63 Comm | 0.013648 | 0.013648 | 0.013648 | 0.0 | 3.05 Output | 0.00012445 | 0.00012445 | 0.00012445 | 0.0 | 0.03 Modify | 0.00057244 | 0.00057244 | 0.00057244 | 0.0 | 0.13 Other | | 0.04612 | | | 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: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1724439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1724439 -330.54305 -330.54305 28.771107 -231.27055 222.15798 95.425896 -330.54305 0 1724500 -330.54326 -330.54326 5.5410268 3.9919737 8.5955866 4.0355199 -330.54326 0 1724600 -330.54326 -330.54326 0.12285159 0.065709846 0.32166655 -0.018821637 -330.54326 0 1724700 -330.54326 -330.54326 0.020996251 0.073064797 -0.011980005 0.0019039603 -330.54326 0 1724800 -330.54326 -330.54326 0.0059445346 0.0073275216 0.0039114832 0.0065945991 -330.54326 0 1724875 -330.54326 -330.54326 1.9006153e-07 -1.2173941e-06 -1.0591718e-06 2.8467505e-06 -330.54326 0 Loop time of 0.346454 on 1 procs for 436 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -330.543047721 -330.54326166 -330.54326166 Force two-norm initial, final = 0.41621 1.53985e-08 Force max component initial, final = 0.28635 4.38697e-09 Final line search alpha, max atom move = 0.5 2.19348e-09 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29268 | 0.29268 | 0.29268 | 0.0 | 84.48 Neigh | 0.0091162 | 0.0091162 | 0.0091162 | 0.0 | 2.63 Comm | 0.010597 | 0.010597 | 0.010597 | 0.0 | 3.06 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.02 Modify | 0.00043082 | 0.00043082 | 0.00043082 | 0.0 | 0.12 Other | | 0.03357 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 24 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1724875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1724875 -330.54722 -330.54722 -9.0235278 -1.6564233 3.3691707 -28.783331 -330.54722 0 1724900 -330.54723 -330.54723 -0.1493884 -0.12921119 -0.3879213 0.06896727 -330.54723 0 1725000 -330.54723 -330.54723 0.42731037 0.11523489 0.78252819 0.38416804 -330.54723 0 1725100 -330.54723 -330.54723 0.36209947 0.59053872 0.17474597 0.32101373 -330.54723 0 1725182 -330.54723 -330.54723 0.034166159 0.0052403061 0.070476296 0.026781877 -330.54723 0 Loop time of 0.224062 on 1 procs for 307 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.547216381 -330.547227538 -330.547227538 Force two-norm initial, final = 0.0377304 0.000135963 Force max component initial, final = 0.0356393 8.72612e-05 Final line search alpha, max atom move = 1 8.72612e-05 Iterations, force evaluations = 307 614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19283 | 0.19283 | 0.19283 | 0.0 | 86.06 Neigh | 0.0029089 | 0.0029089 | 0.0029089 | 0.0 | 1.30 Comm | 0.0066733 | 0.0066733 | 0.0066733 | 0.0 | 2.98 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.02 Modify | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 0.12 Other | | 0.02134 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 1725182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1725182 -330.51957 -330.51957 48.645157 -236.9418 214.6138 168.26348 -330.51957 0 1725200 -330.52001 -330.52001 18.105774 44.366808 -26.642204 36.592718 -330.52001 0 1725300 -330.52005 -330.52005 0.18609841 -2.280906 -2.0890456 4.9282468 -330.52005 0 1725400 -330.52005 -330.52005 -0.32549272 -0.71693451 -0.054502252 -0.2050414 -330.52005 0 1725500 -330.52005 -330.52005 -0.017943328 -0.015039735 -0.0054211255 -0.033369123 -330.52005 0 1725600 -330.52005 -330.52005 -0.011919063 -0.014354252 -0.0075110014 -0.013891936 -330.52005 0 1725700 -330.52005 -330.52005 -5.5765101e-05 -1.8271117e-05 -0.00012504882 -2.3975363e-05 -330.52005 0 1725800 -330.52005 -330.52005 -1.0180041e-07 -6.1351952e-06 -3.0854163e-06 8.9152103e-06 -330.52005 0 1725900 -330.52005 -330.52005 -6.4023259e-09 -3.9041771e-08 4.0818424e-08 -2.0983631e-08 -330.52005 0 1725960 -330.52005 -330.52005 3.1983839e-09 -2.5465318e-09 7.178332e-09 4.9633515e-09 -330.52005 0 Loop time of 0.574387 on 1 procs for 778 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.519571017 -330.520049146 -330.520049146 Force two-norm initial, final = 0.452667 1.21007e-11 Force max component initial, final = 0.293377 8.88629e-12 Final line search alpha, max atom move = 1 8.88629e-12 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48877 | 0.48877 | 0.48877 | 0.0 | 85.09 Neigh | 0.011705 | 0.011705 | 0.011705 | 0.0 | 2.04 Comm | 0.017339 | 0.017339 | 0.017339 | 0.0 | 3.02 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.03 Modify | 0.00069904 | 0.00069904 | 0.00069904 | 0.0 | 0.12 Other | | 0.05571 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14816 ave 14816 max 14816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14816 Ave neighs/atom = 127.724 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 : 1725960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1725960 -330.48444 -330.48444 60.934487 -222.79957 194.45201 211.15102 -330.48444 0 1726000 -330.48507 -330.48507 32.971208 9.62654 25.922232 63.364851 -330.48507 0 1726100 -330.48509 -330.48509 1.5164622 0.30705714 1.7949927 2.4473368 -330.48509 0 1726200 -330.48509 -330.48509 -0.019975495 -1.3863118 0.33668466 0.98970063 -330.48509 0 1726300 -330.48509 -330.48509 -0.13183632 -0.027116722 -0.34897937 -0.019412868 -330.48509 0 1726352 -330.48509 -330.48509 0.021867657 -0.01566918 0.05160674 0.02966541 -330.48509 0 Loop time of 0.310246 on 1 procs for 392 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 = -330.484441926 -330.485091413 -330.485091413 Force two-norm initial, final = 0.458185 9.22427e-05 Force max component initial, final = 0.275879 6.38926e-05 Final line search alpha, max atom move = 1 6.38926e-05 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2536 | 0.2536 | 0.2536 | 0.0 | 81.74 Neigh | 0.017763 | 0.017763 | 0.017763 | 0.0 | 5.73 Comm | 0.0098217 | 0.0098217 | 0.0098217 | 0.0 | 3.17 Output | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.02 Modify | 0.00033164 | 0.00033164 | 0.00033164 | 0.0 | 0.11 Other | | 0.02866 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14824 ave 14824 max 14824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14824 Ave neighs/atom = 127.793 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 : 1726352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1726352 -330.44706 -330.44706 70.034625 -187.06846 168.98211 228.19022 -330.44706 0 1726400 -330.44773 -330.44773 2.6885224 2.9138714 2.8105833 2.3411125 -330.44773 0 1726500 -330.44775 -330.44775 -0.56189941 -1.8617526 0.2397002 -0.063645853 -330.44775 0 1726600 -330.44775 -330.44775 -0.028187825 -0.067998441 -0.14052738 0.12396235 -330.44775 0 1726700 -330.44775 -330.44775 -0.062765717 -0.059055079 -0.075397825 -0.053844248 -330.44775 0 1726800 -330.44775 -330.44775 -1.4515302e-06 -1.6266231e-05 -5.1915736e-06 1.7103214e-05 -330.44775 0 1726900 -330.44775 -330.44775 -4.1367296e-07 -1.3368971e-06 4.0054694e-07 -3.0466871e-07 -330.44775 0 1727000 -330.44775 -330.44775 2.3566361e-08 2.6349546e-08 2.3003759e-08 2.1345778e-08 -330.44775 0 1727045 -330.44775 -330.44775 -4.3998613e-09 -2.0951409e-08 -1.6720408e-08 2.4472233e-08 -330.44775 0 Loop time of 0.557744 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 = -330.447060893 -330.447747401 -330.447747401 Force two-norm initial, final = 0.431289 4.53232e-11 Force max component initial, final = 0.282571 3.03011e-11 Final line search alpha, max atom move = 1 3.03011e-11 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46671 | 0.46671 | 0.46671 | 0.0 | 83.68 Neigh | 0.018549 | 0.018549 | 0.018549 | 0.0 | 3.33 Comm | 0.017131 | 0.017131 | 0.017131 | 0.0 | 3.07 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00065351 | 0.00065351 | 0.00065351 | 0.0 | 0.12 Other | | 0.05457 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 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 : 1727045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1727045 -330.41205 -330.41205 78.541857 -123.76251 139.47988 219.90821 -330.41205 0 1727100 -330.41264 -330.41264 -1.5704891 0.86463649 -3.0460964 -2.5300073 -330.41264 0 1727200 -330.41266 -330.41266 -0.42706725 -1.6883019 -1.6086939 2.015794 -330.41266 0 1727300 -330.41266 -330.41266 -0.75140353 -0.27228761 -1.3734275 -0.60849553 -330.41266 0 1727400 -330.41266 -330.41266 -0.17003642 -0.083991836 -0.19635541 -0.22976202 -330.41266 0 1727500 -330.41266 -330.41266 0.0055959216 0.042269404 0.013438651 -0.038920291 -330.41266 0 1727600 -330.41266 -330.41266 -5.6822976e-06 2.0326321e-05 0.00027050583 -0.00030787905 -330.41266 0 1727617 -330.41266 -330.41266 -2.6329103e-05 -5.4799485e-05 -4.0258552e-05 1.6070728e-05 -330.41266 0 Loop time of 0.478648 on 1 procs for 572 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.412053505 -330.41266057 -330.41266057 Force two-norm initial, final = 0.36837 1.07797e-07 Force max component initial, final = 0.272332 6.78795e-08 Final line search alpha, max atom move = 1 6.78795e-08 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39313 | 0.39313 | 0.39313 | 0.0 | 82.13 Neigh | 0.02359 | 0.02359 | 0.02359 | 0.0 | 4.93 Comm | 0.015069 | 0.015069 | 0.015069 | 0.0 | 3.15 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.03 Modify | 0.00061321 | 0.00061321 | 0.00061321 | 0.0 | 0.13 Other | | 0.04612 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 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 : 1727617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1727617 -330.3835 -330.3835 78.723193 -40.535259 101.64303 175.06181 -330.3835 0 1727700 -330.38389 -330.38389 -0.73305109 -0.31259401 -1.6235492 -0.26301002 -330.38389 0 1727800 -330.3839 -330.3839 0.079534039 0.06533363 0.078252054 0.095016432 -330.3839 0 1727900 -330.3839 -330.3839 -0.079904409 -0.093947226 -0.045239987 -0.10052601 -330.3839 0 1728000 -330.3839 -330.3839 -5.43797e-05 9.3426512e-05 1.1425921e-06 -0.00025770821 -330.3839 0 1728100 -330.3839 -330.3839 1.0693323e-08 -6.1578065e-10 3.2199521e-08 4.9622962e-10 -330.3839 0 1728168 -330.3839 -330.3839 -2.2724546e-09 1.6175263e-08 -7.5363955e-09 -1.5456232e-08 -330.3839 0 Loop time of 0.410852 on 1 procs for 551 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.383503057 -330.383897343 -330.383897343 Force two-norm initial, final = 0.266344 3.0921e-11 Force max component initial, final = 0.216811 2.00355e-11 Final line search alpha, max atom move = 1 2.00355e-11 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34567 | 0.34567 | 0.34567 | 0.0 | 84.14 Neigh | 0.013581 | 0.013581 | 0.013581 | 0.0 | 3.31 Comm | 0.0125 | 0.0125 | 0.0125 | 0.0 | 3.04 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00052834 | 0.00052834 | 0.00052834 | 0.0 | 0.13 Other | | 0.03848 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14778 ave 14778 max 14778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14778 Ave neighs/atom = 127.397 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1728168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1728168 -330.36444 -330.36444 58.555832 16.404445 57.542047 101.721 -330.36444 0 1728200 -330.3646 -330.3646 2.0602185 -14.023491 10.63622 9.5679263 -330.3646 0 1728300 -330.3646 -330.3646 0.088095359 -0.048767755 0.86208359 -0.54902976 -330.3646 0 1728400 -330.3646 -330.3646 -0.83430566 -1.2625904 -1.3766203 0.13629379 -330.3646 0 1728500 -330.3646 -330.3646 0.054720926 -0.10087725 -0.15397593 0.41901596 -330.3646 0 1728600 -330.36461 -330.36461 -0.038004128 -0.1692997 0.19605378 -0.14076647 -330.36461 0 1728700 -330.36461 -330.36461 0.0015358148 0.013204578 0.018226744 -0.026823878 -330.36461 0 1728800 -330.36461 -330.36461 0.006486554 0.0096297822 -0.0012643727 0.011094253 -330.36461 0 1728900 -330.36461 -330.36461 0.0011896054 0.0074665886 -0.0051635815 0.0012658091 -330.36461 0 1728922 -330.36461 -330.36461 2.9176788e-05 -3.9357891e-05 0.0025079736 -0.0023810853 -330.36461 0 Loop time of 0.615841 on 1 procs for 754 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.364443845 -330.36460519 -330.36460519 Force two-norm initial, final = 0.154051 4.40127e-06 Force max component initial, final = 0.125989 3.10648e-06 Final line search alpha, max atom move = 1 3.10648e-06 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52241 | 0.52241 | 0.52241 | 0.0 | 84.83 Neigh | 0.014163 | 0.014163 | 0.014163 | 0.0 | 2.30 Comm | 0.018267 | 0.018267 | 0.018267 | 0.0 | 2.97 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.02 Modify | 0.00079393 | 0.00079393 | 0.00079393 | 0.0 | 0.13 Other | | 0.06006 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 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 : 1728922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1728922 -330.35644 -330.35644 6.6551127 8.7061881 7.1936306 4.0655193 -330.35644 0 1729000 -330.35645 -330.35645 2.0771869 1.1851456 1.6077146 3.4387004 -330.35645 0 1729100 -330.35645 -330.35645 -0.0023388826 -0.015586018 -0.0011281352 0.0096975051 -330.35645 0 1729200 -330.35645 -330.35645 -0.00030979735 -0.00031167742 -0.00039924316 -0.00021847146 -330.35645 0 1729300 -330.35645 -330.35645 9.7968153e-08 -2.1275713e-05 2.2211533e-05 -6.4191587e-07 -330.35645 0 1729394 -330.35645 -330.35645 -4.2377995e-08 -9.195978e-08 -2.3848301e-08 -1.1325904e-08 -330.35645 0 Loop time of 0.377945 on 1 procs for 472 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.35643537 -330.356452829 -330.356452829 Force two-norm initial, final = 0.0222737 1.18707e-10 Force max component initial, final = 0.0107838 1.13905e-10 Final line search alpha, max atom move = 1 1.13905e-10 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32431 | 0.32431 | 0.32431 | 0.0 | 85.81 Neigh | 0.0038753 | 0.0038753 | 0.0038753 | 0.0 | 1.03 Comm | 0.011217 | 0.011217 | 0.011217 | 0.0 | 2.97 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.03 Modify | 0.00046158 | 0.00046158 | 0.00046158 | 0.0 | 0.12 Other | | 0.03798 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14764 ave 14764 max 14764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14764 Ave neighs/atom = 127.276 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1729394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1729394 -330.35978 -330.35978 -58.430161 -29.840969 -44.686499 -100.76301 -330.35978 0 1729400 -330.35983 -330.35983 -33.368051 -33.670359 -21.306669 -45.127126 -330.35983 0 1729500 -330.35986 -330.35986 -2.7028464 -2.7718178 -2.9185768 -2.4181445 -330.35986 0 1729600 -330.35986 -330.35986 0.55465926 0.12838382 1.0075973 0.52799661 -330.35986 0 1729700 -330.35986 -330.35986 0.0088849261 -0.0022973797 -0.00071418585 0.029666344 -330.35986 0 1729800 -330.35986 -330.35986 0.00010748688 0.0039694408 -0.0041677691 0.00052078902 -330.35986 0 1729900 -330.35986 -330.35986 -4.1088122e-07 -2.517171e-07 -5.4075715e-07 -4.4016941e-07 -330.35986 0 1729982 -330.35986 -330.35986 7.0028776e-10 2.1196366e-09 5.3509828e-10 -5.5387159e-10 -330.35986 0 Loop time of 0.502928 on 1 procs for 588 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.359781503 -330.359861173 -330.359861173 Force two-norm initial, final = 0.144192 7.21262e-12 Force max component initial, final = 0.12481 2.62537e-12 Final line search alpha, max atom move = 1 2.62537e-12 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41558 | 0.41558 | 0.41558 | 0.0 | 82.63 Neigh | 0.021792 | 0.021792 | 0.021792 | 0.0 | 4.33 Comm | 0.015659 | 0.015659 | 0.015659 | 0.0 | 3.11 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00068974 | 0.00068974 | 0.00068974 | 0.0 | 0.14 Other | | 0.04909 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1729982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1729982 -330.37408 -330.37408 -104.60298 -29.462967 -91.818124 -192.52785 -330.37408 0 1730000 -330.37433 -330.37433 20.714947 -8.2414754 13.655507 56.730809 -330.37433 0 1730100 -330.3744 -330.3744 0.82556638 8.0258934 -18.341729 12.792535 -330.3744 0 1730200 -330.3744 -330.3744 -0.070828146 0.061242858 -0.010033893 -0.2636934 -330.3744 0 1730300 -330.3744 -330.3744 0.42255828 0.47848981 0.2853761 0.50380892 -330.3744 0 1730400 -330.3744 -330.3744 0.0079603097 0.127763 0.074782384 -0.17866446 -330.3744 0 1730500 -330.3744 -330.3744 0.0040099281 0.00088292333 0.0074262763 0.0037205846 -330.3744 0 1730600 -330.3744 -330.3744 0.0001688386 0.00029952946 1.6807559e-05 0.00019017877 -330.3744 0 1730700 -330.3744 -330.3744 5.9323222e-09 3.0099046e-07 -2.7230589e-07 -1.0887598e-08 -330.3744 0 1730787 -330.3744 -330.3744 4.9938785e-09 5.04362e-09 5.3611409e-09 4.5768746e-09 -330.3744 0 Loop time of 0.685397 on 1 procs for 805 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.374075629 -330.37440212 -330.37440212 Force two-norm initial, final = 0.273168 1.27078e-11 Force max component initial, final = 0.238461 6.63948e-12 Final line search alpha, max atom move = 1 6.63948e-12 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56651 | 0.56651 | 0.56651 | 0.0 | 82.65 Neigh | 0.031249 | 0.031249 | 0.031249 | 0.0 | 4.56 Comm | 0.021068 | 0.021068 | 0.021068 | 0.0 | 3.07 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.02 Modify | 0.00080204 | 0.00080204 | 0.00080204 | 0.0 | 0.12 Other | | 0.06561 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 1730787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1730787 -330.39775 -330.39775 -121.82589 30.022961 -132.20873 -263.29192 -330.39775 0 1730800 -330.39823 -330.39823 -93.286545 6.2823716 -170.39144 -115.75057 -330.39823 0 1730900 -330.39839 -330.39839 1.2360747 4.969628 3.4859692 -4.7473729 -330.39839 0 1731000 -330.39839 -330.39839 -0.34443503 0.30508492 -1.3969646 0.058574597 -330.39839 0 1731100 -330.39839 -330.39839 0.46846405 0.43393856 0.32193428 0.6495193 -330.39839 0 1731200 -330.39839 -330.39839 -0.10485907 -0.23051811 -0.13362057 0.049561469 -330.39839 0 1731238 -330.39839 -330.39839 0.0012521692 0.025469907 0.0002425988 -0.021955998 -330.39839 0 Loop time of 0.38583 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 = -330.397750404 -330.398390448 -330.398390448 Force two-norm initial, final = 0.375857 4.17497e-05 Force max component initial, final = 0.326074 3.15366e-05 Final line search alpha, max atom move = 1 3.15366e-05 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31677 | 0.31677 | 0.31677 | 0.0 | 82.10 Neigh | 0.020098 | 0.020098 | 0.020098 | 0.0 | 5.21 Comm | 0.012013 | 0.012013 | 0.012013 | 0.0 | 3.11 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00050902 | 0.00050902 | 0.00050902 | 0.0 | 0.13 Other | | 0.03635 | | | 9.42 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: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 1731238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1731238 -330.42797 -330.42797 -126.64851 104.02123 -168.15237 -315.81439 -330.42797 0 1731300 -330.42889 -330.42889 -1.1147739 -4.4405816 5.5108682 -4.4146084 -330.42889 0 1731400 -330.42891 -330.42891 -0.63230412 0.60857674 1.1736405 -3.6791296 -330.42891 0 1731500 -330.42891 -330.42891 0.46957744 0.40468317 0.42372907 0.58032006 -330.42891 0 1731600 -330.42891 -330.42891 0.1299156 0.13626712 0.092490558 0.16098914 -330.42891 0 1731700 -330.42891 -330.42891 -0.0050956386 -0.0026663762 0.0086289653 -0.021249505 -330.42891 0 1731800 -330.42891 -330.42891 -0.00077931256 -0.00031739144 -0.00044098664 -0.0015795596 -330.42891 0 1731802 -330.42891 -330.42891 -0.00022765679 -0.002068864 -0.0012880056 0.0026738992 -330.42891 0 Loop time of 0.494697 on 1 procs for 564 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.427967777 -330.428914908 -330.428914908 Force two-norm initial, final = 0.471491 4.85449e-06 Force max component initial, final = 0.391073 3.31145e-06 Final line search alpha, max atom move = 1 3.31145e-06 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40595 | 0.40595 | 0.40595 | 0.0 | 82.06 Neigh | 0.024521 | 0.024521 | 0.024521 | 0.0 | 4.96 Comm | 0.015273 | 0.015273 | 0.015273 | 0.0 | 3.09 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.03 Modify | 0.00058651 | 0.00058651 | 0.00058651 | 0.0 | 0.12 Other | | 0.04824 | | | 9.75 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: 14785 ave 14785 max 14785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14785 Ave neighs/atom = 127.457 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 : 1731802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1731802 -330.46124 -330.46124 -125.08263 156.33833 -196.75417 -334.83204 -330.46124 0 1731900 -330.46235 -330.46235 9.0638283 15.325009 -10.054267 21.920743 -330.46235 0 1732000 -330.46236 -330.46236 -0.90192885 -0.79046739 -1.6051386 -0.31018052 -330.46236 0 1732100 -330.46236 -330.46236 -0.041249876 0.060652266 0.58225129 -0.76665318 -330.46236 0 1732200 -330.46236 -330.46236 0.19887236 0.38017471 0.023944163 0.19249821 -330.46236 0 1732300 -330.46236 -330.46236 0.022280739 0.016423774 -0.023591318 0.074009761 -330.46236 0 1732398 -330.46236 -330.46236 0.054218592 0.038590405 0.050779722 0.073285648 -330.46236 0 Loop time of 0.53528 on 1 procs for 596 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.461236539 -330.462362711 -330.462362711 Force two-norm initial, final = 0.527784 0.000138358 Force max component initial, final = 0.414569 9.07509e-05 Final line search alpha, max atom move = 1 9.07509e-05 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43555 | 0.43555 | 0.43555 | 0.0 | 81.37 Neigh | 0.031002 | 0.031002 | 0.031002 | 0.0 | 5.79 Comm | 0.016836 | 0.016836 | 0.016836 | 0.0 | 3.15 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00064635 | 0.00064635 | 0.00064635 | 0.0 | 0.12 Other | | 0.05116 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14793 ave 14793 max 14793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14793 Ave neighs/atom = 127.526 Neighbor list builds = 72 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1732398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1732398 -330.49325 -330.49325 -123.28488 189.73767 -227.21868 -332.37364 -330.49325 0 1732400 -330.49339 -330.49339 -28.891345 -35.182238 -52.986779 1.4949817 -330.49339 0 1732500 -330.49429 -330.49429 0.052927088 -1.5594244 -2.6216324 4.339838 -330.49429 0 1732600 -330.4943 -330.4943 -0.0029316059 -0.12367676 0.3240214 -0.20913946 -330.4943 0 1732700 -330.4943 -330.4943 -0.0076081455 -0.020187774 0.015753008 -0.01838967 -330.4943 0 1732800 -330.4943 -330.4943 5.634574e-05 0.00081496626 -0.00013199761 -0.00051393142 -330.4943 0 1732900 -330.4943 -330.4943 2.1991987e-05 -3.8302583e-05 -0.00011271234 0.00021699089 -330.4943 0 1733000 -330.4943 -330.4943 -1.6094306e-06 -1.3098983e-06 -1.3285659e-06 -2.1898275e-06 -330.4943 0 1733047 -330.4943 -330.4943 1.1488951e-08 -9.9381662e-09 1.4126653e-08 3.0278366e-08 -330.4943 0 Loop time of 0.567009 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 = -330.493250728 -330.494297105 -330.494297105 Force two-norm initial, final = 0.559491 8.44088e-11 Force max component initial, final = 0.411468 3.74893e-11 Final line search alpha, max atom move = 1 3.74893e-11 Iterations, force evaluations = 649 1297 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46589 | 0.46589 | 0.46589 | 0.0 | 82.17 Neigh | 0.028535 | 0.028535 | 0.028535 | 0.0 | 5.03 Comm | 0.017663 | 0.017663 | 0.017663 | 0.0 | 3.12 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00071764 | 0.00071764 | 0.00071764 | 0.0 | 0.13 Other | | 0.05407 | | | 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: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 1733047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1733047 -330.51822 -330.51822 -97.165858 216.36818 -246.54258 -261.32318 -330.51822 0 1733100 -330.51888 -330.51888 28.560901 35.020738 8.9130563 41.748908 -330.51888 0 1733200 -330.51893 -330.51893 -0.22491682 0.58185838 -0.65489972 -0.60170912 -330.51893 0 1733300 -330.51894 -330.51894 -0.33574062 -0.74951711 0.081025299 -0.33873006 -330.51894 0 1733400 -330.51894 -330.51894 0.059558718 0.25926461 0.11432053 -0.19490899 -330.51894 0 1733500 -330.51894 -330.51894 -0.14829001 -0.028746159 -0.16288432 -0.25323956 -330.51894 0 1733600 -330.51894 -330.51894 -0.010823091 -0.035042736 0.015722249 -0.013148786 -330.51894 0 1733700 -330.51894 -330.51894 -0.091372394 -0.0022064454 -0.15351772 -0.11839301 -330.51894 0 1733800 -330.51894 -330.51894 0.0027712341 0.024390548 -0.0082224427 -0.0078544025 -330.51894 0 1733900 -330.51894 -330.51894 0.00026287406 -0.0010989614 0.0012766144 0.0006109692 -330.51894 0 1734000 -330.51894 -330.51894 1.3269068e-05 1.9039661e-05 1.1648346e-05 9.1191959e-06 -330.51894 0 1734100 -330.51894 -330.51894 3.5074379e-08 4.0712976e-08 3.4496047e-08 3.0014114e-08 -330.51894 0 1734173 -330.51894 -330.51894 -1.1256388e-08 4.1281499e-09 -6.0704006e-08 2.2806692e-08 -330.51894 0 Loop time of 0.952503 on 1 procs for 1126 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.518218592 -330.518937917 -330.518937917 Force two-norm initial, final = 0.524728 8.08369e-11 Force max component initial, final = 0.323469 7.51509e-11 Final line search alpha, max atom move = 1 7.51509e-11 Iterations, force evaluations = 1126 2252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79942 | 0.79942 | 0.79942 | 0.0 | 83.93 Neigh | 0.029709 | 0.029709 | 0.029709 | 0.0 | 3.12 Comm | 0.028885 | 0.028885 | 0.028885 | 0.0 | 3.03 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.02 Modify | 0.0012264 | 0.0012264 | 0.0012264 | 0.0 | 0.13 Other | | 0.09307 | | | 9.77 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: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 1734173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1734173 -330.52917 -330.52917 -39.177239 238.20272 -248.84328 -106.89116 -330.52917 0 1734200 -330.52939 -330.52939 -2.2502285 -4.4555542 -4.3725074 2.0773762 -330.52939 0 1734300 -330.52941 -330.52941 1.1930619 1.3048397 1.3808277 0.89351849 -330.52941 0 1734400 -330.52941 -330.52941 0.016552173 0.32382656 -0.08461095 -0.18955909 -330.52941 0 1734500 -330.52941 -330.52941 -0.0045878209 -0.0038449857 -0.0045033215 -0.0054151556 -330.52941 0 1734600 -330.52941 -330.52941 8.1579928e-07 1.6092975e-06 -7.0145248e-07 1.5395528e-06 -330.52941 0 1734700 -330.52941 -330.52941 -1.0536175e-08 -4.8126084e-09 -1.2690823e-08 -1.4105095e-08 -330.52941 0 1734755 -330.52941 -330.52941 -1.2321124e-08 -1.7468278e-08 -1.072988e-08 -8.7652135e-09 -330.52941 0 Loop time of 0.482796 on 1 procs for 582 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.529170678 -330.529408204 -330.529408204 Force two-norm initial, final = 0.447787 2.76563e-11 Force max component initial, final = 0.30799 2.16115e-11 Final line search alpha, max atom move = 1 2.16115e-11 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41035 | 0.41035 | 0.41035 | 0.0 | 85.00 Neigh | 0.0093331 | 0.0093331 | 0.0093331 | 0.0 | 1.93 Comm | 0.014369 | 0.014369 | 0.014369 | 0.0 | 2.98 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.03 Modify | 0.0005796 | 0.0005796 | 0.0005796 | 0.0 | 0.12 Other | | 0.04804 | | | 9.95 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: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor list builds = 20 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1734755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1734755 -330.51917 -330.51917 45.204907 253.38641 -237.26574 119.49406 -330.51917 0 1734800 -330.51945 -330.51945 -0.94072345 -2.1952936 1.5528364 -2.1797131 -330.51945 0 1734900 -330.51946 -330.51946 0.055130571 -0.40090068 2.0343459 -1.4680536 -330.51946 0 1735000 -330.51946 -330.51946 0.20671641 0.21190424 0.24376089 0.16448409 -330.51946 0 1735100 -330.51946 -330.51946 0.014383619 0.12748534 -0.11746869 0.033134216 -330.51946 0 1735200 -330.51946 -330.51946 -0.0090172983 -0.0091918569 -0.011120066 -0.006739972 -330.51946 0 1735237 -330.51946 -330.51946 -0.00046744937 -0.00081208004 -0.00016022168 -0.00043004639 -330.51946 0 Loop time of 0.411502 on 1 procs for 482 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 = -330.519167013 -330.519456219 -330.519456219 Force two-norm initial, final = 0.456626 1.23253e-06 Force max component initial, final = 0.3136 1.00479e-06 Final line search alpha, max atom move = 1 1.00479e-06 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34264 | 0.34264 | 0.34264 | 0.0 | 83.27 Neigh | 0.015177 | 0.015177 | 0.015177 | 0.0 | 3.69 Comm | 0.012661 | 0.012661 | 0.012661 | 0.0 | 3.08 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00051904 | 0.00051904 | 0.00051904 | 0.0 | 0.13 Other | | 0.04041 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 Neighbor list builds = 38 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1735237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1735237 -330.4815 -330.4815 230.13254 322.8691 -209.60326 577.13179 -330.4815 0 1735300 -330.48433 -330.48433 30.508761 9.1230878 43.722588 38.680608 -330.48433 0 1735400 -330.48441 -330.48441 1.1047888 -1.380982 2.4301862 2.2651622 -330.48441 0 1735500 -330.48441 -330.48441 0.28594298 0.36522274 0.38394126 0.10866496 -330.48441 0 1735600 -330.48441 -330.48441 0.051578842 0.77266828 -1.2640886 0.64615684 -330.48441 0 1735700 -330.48441 -330.48441 0.55615657 0.64956408 0.1510202 0.86788542 -330.48441 0 1735800 -330.48441 -330.48441 0.31901814 0.26390235 -0.44786622 1.1410183 -330.48441 0 1735900 -330.48441 -330.48441 0.14326151 0.37253383 0.11882992 -0.061579206 -330.48441 0 1736000 -330.48441 -330.48441 -0.34590347 -0.5261048 -0.71534301 0.2037374 -330.48441 0 1736100 -330.48441 -330.48441 -0.011112509 -0.0096283034 -0.015511539 -0.0081976844 -330.48441 0 1736200 -330.48441 -330.48441 -0.0002135271 -2.5057666e-05 -0.00051327223 -0.00010225141 -330.48441 0 1736288 -330.48441 -330.48441 -1.440318e-05 -5.0271902e-05 -1.9676875e-05 2.6739238e-05 -330.48441 0 Loop time of 0.845481 on 1 procs for 1051 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.48150405 -330.484412756 -330.484412756 Force two-norm initial, final = 0.882302 8.42362e-08 Force max component initial, final = 0.714308 6.22198e-08 Final line search alpha, max atom move = 1 6.22198e-08 Iterations, force evaluations = 1051 2102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71349 | 0.71349 | 0.71349 | 0.0 | 84.39 Neigh | 0.024426 | 0.024426 | 0.024426 | 0.0 | 2.89 Comm | 0.02535 | 0.02535 | 0.02535 | 0.0 | 3.00 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.02 Modify | 0.0010126 | 0.0010126 | 0.0010126 | 0.0 | 0.12 Other | | 0.081 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 1736288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1736288 -330.41441 -330.41441 428.78915 363.70902 -167.90687 1090.5653 -330.41441 0 1736300 -330.42174 -330.42174 -57.64258 -93.790247 -14.447268 -64.690224 -330.42174 0 1736400 -330.42298 -330.42298 -15.795692 -29.202221 -2.1726088 -16.012245 -330.42298 0 1736500 -330.42302 -330.42302 -0.51565039 -1.3199678 0.014987923 -0.24197126 -330.42302 0 1736600 -330.42302 -330.42302 0.015742342 -0.56656261 0.48345953 0.1303301 -330.42302 0 1736700 -330.42302 -330.42302 -0.096606095 -0.14715166 -0.019155586 -0.12351104 -330.42302 0 1736800 -330.42302 -330.42302 -0.048862629 -0.12106969 -0.15599435 0.13047615 -330.42302 0 1736900 -330.42302 -330.42302 -0.014296852 -0.010780855 -0.014107827 -0.018001875 -330.42302 0 1736977 -330.42302 -330.42302 0.0089112864 0.0063263527 0.0069913864 0.01341612 -330.42302 0 Loop time of 0.590577 on 1 procs for 689 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.414411839 -330.423019546 -330.423019546 Force two-norm initial, final = 1.48666 2.43108e-05 Force max component initial, final = 1.35001 1.66026e-05 Final line search alpha, max atom move = 1 1.66026e-05 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47714 | 0.47714 | 0.47714 | 0.0 | 80.79 Neigh | 0.038933 | 0.038933 | 0.038933 | 0.0 | 6.59 Comm | 0.018734 | 0.018734 | 0.018734 | 0.0 | 3.17 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.03 Modify | 0.00069118 | 0.00069118 | 0.00069118 | 0.0 | 0.12 Other | | 0.05491 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 1736977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1736977 -330.32808 -330.32808 513.28417 298.99544 -120.93492 1361.792 -330.32808 0 1737000 -330.33997 -330.33997 29.660795 57.227191 36.76105 -5.0058569 -330.33997 0 1737100 -330.34069 -330.34069 -7.8497273 3.3143665 -26.017913 -0.84563515 -330.34069 0 1737200 -330.34071 -330.34071 -0.69686541 0.9178922 0.35254077 -3.3610292 -330.34071 0 1737300 -330.34071 -330.34071 -0.34255586 -2.0437339 2.1633761 -1.1473097 -330.34071 0 1737400 -330.34071 -330.34071 -0.11803681 0.088217142 -0.65792634 0.21559878 -330.34071 0 1737500 -330.34071 -330.34071 -0.0027213276 -0.0033022664 0.0013647384 -0.0062264547 -330.34071 0 1737593 -330.34071 -330.34071 0.0013370427 0.0058839831 -0.0047551567 0.0028823017 -330.34071 0 Loop time of 0.542553 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 = -330.328082704 -330.340713105 -330.340713105 Force two-norm initial, final = 1.79603 1.40518e-05 Force max component initial, final = 1.68628 7.28945e-06 Final line search alpha, max atom move = 1 7.28945e-06 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43446 | 0.43446 | 0.43446 | 0.0 | 80.08 Neigh | 0.038714 | 0.038714 | 0.038714 | 0.0 | 7.14 Comm | 0.017361 | 0.017361 | 0.017361 | 0.0 | 3.20 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.03 Modify | 0.00065017 | 0.00065017 | 0.00065017 | 0.0 | 0.12 Other | | 0.05123 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 127.345 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 : 1737593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1737593 -330.23085 -330.23085 538.11667 208.32357 -76.161872 1482.1883 -330.23085 0 1737600 -330.24106 -330.24106 -50.593197 46.944307 -19.943821 -178.78008 -330.24106 0 1737700 -330.24527 -330.24527 43.916706 52.67999 63.8039 15.266227 -330.24527 0 1737800 -330.2453 -330.2453 -0.59796114 -1.4864845 2.8341197 -3.1415186 -330.2453 0 1737900 -330.2453 -330.2453 0.33035403 0.20122685 0.59553397 0.19430128 -330.2453 0 1738000 -330.2453 -330.2453 -0.0098699841 -0.002100704 0.042221946 -0.069731195 -330.2453 0 1738100 -330.2453 -330.2453 -0.00074704646 0.0070437294 -0.0077183009 -0.0015665678 -330.2453 0 1738200 -330.2453 -330.2453 -2.1800525e-05 9.5257901e-05 -0.00011779621 -4.2863269e-05 -330.2453 0 1738300 -330.2453 -330.2453 -1.2027094e-05 -1.2963253e-05 -1.0089955e-05 -1.3028072e-05 -330.2453 0 1738400 -330.2453 -330.2453 1.0370376e-07 1.6030367e-07 6.0025297e-08 9.0782318e-08 -330.2453 0 1738484 -330.2453 -330.2453 8.6527332e-10 1.7844631e-09 -6.874941e-10 1.4988509e-09 -330.2453 0 Loop time of 0.786793 on 1 procs for 891 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.230851847 -330.245303381 -330.245303381 Force two-norm initial, final = 1.92649 4.31675e-12 Force max component initial, final = 1.83601 2.21174e-12 Final line search alpha, max atom move = 1 2.21174e-12 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63967 | 0.63967 | 0.63967 | 0.0 | 81.30 Neigh | 0.046779 | 0.046779 | 0.046779 | 0.0 | 5.95 Comm | 0.024836 | 0.024836 | 0.024836 | 0.0 | 3.16 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.02 Modify | 0.00093865 | 0.00093865 | 0.00093865 | 0.0 | 0.12 Other | | 0.07439 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 Neighbor list builds = 113 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 : 1738484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1738484 -330.12974 -330.12974 542.36591 138.04606 -33.01002 1522.0617 -330.12974 0 1738500 -330.14314 -330.14314 68.958736 40.225929 130.81483 35.835443 -330.14314 0 1738600 -330.14446 -330.14446 8.5751817 6.9272067 11.917365 6.8809732 -330.14446 0 1738700 -330.14448 -330.14448 0.03416827 -1.6432235 2.4382513 -0.69252303 -330.14448 0 1738800 -330.14448 -330.14448 0.14803138 -0.15548948 0.50421753 0.09536609 -330.14448 0 1738900 -330.14448 -330.14448 -1.3161922 -1.1092103 -0.63114016 -2.2082262 -330.14448 0 1739000 -330.14448 -330.14448 -0.020093721 -0.0013208022 -0.050204973 -0.0087553873 -330.14448 0 1739095 -330.14448 -330.14448 0.00092149255 0.0026904435 0.0006958229 -0.0006217888 -330.14448 0 Loop time of 0.557875 on 1 procs for 611 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.129736377 -330.144482442 -330.144482442 Force two-norm initial, final = 1.96579 4.86244e-06 Force max component initial, final = 1.88611 3.33606e-06 Final line search alpha, max atom move = 1 3.33606e-06 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44587 | 0.44587 | 0.44587 | 0.0 | 79.92 Neigh | 0.039822 | 0.039822 | 0.039822 | 0.0 | 7.14 Comm | 0.017905 | 0.017905 | 0.017905 | 0.0 | 3.21 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00065684 | 0.00065684 | 0.00065684 | 0.0 | 0.12 Other | | 0.05352 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14726 ave 14726 max 14726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14726 Ave neighs/atom = 126.948 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 : 1739095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1739095 -330.03123 -330.03123 537.13421 98.64326 5.7383102 1507.021 -330.03123 0 1739100 -330.04096 -330.04096 -176.80291 -244.5897 -268.81656 -17.002463 -330.04096 0 1739200 -330.04514 -330.04514 19.913611 21.534804 20.294938 17.911091 -330.04514 0 1739300 -330.04518 -330.04518 -2.6211931 -6.3240606 -1.8583398 0.31882095 -330.04518 0 1739400 -330.04518 -330.04518 -0.27738864 -2.5523104 1.3011696 0.41897495 -330.04518 0 1739500 -330.04518 -330.04518 -0.035277715 -1.013956 0.27895807 0.62916481 -330.04518 0 1739600 -330.04518 -330.04518 0.0088038705 0.011497399 0.011091677 0.0038225346 -330.04518 0 1739682 -330.04518 -330.04518 0.024289119 0.017669622 0.056289709 -0.0010919742 -330.04518 0 Loop time of 0.53921 on 1 procs for 587 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.031227533 -330.045184006 -330.045184006 Force two-norm initial, final = 1.94135 7.47629e-05 Force max component initial, final = 1.86821 6.98097e-05 Final line search alpha, max atom move = 1 6.98097e-05 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41795 | 0.41795 | 0.41795 | 0.0 | 77.51 Neigh | 0.052957 | 0.052957 | 0.052957 | 0.0 | 9.82 Comm | 0.018159 | 0.018159 | 0.018159 | 0.0 | 3.37 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00063419 | 0.00063419 | 0.00063419 | 0.0 | 0.12 Other | | 0.04939 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14710 ave 14710 max 14710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14710 Ave neighs/atom = 126.81 Neighbor list builds = 129 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 : 1739682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1739682 -329.94024 -329.94024 510.62973 66.487872 29.001272 1436.4 -329.94024 0 1739700 -329.95149 -329.95149 -25.882026 22.30344 -20.811087 -79.138433 -329.95149 0 1739800 -329.9525 -329.9525 -1.9411572 -2.2170155 -3.6425405 0.036084346 -329.9525 0 1739900 -329.95251 -329.95251 -0.92821446 -3.0050705 0.36856777 -0.14814068 -329.95251 0 1740000 -329.95251 -329.95251 1.0582646 0.81869279 1.2300354 1.1260657 -329.95251 0 1740100 -329.95251 -329.95251 -0.0012715266 -0.0048247343 0.00074907076 0.00026108373 -329.95251 0 1740200 -329.95251 -329.95251 0.00064085496 -0.00040251787 0.0023899443 -6.4861543e-05 -329.95251 0 1740300 -329.95251 -329.95251 1.396948e-05 1.679665e-05 1.3136141e-05 1.1975648e-05 -329.95251 0 1740400 -329.95251 -329.95251 -1.9399748e-06 -1.973061e-06 -2.4376654e-06 -1.409198e-06 -329.95251 0 1740487 -329.95251 -329.95251 1.2760851e-09 1.4625771e-09 -4.1762989e-10 2.7833081e-09 -329.95251 0 Loop time of 0.691085 on 1 procs for 805 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.940243567 -329.952509602 -329.952509602 Force two-norm initial, final = 1.84773 6.65572e-12 Force max component initial, final = 1.78139 3.45118e-12 Final line search alpha, max atom move = 1 3.45118e-12 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55875 | 0.55875 | 0.55875 | 0.0 | 80.85 Neigh | 0.043192 | 0.043192 | 0.043192 | 0.0 | 6.25 Comm | 0.022265 | 0.022265 | 0.022265 | 0.0 | 3.22 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.02 Modify | 0.00087571 | 0.00087571 | 0.00087571 | 0.0 | 0.13 Other | | 0.06584 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 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 : 1740487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1740487 -329.85886 -329.85886 456.12789 21.111738 32.390464 1314.8815 -329.85886 0 1740500 -329.86773 -329.86773 -1.2666866 16.474094 -36.968709 16.694555 -329.86773 0 1740600 -329.86886 -329.86886 4.3737413 6.5827483 5.0561573 1.4823183 -329.86886 0 1740700 -329.86887 -329.86887 1.4466184 0.44469219 0.1572458 3.7379172 -329.86887 0 1740800 -329.86887 -329.86887 0.82008164 1.1457603 2.3975359 -1.0830513 -329.86887 0 1740900 -329.86887 -329.86887 0.15281028 -0.24511042 0.94760309 -0.24406183 -329.86887 0 1741000 -329.86887 -329.86887 -0.050362757 -0.094386205 0.019941441 -0.076643508 -329.86887 0 1741100 -329.86887 -329.86887 -0.011632467 -0.002475189 -0.019054508 -0.013367704 -329.86887 0 1741200 -329.86887 -329.86887 -0.0011368634 -0.004719213 0.0017531973 -0.00044457455 -329.86887 0 1741300 -329.86887 -329.86887 -2.4095276e-07 -2.3402223e-06 2.1242942e-06 -5.0693015e-07 -329.86887 0 1741400 -329.86887 -329.86887 -5.5473056e-09 -6.0508127e-09 -5.343232e-09 -5.2478721e-09 -329.86887 0 1741430 -329.86887 -329.86887 -7.0036342e-09 -8.1595331e-10 -1.240353e-08 -7.791419e-09 -329.86887 0 Loop time of 0.764422 on 1 procs for 943 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.858861756 -329.868868754 -329.868868754 Force two-norm initial, final = 1.68928 2.11504e-11 Force max component initial, final = 1.63133 1.53939e-11 Final line search alpha, max atom move = 1 1.53939e-11 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63463 | 0.63463 | 0.63463 | 0.0 | 83.02 Neigh | 0.032906 | 0.032906 | 0.032906 | 0.0 | 4.30 Comm | 0.023693 | 0.023693 | 0.023693 | 0.0 | 3.10 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.02 Modify | 0.00094557 | 0.00094557 | 0.00094557 | 0.0 | 0.12 Other | | 0.07208 | | | 9.43 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: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 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 : 1741430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1741430 -329.78704 -329.78704 389.35013 -24.249665 28.310023 1163.99 -329.78704 0 1741500 -329.79461 -329.79461 -11.085421 -12.22164 -8.8180305 -12.216594 -329.79461 0 1741600 -329.79473 -329.79473 0.96451171 0.71579912 0.36725595 1.8104801 -329.79473 0 1741700 -329.79474 -329.79474 0.62527774 0.19047238 0.79512049 0.89024036 -329.79474 0 1741800 -329.79474 -329.79474 -0.7929399 -1.3228044 -1.4798601 0.42384477 -329.79474 0 1741900 -329.79474 -329.79474 0.050111169 0.064176212 0.19805636 -0.11189907 -329.79474 0 1742000 -329.79474 -329.79474 0.028623441 -0.0084062768 0.12736095 -0.033084351 -329.79474 0 1742100 -329.79474 -329.79474 0.061602168 0.1707061 -0.0069494896 0.021049893 -329.79474 0 1742200 -329.79474 -329.79474 -0.00092610079 -0.0052959809 0.0081994459 -0.0056817674 -329.79474 0 1742300 -329.79474 -329.79474 -6.549861e-06 -2.3035249e-05 -1.9598756e-05 2.2984422e-05 -329.79474 0 1742400 -329.79474 -329.79474 6.3980026e-09 -1.0394094e-08 -5.9530053e-08 8.9118154e-08 -329.79474 0 1742500 -329.79474 -329.79474 4.5659959e-08 8.0221901e-08 5.4728704e-08 2.0292722e-09 -329.79474 0 1742544 -329.79474 -329.79474 -3.2264693e-09 -1.3087317e-09 -5.0529131e-09 -3.317763e-09 -329.79474 0 Loop time of 0.943976 on 1 procs for 1114 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.787040847 -329.794735916 -329.794735916 Force two-norm initial, final = 1.49504 9.15001e-12 Force max component initial, final = 1.44465 6.27305e-12 Final line search alpha, max atom move = 1 6.27305e-12 Iterations, force evaluations = 1114 2228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79214 | 0.79214 | 0.79214 | 0.0 | 83.91 Neigh | 0.028974 | 0.028974 | 0.028974 | 0.0 | 3.07 Comm | 0.028768 | 0.028768 | 0.028768 | 0.0 | 3.05 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.02 Modify | 0.0012138 | 0.0012138 | 0.0012138 | 0.0 | 0.13 Other | | 0.09267 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 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 : 1742544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1742544 -329.72443 -329.72443 325.88029 -51.87049 27.748593 1001.7628 -329.72443 0 1742600 -329.72991 -329.72991 -11.548902 -8.9043388 -9.2695346 -16.472833 -329.72991 0 1742700 -329.73006 -329.73006 1.7608125 5.3706707 -0.48812336 0.39988999 -329.73006 0 1742800 -329.73006 -329.73006 1.3913282 3.906752 0.24221191 0.025020662 -329.73006 0 1742900 -329.73007 -329.73007 -0.0071542064 0.29003837 -0.48822686 0.17672587 -329.73007 0 1742964 -329.73007 -329.73007 -0.012042877 -0.026247172 -0.013541074 0.0036596147 -329.73007 0 Loop time of 0.38995 on 1 procs for 420 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.724428941 -329.730066942 -329.730066942 Force two-norm initial, final = 1.28785 3.70557e-05 Force max component initial, final = 1.2437 3.25997e-05 Final line search alpha, max atom move = 1 3.25997e-05 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30195 | 0.30195 | 0.30195 | 0.0 | 77.43 Neigh | 0.038198 | 0.038198 | 0.038198 | 0.0 | 9.80 Comm | 0.013314 | 0.013314 | 0.013314 | 0.0 | 3.41 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.02 Modify | 0.00045776 | 0.00045776 | 0.00045776 | 0.0 | 0.12 Other | | 0.03595 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14708 ave 14708 max 14708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14708 Ave neighs/atom = 126.793 Neighbor list builds = 93 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1742964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1742964 -329.67106 -329.67106 269.41254 -58.99413 31.67588 835.55587 -329.67106 0 1743000 -329.67485 -329.67485 -5.148161 0.94080398 -7.3770634 -9.0082235 -329.67485 0 1743100 -329.67497 -329.67497 -0.74824549 -0.89545652 -0.48598622 -0.86329373 -329.67497 0 1743200 -329.67498 -329.67498 0.00066289981 0.030951213 -0.010547626 -0.018414887 -329.67498 0 1743300 -329.67498 -329.67498 0.03501237 0.088349033 -0.092521179 0.10920926 -329.67498 0 1743400 -329.67498 -329.67498 -0.00020791861 -0.002384789 0.00015968953 0.0016013436 -329.67498 0 1743500 -329.67498 -329.67498 -0.0004443888 -0.00042485752 -0.00052629091 -0.00038201797 -329.67498 0 1743600 -329.67498 -329.67498 -1.4231094e-07 -8.0916563e-08 -8.6642319e-08 -2.5937395e-07 -329.67498 0 1743677 -329.67498 -329.67498 2.2486796e-08 -1.6297254e-07 -8.9671315e-08 3.2010425e-07 -329.67498 0 Loop time of 0.643523 on 1 procs for 713 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.671064551 -329.674975321 -329.674975321 Force two-norm initial, final = 1.07554 4.68698e-10 Force max component initial, final = 1.03763 3.97487e-10 Final line search alpha, max atom move = 1 3.97487e-10 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52297 | 0.52297 | 0.52297 | 0.0 | 81.27 Neigh | 0.036642 | 0.036642 | 0.036642 | 0.0 | 5.69 Comm | 0.020404 | 0.020404 | 0.020404 | 0.0 | 3.17 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.00078654 | 0.00078654 | 0.00078654 | 0.0 | 0.12 Other | | 0.06258 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 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 : 1743677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1743677 -329.62729 -329.62729 218.30328 -49.007715 35.905602 668.01194 -329.62729 0 1743700 -329.62966 -329.62966 13.672722 36.309958 -25.080683 29.78889 -329.62966 0 1743800 -329.6298 -329.6298 0.17000299 0.98127811 -1.2104741 0.73920496 -329.6298 0 1743900 -329.62981 -329.62981 0.1769719 0.1665512 0.2093355 0.155029 -329.62981 0 1744000 -329.62981 -329.62981 -0.034925001 -0.042952509 -0.013053386 -0.048769108 -329.62981 0 1744022 -329.62981 -329.62981 0.00044185675 0.0022353902 0.0025433766 -0.0034531966 -329.62981 0 Loop time of 0.310237 on 1 procs for 345 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 = -329.627293723 -329.629805424 -329.629805424 Force two-norm initial, final = 0.860611 9.1544e-06 Force max component initial, final = 0.829755 4.28909e-06 Final line search alpha, max atom move = 1 4.28909e-06 Iterations, force evaluations = 345 690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2403 | 0.2403 | 0.2403 | 0.0 | 77.46 Neigh | 0.031119 | 0.031119 | 0.031119 | 0.0 | 10.03 Comm | 0.010536 | 0.010536 | 0.010536 | 0.0 | 3.40 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.02 Modify | 0.00035715 | 0.00035715 | 0.00035715 | 0.0 | 0.12 Other | | 0.02786 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14672 ave 14672 max 14672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14672 Ave neighs/atom = 126.483 Neighbor list builds = 77 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1744022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1744022 -329.59368 -329.59368 171.21892 -23.531379 35.890305 501.29784 -329.59368 0 1744100 -329.5951 -329.5951 0.51648911 6.9811037 -0.83398432 -4.5976521 -329.5951 0 1744200 -329.59512 -329.59512 -0.55495777 -0.48831009 -0.35554089 -0.82102232 -329.59512 0 1744300 -329.59512 -329.59512 -0.17354215 -0.030321053 -0.25272079 -0.2375846 -329.59512 0 1744397 -329.59512 -329.59512 0.029796854 0.084000198 -0.035509055 0.040899419 -329.59512 0 Loop time of 0.318496 on 1 procs for 375 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 = -329.59368267 -329.59511533 -329.59511533 Force two-norm initial, final = 0.645621 0.000158373 Force max component initial, final = 0.622794 0.000104381 Final line search alpha, max atom move = 1 0.000104381 Iterations, force evaluations = 375 750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24796 | 0.24796 | 0.24796 | 0.0 | 77.85 Neigh | 0.030592 | 0.030592 | 0.030592 | 0.0 | 9.61 Comm | 0.010706 | 0.010706 | 0.010706 | 0.0 | 3.36 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.02 Modify | 0.00035882 | 0.00035882 | 0.00035882 | 0.0 | 0.11 Other | | 0.02882 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14657 ave 14657 max 14657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14657 Ave neighs/atom = 126.353 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 : 1744397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1744397 -329.57107 -329.57107 123.59178 7.4987868 29.069419 334.20713 -329.57107 0 1744400 -329.57116 -329.57116 141.61533 119.45817 110.89293 194.4949 -329.57116 0 1744500 -329.57173 -329.57173 -9.4688485 -11.755066 -4.4454838 -12.205996 -329.57173 0 1744600 -329.57173 -329.57173 -0.24927779 -0.11270259 -0.2508531 -0.38427768 -329.57173 0 1744700 -329.57173 -329.57173 -0.034503817 -0.050804246 -0.049481011 -0.0032261952 -329.57173 0 1744800 -329.57173 -329.57173 0.0055962271 0.0084255212 0.0031058001 0.0052573599 -329.57173 0 1744900 -329.57173 -329.57173 -8.8546259e-05 -8.3064986e-05 -5.3068574e-05 -0.00012950522 -329.57173 0 1745000 -329.57173 -329.57173 -6.3287358e-08 9.5306373e-08 -3.2861582e-07 4.3447372e-08 -329.57173 0 1745100 -329.57173 -329.57173 -2.2151924e-08 -2.3474504e-08 -3.2106155e-08 -1.0875113e-08 -329.57173 0 1745108 -329.57173 -329.57173 -3.9787977e-09 -2.6614186e-09 -2.3147582e-09 -6.9602162e-09 -329.57173 0 Loop time of 0.570832 on 1 procs for 711 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.57107346 -329.571727007 -329.571727007 Force two-norm initial, final = 0.430746 1.17422e-11 Force max component initial, final = 0.415271 8.64851e-12 Final line search alpha, max atom move = 1 8.64851e-12 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47571 | 0.47571 | 0.47571 | 0.0 | 83.34 Neigh | 0.020516 | 0.020516 | 0.020516 | 0.0 | 3.59 Comm | 0.017903 | 0.017903 | 0.017903 | 0.0 | 3.14 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.03 Modify | 0.00071287 | 0.00071287 | 0.00071287 | 0.0 | 0.12 Other | | 0.05583 | | | 9.78 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: 14649 ave 14649 max 14649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14649 Ave neighs/atom = 126.284 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 : 1745108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1745108 -329.56032 -329.56032 64.509 17.679537 15.230583 160.61688 -329.56032 0 1745200 -329.56049 -329.56049 -0.81253337 -2.0749955 0.22061059 -0.58321519 -329.56049 0 1745300 -329.56049 -329.56049 -0.67483199 -1.2483496 -0.44941201 -0.32673435 -329.56049 0 1745400 -329.56049 -329.56049 0.13537586 0.032027749 0.85621368 -0.48211386 -329.56049 0 1745500 -329.56049 -329.56049 0.0074709294 0.0063542002 0.0047526561 0.011305932 -329.56049 0 1745600 -329.56049 -329.56049 4.8017531e-06 0.00053990808 -0.00064515819 0.00011965537 -329.56049 0 1745629 -329.56049 -329.56049 2.0110207e-05 9.6721871e-05 -9.4212784e-06 -2.696997e-05 -329.56049 0 Loop time of 0.431112 on 1 procs for 521 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.560322211 -329.560487054 -329.560487054 Force two-norm initial, final = 0.208762 2.13219e-07 Force max component initial, final = 0.199598 1.20203e-07 Final line search alpha, max atom move = 1 1.20203e-07 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35404 | 0.35404 | 0.35404 | 0.0 | 82.12 Neigh | 0.021104 | 0.021104 | 0.021104 | 0.0 | 4.90 Comm | 0.013684 | 0.013684 | 0.013684 | 0.0 | 3.17 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00049067 | 0.00049067 | 0.00049067 | 0.0 | 0.11 Other | | 0.0417 | | | 9.67 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: 14657 ave 14657 max 14657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14657 Ave neighs/atom = 126.353 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 : 1745629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1745629 -329.56183 -329.56183 -7.8784885 -1.7136563 -3.0667915 -18.855018 -329.56183 0 1745700 -329.56185 -329.56185 1.9335736 0.53933655 3.2374627 2.0239216 -329.56185 0 1745800 -329.56185 -329.56185 0.0058249703 -0.085695888 0.18732312 -0.084152324 -329.56185 0 1745900 -329.56185 -329.56185 0.36329239 0.42342653 0.52927383 0.13717682 -329.56185 0 1746000 -329.56185 -329.56185 0.0037894294 -0.05024919 -0.028592725 0.090210203 -329.56185 0 1746100 -329.56185 -329.56185 0.0015315799 0.0033782006 0.0050453642 -0.0038288251 -329.56185 0 1746200 -329.56185 -329.56185 4.2463826e-05 -0.00015846668 -4.873348e-05 0.00033459164 -329.56185 0 1746210 -329.56185 -329.56185 -8.3809241e-07 1.5233433e-05 3.2848296e-06 -2.103254e-05 -329.56185 0 Loop time of 0.450362 on 1 procs for 581 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.561833005 -329.561849927 -329.561849927 Force two-norm initial, final = 0.0293702 4.77197e-08 Force max component initial, final = 0.0234325 2.61387e-08 Final line search alpha, max atom move = 1 2.61387e-08 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38572 | 0.38572 | 0.38572 | 0.0 | 85.65 Neigh | 0.0056798 | 0.0056798 | 0.0056798 | 0.0 | 1.26 Comm | 0.013574 | 0.013574 | 0.013574 | 0.0 | 3.01 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.03 Modify | 0.00057864 | 0.00057864 | 0.00057864 | 0.0 | 0.13 Other | | 0.04468 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14657 ave 14657 max 14657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14657 Ave neighs/atom = 126.353 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 : 1746210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1746210 -329.57554 -329.57554 -76.647041 -17.58346 -21.026493 -191.33117 -329.57554 0 1746300 -329.57577 -329.57577 3.0924768 2.8292204 0.77391624 5.6742939 -329.57577 0 1746400 -329.57578 -329.57578 -0.013762832 -0.011045449 0.042442984 -0.072686032 -329.57578 0 1746500 -329.57578 -329.57578 0.0014421048 0.0022180229 0.010254967 -0.0081466757 -329.57578 0 1746502 -329.57578 -329.57578 0.030899855 0.036282873 0.0082872258 0.048129467 -329.57578 0 Loop time of 0.264025 on 1 procs for 292 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.575538586 -329.57577527 -329.57577527 Force two-norm initial, final = 0.248427 7.81645e-05 Force max component initial, final = 0.23778 5.98128e-05 Final line search alpha, max atom move = 1 5.98128e-05 Iterations, force evaluations = 292 584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21298 | 0.21298 | 0.21298 | 0.0 | 80.67 Neigh | 0.016069 | 0.016069 | 0.016069 | 0.0 | 6.09 Comm | 0.0086012 | 0.0086012 | 0.0086012 | 0.0 | 3.26 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.02 Modify | 0.00036645 | 0.00036645 | 0.00036645 | 0.0 | 0.14 Other | | 0.02595 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14677 ave 14677 max 14677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14677 Ave neighs/atom = 126.526 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 : 1746502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1746502 -329.60097 -329.60097 -128.19117 -3.0497063 -34.082511 -347.44128 -329.60097 0 1746600 -329.60173 -329.60173 1.3245072 -1.3023945 1.5222165 3.7536997 -329.60173 0 1746700 -329.60173 -329.60173 0.32554099 0.77098865 -0.36416686 0.56980117 -329.60173 0 1746800 -329.60173 -329.60173 0.46356599 0.21002394 0.94204401 0.23863002 -329.60173 0 1746900 -329.60173 -329.60173 0.014675555 -0.027328201 0.18740896 -0.1160541 -329.60173 0 1747000 -329.60173 -329.60173 -0.01407469 -0.015868088 -0.0084477858 -0.017908197 -329.60173 0 1747100 -329.60173 -329.60173 -0.0051017218 -0.012260312 -0.012916306 0.0098714532 -329.60173 0 1747200 -329.60173 -329.60173 -0.00012991698 0.00080530419 0.00025518879 -0.0014502439 -329.60173 0 1747300 -329.60173 -329.60173 7.4568361e-09 3.3009646e-08 -1.042098e-07 9.3570659e-08 -329.60173 0 1747326 -329.60173 -329.60173 -1.7549892e-09 3.0074626e-08 -1.6730994e-08 -1.8608599e-08 -329.60173 0 Loop time of 0.664982 on 1 procs for 824 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.600971122 -329.601732918 -329.601732918 Force two-norm initial, final = 0.448293 3.30802e-10 Force max component initial, final = 0.431756 7.30789e-11 Final line search alpha, max atom move = 1 7.30789e-11 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55339 | 0.55339 | 0.55339 | 0.0 | 83.22 Neigh | 0.024154 | 0.024154 | 0.024154 | 0.0 | 3.63 Comm | 0.021392 | 0.021392 | 0.021392 | 0.0 | 3.22 Output | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.02 Modify | 0.00086284 | 0.00086284 | 0.00086284 | 0.0 | 0.13 Other | | 0.06505 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14673 ave 14673 max 14673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14673 Ave neighs/atom = 126.491 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1747326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1747326 -329.63736 -329.63736 -168.77097 26.224735 -39.946883 -492.59077 -329.63736 0 1747400 -329.63889 -329.63889 -3.1326246 3.1517615 -8.1062818 -4.4433537 -329.63889 0 1747500 -329.63891 -329.63891 -0.59058262 -0.81816219 -0.35717432 -0.59641135 -329.63891 0 1747600 -329.63891 -329.63891 -0.013685901 -0.0050227105 0.19797819 -0.23401318 -329.63891 0 1747700 -329.63891 -329.63891 -0.0014031524 -0.035685924 0.03022468 0.001251787 -329.63891 0 1747800 -329.63891 -329.63891 -1.7230536e-05 0.00033983904 -5.07224e-05 -0.00034080825 -329.63891 0 1747900 -329.63891 -329.63891 -4.2795322e-07 -1.5312325e-06 -1.1022476e-06 1.3496204e-06 -329.63891 0 1747911 -329.63891 -329.63891 6.4355299e-07 1.244477e-06 9.2431063e-07 -2.3812867e-07 -329.63891 0 Loop time of 0.495023 on 1 procs for 585 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.637362834 -329.638909057 -329.638909057 Force two-norm initial, final = 0.635237 2.22012e-09 Force max component initial, final = 0.612053 1.54593e-09 Final line search alpha, max atom move = 1 1.54593e-09 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40713 | 0.40713 | 0.40713 | 0.0 | 82.24 Neigh | 0.023138 | 0.023138 | 0.023138 | 0.0 | 4.67 Comm | 0.015623 | 0.015623 | 0.015623 | 0.0 | 3.16 Output | 0.00010538 | 0.00010538 | 0.00010538 | 0.0 | 0.02 Modify | 0.00061488 | 0.00061488 | 0.00061488 | 0.0 | 0.12 Other | | 0.04841 | | | 9.78 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: 14664 ave 14664 max 14664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14664 Ave neighs/atom = 126.414 Neighbor list builds = 56 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1747911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1747911 -329.68409 -329.68409 -209.62196 45.73398 -38.969305 -635.63054 -329.68409 0 1748000 -329.68669 -329.68669 4.8879513 -0.2684193 7.0136053 7.9186679 -329.68669 0 1748100 -329.6867 -329.6867 0.43468849 0.63514217 0.52055509 0.1483682 -329.6867 0 1748200 -329.6867 -329.6867 0.20120298 0.21834888 0.32208445 0.063175595 -329.6867 0 1748300 -329.6867 -329.6867 -0.0098679313 -0.026162585 -0.0084829764 0.0050417673 -329.6867 0 1748400 -329.6867 -329.6867 -0.00017445913 -0.0006478745 0.0013405646 -0.0012160675 -329.6867 0 1748500 -329.6867 -329.6867 -0.00040604915 -0.0003289091 -0.00055334549 -0.00033589287 -329.6867 0 1748600 -329.6867 -329.6867 -1.829123e-06 -2.3769834e-05 5.2588076e-06 1.3023657e-05 -329.6867 0 1748700 -329.6867 -329.6867 -6.4526598e-09 -2.2467238e-08 4.167022e-10 2.692556e-09 -329.6867 0 1748721 -329.6867 -329.6867 9.0478411e-08 5.1096689e-07 -3.7615868e-08 -2.0191579e-07 -329.6867 0 Loop time of 0.686995 on 1 procs for 810 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.684091045 -329.686703706 -329.686703706 Force two-norm initial, final = 0.819161 6.884e-10 Force max component initial, final = 0.789655 6.34589e-10 Final line search alpha, max atom move = 1 6.34589e-10 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5667 | 0.5667 | 0.5667 | 0.0 | 82.49 Neigh | 0.029903 | 0.029903 | 0.029903 | 0.0 | 4.35 Comm | 0.0216 | 0.0216 | 0.0216 | 0.0 | 3.14 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.02 Modify | 0.00084543 | 0.00084543 | 0.00084543 | 0.0 | 0.12 Other | | 0.06779 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14673 ave 14673 max 14673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14673 Ave neighs/atom = 126.491 Neighbor list builds = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1748721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1748721 -329.74096 -329.74096 -254.57823 49.036119 -33.495235 -779.27557 -329.74096 0 1748800 -329.74491 -329.74491 -6.9906662 -43.459986 20.09057 2.3974173 -329.74491 0 1748900 -329.74495 -329.74495 0.26793781 0.6434627 0.49940018 -0.33904945 -329.74495 0 1749000 -329.74495 -329.74495 -0.029201076 -0.37932972 -0.07827992 0.37000641 -329.74495 0 1749100 -329.74495 -329.74495 -0.12734701 -0.21021112 -0.30157771 0.12974779 -329.74495 0 1749200 -329.74495 -329.74495 -0.010292311 -0.086476867 -0.10952898 0.16512891 -329.74495 0 1749300 -329.74495 -329.74495 0.020529717 0.02933217 0.013380848 0.018876134 -329.74495 0 1749320 -329.74495 -329.74495 -0.00031345249 -0.0014512977 -0.00014015976 0.00065110005 -329.74495 0 Loop time of 0.495016 on 1 procs for 599 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.740958455 -329.744951325 -329.744951325 Force two-norm initial, final = 1.0023 3.33798e-06 Force max component initial, final = 0.967913 1.80193e-06 Final line search alpha, max atom move = 1 1.80193e-06 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40333 | 0.40333 | 0.40333 | 0.0 | 81.48 Neigh | 0.028405 | 0.028405 | 0.028405 | 0.0 | 5.74 Comm | 0.015731 | 0.015731 | 0.015731 | 0.0 | 3.18 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00060368 | 0.00060368 | 0.00060368 | 0.0 | 0.12 Other | | 0.04683 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14695 ave 14695 max 14695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14695 Ave neighs/atom = 126.681 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 : 1749320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1749320 -329.80817 -329.80817 -303.87523 36.641317 -27.952042 -920.31496 -329.80817 0 1749400 -329.8138 -329.8138 -17.544012 -26.936732 -8.5005455 -17.194759 -329.8138 0 1749500 -329.81386 -329.81386 1.1722484 0.1668641 3.1064788 0.24340243 -329.81386 0 1749600 -329.81386 -329.81386 0.088224782 0.2073705 -0.067086991 0.12439083 -329.81386 0 1749700 -329.81386 -329.81386 0.050317463 0.071511874 0.037229783 0.042210732 -329.81386 0 1749800 -329.81386 -329.81386 -0.0039401956 0.001219356 0.0055181888 -0.018558131 -329.81386 0 1749900 -329.81386 -329.81386 -2.0164127e-06 2.6709894e-05 -2.6441821e-05 -6.3173104e-06 -329.81386 0 1750000 -329.81386 -329.81386 -2.8463354e-07 4.9664062e-06 -4.2824953e-06 -1.5378115e-06 -329.81386 0 1750046 -329.81386 -329.81386 -1.5421691e-08 1.5650293e-06 -6.5976563e-07 -9.5152874e-07 -329.81386 0 Loop time of 0.575825 on 1 procs for 726 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.808173897 -329.81386111 -329.81386111 Force two-norm initial, final = 1.18143 2.50021e-09 Force max component initial, final = 1.14281 1.94254e-09 Final line search alpha, max atom move = 1 1.94254e-09 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47425 | 0.47425 | 0.47425 | 0.0 | 82.36 Neigh | 0.027399 | 0.027399 | 0.027399 | 0.0 | 4.76 Comm | 0.018435 | 0.018435 | 0.018435 | 0.0 | 3.20 Output | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.02 Modify | 0.00073671 | 0.00073671 | 0.00073671 | 0.0 | 0.13 Other | | 0.05487 | | | 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: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 76 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1750046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1750046 -329.88623 -329.88623 -355.62441 8.3006612 -26.437831 -1048.7361 -329.88623 0 1750100 -329.89364 -329.89364 23.856069 16.321347 66.692879 -11.44602 -329.89364 0 1750200 -329.89383 -329.89383 -1.0097578 1.3761467 2.9271725 -7.3325927 -329.89383 0 1750300 -329.89383 -329.89383 3.5350535 6.4900242 1.7367211 2.3784153 -329.89383 0 1750400 -329.89383 -329.89383 -0.00054576578 -0.000772664 -0.00018628152 -0.0006783518 -329.89383 0 1750500 -329.89383 -329.89383 -2.3647153e-06 0.00016247237 -0.00011051581 -5.9050708e-05 -329.89383 0 1750600 -329.89383 -329.89383 1.8129881e-09 2.012971e-08 2.4643285e-08 -3.933403e-08 -329.89383 0 1750636 -329.89383 -329.89383 4.5745193e-08 7.0002149e-08 2.8138126e-08 3.9095305e-08 -329.89383 0 Loop time of 0.527373 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 = -329.886225347 -329.893831961 -329.893831961 Force two-norm initial, final = 1.34531 1.0703e-10 Force max component initial, final = 1.3019 8.68573e-11 Final line search alpha, max atom move = 1 8.68573e-11 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40839 | 0.40839 | 0.40839 | 0.0 | 77.44 Neigh | 0.050872 | 0.050872 | 0.050872 | 0.0 | 9.65 Comm | 0.018053 | 0.018053 | 0.018053 | 0.0 | 3.42 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.03 Modify | 0.00063825 | 0.00063825 | 0.00063825 | 0.0 | 0.12 Other | | 0.04925 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14702 ave 14702 max 14702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14702 Ave neighs/atom = 126.741 Neighbor list builds = 120 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1750636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1750636 -329.97537 -329.97537 -402.35745 -30.44932 -27.949831 -1148.6732 -329.97537 0 1750700 -329.98468 -329.98468 50.881571 32.81551 20.336532 99.492672 -329.98468 0 1750800 -329.98488 -329.98488 2.1061884 3.3087686 0.66156453 2.348232 -329.98488 0 1750900 -329.98488 -329.98488 -0.14838077 0.095287747 0.10581842 -0.64624848 -329.98488 0 1751000 -329.98488 -329.98488 -0.13910302 -0.17834512 -0.17872285 -0.060241096 -329.98488 0 1751100 -329.98488 -329.98488 0.00051342718 0.00050039248 0.00047796382 0.00056192526 -329.98488 0 1751170 -329.98488 -329.98488 -3.9258565e-05 4.2720208e-05 -0.00014224475 -1.8251157e-05 -329.98488 0 Loop time of 0.449955 on 1 procs for 534 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.975373445 -329.984884353 -329.984884353 Force two-norm initial, final = 1.47525 1.87052e-07 Force max component initial, final = 1.42548 1.76457e-07 Final line search alpha, max atom move = 1 1.76457e-07 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36339 | 0.36339 | 0.36339 | 0.0 | 80.76 Neigh | 0.028289 | 0.028289 | 0.028289 | 0.0 | 6.29 Comm | 0.014467 | 0.014467 | 0.014467 | 0.0 | 3.22 Output | 8.5354e-05 | 8.5354e-05 | 8.5354e-05 | 0.0 | 0.02 Modify | 0.00056148 | 0.00056148 | 0.00056148 | 0.0 | 0.12 Other | | 0.04316 | | | 9.59 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: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 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 : 1751170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1751170 -330.07455 -330.07455 -430.10373 -63.151571 -21.895901 -1205.2637 -330.07455 0 1751200 -330.08506 -330.08506 -19.806124 -44.645944 -9.5990094 -5.1734197 -330.08506 0 1751300 -330.08558 -330.08558 -0.73960576 -2.982514 0.74292376 0.020772961 -330.08558 0 1751400 -330.08558 -330.08558 0.094036806 -2.4248184 -2.6082093 5.3151381 -330.08558 0 1751500 -330.08559 -330.08559 -0.013075704 0.041338778 -0.021933296 -0.058632595 -330.08559 0 1751600 -330.08559 -330.08559 -0.090517027 -0.036775007 -0.15846982 -0.076306249 -330.08559 0 1751700 -330.08559 -330.08559 -0.016630978 -0.014853876 -0.021680552 -0.013358505 -330.08559 0 1751800 -330.08559 -330.08559 -0.0042554083 -0.024052034 -0.0035778093 0.014863618 -330.08559 0 1751900 -330.08559 -330.08559 0.00016854257 0.00023837789 0.0001515332 0.00011571662 -330.08559 0 1752000 -330.08559 -330.08559 -1.811831e-07 -1.1431066e-07 -9.8683222e-08 -3.3055544e-07 -330.08559 0 1752081 -330.08559 -330.08559 -9.1861208e-09 -1.3527723e-08 -3.2756551e-09 -1.0754985e-08 -330.08559 0 Loop time of 0.722379 on 1 procs for 911 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.074551642 -330.085585688 -330.085585688 Force two-norm initial, final = 1.55156 2.34994e-11 Force max component initial, final = 1.49514 1.67717e-11 Final line search alpha, max atom move = 1 1.67717e-11 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59201 | 0.59201 | 0.59201 | 0.0 | 81.95 Neigh | 0.037077 | 0.037077 | 0.037077 | 0.0 | 5.13 Comm | 0.022773 | 0.022773 | 0.022773 | 0.0 | 3.15 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.03 Modify | 0.00089407 | 0.00089407 | 0.00089407 | 0.0 | 0.12 Other | | 0.06943 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14720 ave 14720 max 14720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14720 Ave neighs/atom = 126.897 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 : 1752081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1752081 -330.18011 -330.18011 -429.68321 -80.382389 2.2781256 -1210.9454 -330.18011 0 1752100 -330.19116 -330.19116 -5.7836467 -16.380337 5.4792016 -6.4498048 -330.19116 0 1752200 -330.19193 -330.19193 -1.8446529 -2.9095384 -6.4230174 3.7985969 -330.19193 0 1752300 -330.19195 -330.19195 -2.6103633 -4.6316304 4.8315809 -8.0310405 -330.19195 0 1752400 -330.19195 -330.19195 -0.11969188 -0.071487359 -0.15658331 -0.13100497 -330.19195 0 1752500 -330.19195 -330.19195 -1.2188461e-05 6.861632e-05 0.00032721235 -0.00043239405 -330.19195 0 1752600 -330.19195 -330.19195 2.7390197e-08 -5.7943543e-07 2.6154489e-07 4.0006113e-07 -330.19195 0 1752607 -330.19195 -330.19195 1.2948478e-07 2.3420102e-07 -3.4181559e-07 4.9606892e-07 -330.19195 0 Loop time of 0.436373 on 1 procs for 526 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.180113257 -330.191951109 -330.191951109 Force two-norm initial, final = 1.56246 8.14069e-10 Force max component initial, final = 1.50161 6.15289e-10 Final line search alpha, max atom move = 1 6.15289e-10 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34552 | 0.34552 | 0.34552 | 0.0 | 79.18 Neigh | 0.034737 | 0.034737 | 0.034737 | 0.0 | 7.96 Comm | 0.014489 | 0.014489 | 0.014489 | 0.0 | 3.32 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.00053477 | 0.00053477 | 0.00053477 | 0.0 | 0.12 Other | | 0.04099 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14742 ave 14742 max 14742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14742 Ave neighs/atom = 127.086 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 : 1752607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1752607 -330.28573 -330.28573 -407.70017 -99.555551 39.74191 -1163.2869 -330.28573 0 1752700 -330.29735 -330.29735 -30.903358 12.789895 -22.969035 -82.530934 -330.29735 0 1752800 -330.29746 -330.29746 0.68229445 -0.097398867 -0.57980671 2.7240889 -330.29746 0 1752900 -330.29746 -330.29746 2.1493803 0.75490863 4.1685297 1.5247024 -330.29746 0 1753000 -330.29746 -330.29746 -0.6547222 -0.82783104 -1.2214937 0.08515819 -330.29746 0 1753100 -330.29746 -330.29746 -0.085831051 -0.084059292 -0.003172565 -0.1702613 -330.29746 0 1753200 -330.29746 -330.29746 -0.10191088 0.039749395 -0.17010998 -0.17537205 -330.29746 0 1753300 -330.29746 -330.29746 -0.062530908 -0.070184771 -0.15051792 0.033109968 -330.29746 0 1753400 -330.29746 -330.29746 -0.0016005734 -0.0026403977 2.9275883e-05 -0.0021905984 -330.29746 0 1753500 -330.29746 -330.29746 7.1760056e-07 6.5786554e-07 7.4518663e-07 7.4974951e-07 -330.29746 0 1753552 -330.29746 -330.29746 -2.0738219e-09 -1.3193431e-08 -2.1537402e-09 9.1257054e-09 -330.29746 0 Loop time of 0.683909 on 1 procs for 945 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.285731732 -330.297459716 -330.297459716 Force two-norm initial, final = 1.50612 2.58031e-11 Force max component initial, final = 1.44198 1.63454e-11 Final line search alpha, max atom move = 1 1.63454e-11 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56737 | 0.56737 | 0.56737 | 0.0 | 82.96 Neigh | 0.029965 | 0.029965 | 0.029965 | 0.0 | 4.38 Comm | 0.021401 | 0.021401 | 0.021401 | 0.0 | 3.13 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.0008347 | 0.0008347 | 0.0008347 | 0.0 | 0.12 Other | | 0.06419 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14780 Ave neighs/atom = 127.414 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 : 1753552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1753552 -330.38359 -330.38359 -369.26354 -136.3212 80.192836 -1051.6622 -330.38359 0 1753600 -330.3938 -330.3938 -46.979054 22.669518 -89.697933 -73.908749 -330.3938 0 1753700 -330.39406 -330.39406 11.146636 22.950707 7.6113983 2.877801 -330.39406 0 1753800 -330.39407 -330.39407 -0.17171715 -1.7747872 0.23148076 1.028155 -330.39407 0 1753900 -330.39407 -330.39407 -0.49135961 0.64003163 0.52774764 -2.6418581 -330.39407 0 1754000 -330.39407 -330.39407 0.022447797 0.024274839 0.030191748 0.012876803 -330.39407 0 1754100 -330.39407 -330.39407 0.12954327 0.28361246 0.041147162 0.063870187 -330.39407 0 1754200 -330.39407 -330.39407 0.0063400439 0.014667104 -0.010435572 0.0147886 -330.39407 0 1754300 -330.39407 -330.39407 0.00055194819 0.0003332455 -0.00057275429 0.0018953534 -330.39407 0 1754400 -330.39407 -330.39407 3.1355653e-06 6.4532156e-06 9.6497711e-05 -9.3544231e-05 -330.39407 0 1754500 -330.39407 -330.39407 1.1415256e-07 -1.9697712e-06 1.0480194e-06 1.2642094e-06 -330.39407 0 1754531 -330.39407 -330.39407 -2.1852494e-07 -5.7763744e-07 -4.0824888e-07 3.3031151e-07 -330.39407 0 Loop time of 0.750642 on 1 procs for 979 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.383590123 -330.394069265 -330.394069265 Force two-norm initial, final = 1.37241 9.81246e-10 Force max component initial, final = 1.30318 7.15456e-10 Final line search alpha, max atom move = 1 7.15456e-10 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60786 | 0.60786 | 0.60786 | 0.0 | 80.98 Neigh | 0.045287 | 0.045287 | 0.045287 | 0.0 | 6.03 Comm | 0.02442 | 0.02442 | 0.02442 | 0.0 | 3.25 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.03 Modify | 0.00087619 | 0.00087619 | 0.00087619 | 0.0 | 0.12 Other | | 0.072 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 128 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1754531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1754531 -330.46545 -330.46545 -302.90066 -178.02012 120.57452 -851.2564 -330.46545 0 1754600 -330.47308 -330.47308 11.807254 9.7823925 10.548838 15.090531 -330.47308 0 1754700 -330.47324 -330.47324 0.71698298 4.1118494 -1.3455033 -0.61539714 -330.47324 0 1754800 -330.47325 -330.47325 -0.0022174182 -0.035709773 3.2706573 -3.2415998 -330.47325 0 1754900 -330.47325 -330.47325 0.93346538 0.96212396 0.68024197 1.1580302 -330.47325 0 1755000 -330.47325 -330.47325 -0.00051836231 -0.0026940135 -0.0021616499 0.0033005764 -330.47325 0 1755100 -330.47325 -330.47325 -4.0776991e-05 -3.6105279e-05 -5.689277e-05 -2.9332924e-05 -330.47325 0 1755200 -330.47325 -330.47325 -1.65684e-08 -2.9426793e-08 -1.0334847e-08 -9.9435588e-09 -330.47325 0 1755300 -330.47325 -330.47325 -3.0027523e-09 -6.1679808e-09 9.2178813e-10 -3.7620642e-09 -330.47325 0 1755340 -330.47325 -330.47325 -5.5285231e-09 -4.2348445e-10 -7.8304927e-09 -8.3315922e-09 -330.47325 0 Loop time of 0.593609 on 1 procs for 809 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 = -330.465446009 -330.473245675 -330.473245675 Force two-norm initial, final = 1.13316 1.7599e-11 Force max component initial, final = 1.05453 1.03242e-11 Final line search alpha, max atom move = 1 1.03242e-11 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48469 | 0.48469 | 0.48469 | 0.0 | 81.65 Neigh | 0.034545 | 0.034545 | 0.034545 | 0.0 | 5.82 Comm | 0.018944 | 0.018944 | 0.018944 | 0.0 | 3.19 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.02 Modify | 0.00073767 | 0.00073767 | 0.00073767 | 0.0 | 0.12 Other | | 0.05456 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 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 : 1755340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1755340 -330.52394 -330.52394 -192.52175 -194.58578 160.39066 -543.37012 -330.52394 0 1755400 -330.52769 -330.52769 0.84887081 8.8024692 -1.6148999 -4.6409568 -330.52769 0 1755500 -330.52777 -330.52777 3.1061529 4.6089941 0.77620051 3.9332642 -330.52777 0 1755600 -330.52777 -330.52777 -0.21060316 -2.4227956 1.8675561 -0.076569982 -330.52777 0 1755700 -330.52777 -330.52777 0.039532738 -0.12689372 -0.05343045 0.29892239 -330.52777 0 1755800 -330.52777 -330.52777 -0.032395866 -0.10537895 -0.045843005 0.054034361 -330.52777 0 1755854 -330.52777 -330.52777 -0.0077925373 -0.0010330299 -0.0062500513 -0.016094531 -330.52777 0 Loop time of 0.387954 on 1 procs for 514 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.523939155 -330.527773654 -330.527773654 Force two-norm initial, final = 0.771215 3.70104e-05 Force max component initial, final = 0.672952 1.99373e-05 Final line search alpha, max atom move = 1 1.99373e-05 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30914 | 0.30914 | 0.30914 | 0.0 | 79.69 Neigh | 0.029695 | 0.029695 | 0.029695 | 0.0 | 7.65 Comm | 0.013248 | 0.013248 | 0.013248 | 0.0 | 3.41 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00045514 | 0.00045514 | 0.00045514 | 0.0 | 0.12 Other | | 0.03533 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14810 ave 14810 max 14810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14810 Ave neighs/atom = 127.672 Neighbor list builds = 82 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1755854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1755854 -330.55508 -330.55508 -71.957824 -190.89329 195.0746 -220.05478 -330.55508 0 1755900 -330.55582 -330.55582 4.3922663 1.7514517 3.3003159 8.1250312 -330.55582 0 1756000 -330.55586 -330.55586 0.00015195193 -0.39003582 0.1907648 0.19972687 -330.55586 0 1756100 -330.55586 -330.55586 -0.043056029 -0.10526329 -0.058426282 0.034521486 -330.55586 0 1756200 -330.55586 -330.55586 -0.033576017 -0.061849217 -0.034328641 -0.0045501922 -330.55586 0 1756300 -330.55586 -330.55586 -0.00025446601 -0.0011532079 0.0014385092 -0.0010486993 -330.55586 0 1756400 -330.55586 -330.55586 -4.9362773e-05 -8.5313844e-05 0.00026755008 -0.00033032455 -330.55586 0 1756500 -330.55586 -330.55586 -9.2155129e-06 -1.0152676e-05 -7.0437888e-06 -1.0450074e-05 -330.55586 0 1756600 -330.55586 -330.55586 -1.2381511e-08 -2.9790647e-08 -2.7970404e-08 2.0616519e-08 -330.55586 0 1756700 -330.55586 -330.55586 -1.8572289e-09 -4.5197596e-09 4.4306644e-11 -1.0962336e-09 -330.55586 0 1756745 -330.55586 -330.55586 -5.400577e-09 -6.3395713e-09 -5.2977767e-09 -4.5643829e-09 -330.55586 0 Loop time of 0.671262 on 1 procs for 891 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.555077496 -330.555856872 -330.555856872 Force two-norm initial, final = 0.443675 1.19152e-11 Force max component initial, final = 0.272483 7.85101e-12 Final line search alpha, max atom move = 1 7.85101e-12 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56154 | 0.56154 | 0.56154 | 0.0 | 83.65 Neigh | 0.023363 | 0.023363 | 0.023363 | 0.0 | 3.48 Comm | 0.020947 | 0.020947 | 0.020947 | 0.0 | 3.12 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.00087523 | 0.00087523 | 0.00087523 | 0.0 | 0.13 Other | | 0.06438 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3432 ave 3432 max 3432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 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 : 1756745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1756745 -330.56062 -330.56062 -10.460374 -213.39456 215.80371 -33.790272 -330.56062 0 1756800 -330.56074 -330.56074 -0.036381058 0.18237591 -0.53771046 0.24619137 -330.56074 0 1756900 -330.56074 -330.56074 1.3630198 1.3190807 1.0367401 1.7332387 -330.56074 0 1757000 -330.56074 -330.56074 0.001766528 0.1356651 -0.086885535 -0.04347998 -330.56074 0 1757100 -330.56074 -330.56074 0.0012581356 -0.0060479171 -0.010827104 0.020649428 -330.56074 0 1757200 -330.56074 -330.56074 -0.00035322662 -0.00043602799 -0.00026403584 -0.00035961602 -330.56074 0 1757300 -330.56074 -330.56074 -1.7360161e-06 -6.782721e-06 -1.0441216e-05 1.2015889e-05 -330.56074 0 1757326 -330.56074 -330.56074 1.7719509e-06 2.2438383e-06 1.47908e-06 1.5929344e-06 -330.56074 0 Loop time of 0.400302 on 1 procs for 581 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.560622398 -330.560737635 -330.560737635 Force two-norm initial, final = 0.37869 3.87793e-09 Force max component initial, final = 0.2672 2.77901e-09 Final line search alpha, max atom move = 1 2.77901e-09 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34439 | 0.34439 | 0.34439 | 0.0 | 86.03 Neigh | 0.0044663 | 0.0044663 | 0.0044663 | 0.0 | 1.12 Comm | 0.011804 | 0.011804 | 0.011804 | 0.0 | 2.95 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.02 Modify | 0.00047994 | 0.00047994 | 0.00047994 | 0.0 | 0.12 Other | | 0.03906 | | | 9.76 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: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1757326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.481 | 4.481 | 4.481 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1757326 -330.54651 -330.54651 25.433406 -233.18619 221.82047 87.665935 -330.54651 0 1757400 -330.5467 -330.5467 1.17913 2.4315287 -1.789668 2.8955293 -330.5467 0 1757500 -330.54671 -330.54671 -0.21694484 -0.85451164 0.023835061 0.17984206 -330.54671 0 1757600 -330.54671 -330.54671 -0.4365005 -0.28467505 -0.97423518 -0.050591284 -330.54671 0 1757700 -330.54671 -330.54671 0.05125584 0.0017791444 0.054070976 0.097917399 -330.54671 0 1757800 -330.54671 -330.54671 -0.0027592427 -0.003432823 -0.0058261677 0.00098126252 -330.54671 0 1757900 -330.54671 -330.54671 -6.9015241e-06 -9.7135755e-06 -7.7007447e-06 -3.2902521e-06 -330.54671 0 1758000 -330.54671 -330.54671 1.7851842e-07 -6.2867057e-08 6.2158413e-07 -2.3161815e-08 -330.54671 0 1758033 -330.54671 -330.54671 -8.2234593e-10 -1.5710153e-08 -6.3690731e-09 1.9612188e-08 -330.54671 0 Loop time of 0.508009 on 1 procs for 707 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 = -330.54650638 -330.546707136 -330.546707136 Force two-norm initial, final = 0.414718 3.45677e-11 Force max component initial, final = 0.28872 2.42817e-11 Final line search alpha, max atom move = 1 2.42817e-11 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43335 | 0.43335 | 0.43335 | 0.0 | 85.30 Neigh | 0.0085106 | 0.0085106 | 0.0085106 | 0.0 | 1.68 Comm | 0.015996 | 0.015996 | 0.015996 | 0.0 | 3.15 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.000633 | 0.000633 | 0.000633 | 0.0 | 0.12 Other | | 0.0494 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14808 Ave neighs/atom = 127.655 Neighbor list builds = 24 Dangerous builds = 14 All done Total wall time: 0:28:18 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.08997 4.08997 4.08997 Created orthogonal box = (0 0 0) to (5.00917 2.89205 136.958) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.6789 5.7841 7.08404 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 2 1 35 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) = 4.354 | 4.354 | 4.354 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -329.14132 -329.14132 3401.966 -525.33478 -525.33478 11256.568 -329.14132 0 100 -330.09229 -330.09229 -99.101743 -66.552643 -143.39977 -87.35282 -330.09229 0 200 -330.09668 -330.09668 -59.219898 -73.342613 103.15911 -207.47619 -330.09668 0 300 -330.09923 -330.09923 -6.9159577 -9.8356901 -5.5403601 -5.3718229 -330.09923 0 400 -330.09939 -330.09939 5.0755592 -19.939105 10.36096 24.804823 -330.09939 0 500 -330.45046 -330.45046 -414.24535 -25.636399 -837.58475 -379.51489 -330.45046 0 600 -330.50777 -330.50777 -212.56612 -125.83796 -218.51821 -293.34219 -330.50777 0 700 -330.53861 -330.53861 59.205422 35.112422 94.219366 48.284479 -330.53861 0 800 -330.54519 -330.54519 -65.631342 220.28618 -297.96143 -119.21877 -330.54519 0 900 -330.55737 -330.55737 129.5286 78.155455 183.13215 127.29819 -330.55737 0 1000 -330.55875 -330.55875 -0.34906954 15.479376 38.456292 -54.982877 -330.55875 0 1100 -330.56674 -330.56674 15.353062 14.917544 21.951136 9.1905071 -330.56674 0 1200 -330.56706 -330.56706 14.039838 16.69535 46.109737 -20.685574 -330.56706 0 1300 -330.56719 -330.56719 31.462117 22.018059 35.155947 37.212345 -330.56719 0 1400 -330.56737 -330.56737 -2.3406905 0.60946024 3.1190132 -10.750545 -330.56737 0 1500 -330.5675 -330.5675 -8.1021212 -17.999834 2.1931531 -8.4996823 -330.5675 0 1600 -330.56754 -330.56754 -0.55391658 -6.3182688 0.20871769 4.4478014 -330.56754 0 1700 -330.56778 -330.56778 -0.44746569 0.043766355 0.22338713 -1.6095505 -330.56778 0 1800 -330.56779 -330.56779 0.045713787 0.0635838 -0.28316524 0.3567228 -330.56779 0 1900 -330.56779 -330.56779 -0.31112833 -0.67158359 -0.25771419 -0.0040872104 -330.56779 0 2000 -330.56779 -330.56779 -0.092851789 -0.087491831 0.0002327506 -0.19129629 -330.56779 0 2100 -330.56779 -330.56779 -0.3075377 -0.10880515 -0.42713923 -0.38666873 -330.56779 0 2200 -330.56779 -330.56779 -0.069876264 -0.31861507 0.17096614 -0.061979859 -330.56779 0 2300 -330.56779 -330.56779 -0.16706723 -0.44218375 -0.1560166 0.096998654 -330.56779 0 2400 -330.56779 -330.56779 -0.0022597853 -0.0014593177 -0.0058440409 0.00052400262 -330.56779 0 2440 -330.56779 -330.56779 -0.0087257372 -0.027787583 0.024645652 -0.023035281 -330.56779 0 Loop time of 2.02218 on 1 procs for 2440 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.14131683 -330.567787029 -330.567787029 Force two-norm initial, final = 15.1224 5.64862e-05 Force max component initial, final = 13.9398 3.4489e-05 Final line search alpha, max atom move = 1 3.4489e-05 Iterations, force evaluations = 2440 4877 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4146 | 1.4146 | 1.4146 | 0.0 | 69.95 Neigh | 0.36797 | 0.36797 | 0.36797 | 0.0 | 18.20 Comm | 0.077531 | 0.077531 | 0.077531 | 0.0 | 3.83 Output | 0.00042152 | 0.00042152 | 0.00042152 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1617 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3432 ave 3432 max 3432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14811 ave 14811 max 14811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14811 Ave neighs/atom = 127.681 Neighbor list builds = 1070 Dangerous builds = 645 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2440 -329.00395 -329.00395 3664.2498 1425.6847 -2429.8771 11996.942 -329.00395 0 2500 -330.04545 -330.04545 718.38878 483.64569 608.33521 1063.1854 -330.04545 0 2600 -330.39639 -330.39639 -531.29178 -584.06194 -408.75782 -601.0556 -330.39639 0 2700 -330.54736 -330.54736 -133.60462 -110.28513 -190.77042 -99.75833 -330.54736 0 2800 -330.55876 -330.55876 2.1118684 -85.369131 -67.085428 158.79016 -330.55876 0 2900 -330.55995 -330.55995 12.345768 18.678274 2.1900621 16.168969 -330.55995 0 3000 -330.56094 -330.56094 1.6459274 -3.8763584 4.6409847 4.1731561 -330.56094 0 3100 -330.56121 -330.56121 -22.844153 -31.19297 -32.201849 -5.137639 -330.56121 0 3200 -330.56134 -330.56134 -5.1424777 -9.9918599 0.5347617 -5.9703348 -330.56134 0 3300 -330.56138 -330.56138 -6.0750149 -12.314498 -2.124737 -3.7858094 -330.56138 0 3400 -330.56145 -330.56145 5.3922173 0.32716835 12.856119 2.9933648 -330.56145 0 3500 -330.56148 -330.56148 0.0026949858 0.014869505 -0.73145371 0.72466916 -330.56148 0 3600 -330.56149 -330.56149 0.53685886 1.4734766 0.79628558 -0.65918565 -330.56149 0 3700 -330.56149 -330.56149 0.49998671 1.8868588 0.024069744 -0.41096846 -330.56149 0 3800 -330.56149 -330.56149 0.36955313 -0.68210874 0.78482396 1.0059442 -330.56149 0 3900 -330.56149 -330.56149 0.50339453 0.25042816 0.57145205 0.68830337 -330.56149 0 4000 -330.56149 -330.56149 0.49862945 0.26064065 0.57238522 0.66286248 -330.56149 0 4100 -330.56149 -330.56149 0.4593106 0.38300317 0.69533639 0.29959225 -330.56149 0 4200 -330.56149 -330.56149 0.36239585 -0.68451758 1.8541312 -0.082426107 -330.56149 0 4300 -330.56149 -330.56149 0.0014031508 -0.0034081366 9.6495645e-05 0.0075210933 -330.56149 0 4400 -330.56149 -330.56149 0.015123593 0.0093902283 0.030201505 0.0057790454 -330.56149 0 4500 -330.56149 -330.56149 0.058153183 0.071708079 0.040638163 0.062113307 -330.56149 0 4600 -330.56149 -330.56149 0.025915399 0.018976078 0.022953666 0.035816454 -330.56149 0 4700 -330.56149 -330.56149 -0.00030217126 0.0018447414 -0.0069525774 0.0042013223 -330.56149 0 4789 -330.56149 -330.56149 -0.010541622 -0.0067735512 -0.012372448 -0.012478868 -330.56149 0 Loop time of 1.93533 on 1 procs for 2349 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 = -329.003949082 -330.561494475 -330.561494475 Force two-norm initial, final = 16.4353 2.33601e-05 Force max component initial, final = 14.8537 1.54496e-05 Final line search alpha, max atom move = 1 1.54496e-05 Iterations, force evaluations = 2349 4692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4976 | 1.4976 | 1.4976 | 0.0 | 77.38 Neigh | 0.20165 | 0.20165 | 0.20165 | 0.0 | 10.42 Comm | 0.066014 | 0.066014 | 0.066014 | 0.0 | 3.41 Output | 0.00042558 | 0.00042558 | 0.00042558 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1697 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14809 ave 14809 max 14809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14809 Ave neighs/atom = 127.664 Neighbor list builds = 568 Dangerous builds = 336 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4789 -330.56122 -330.56122 0.48673748 -36.141182 35.923718 1.6776767 -330.56122 0 4800 -330.56123 -330.56123 -0.28644439 -0.26380258 -1.2740042 0.6784736 -330.56123 0 4900 -330.56123 -330.56123 -0.038324642 0.068742408 -0.13044961 -0.053266728 -330.56123 0 5000 -330.56123 -330.56123 -0.0043805603 -0.0013860303 -0.0062785378 -0.0054771128 -330.56123 0 5100 -330.56123 -330.56123 -0.00051869874 0.0003379446 -0.0012778896 -0.00061615118 -330.56123 0 5200 -330.56123 -330.56123 -2.8569037e-07 -2.083567e-05 2.4107825e-05 -4.129226e-06 -330.56123 0 5251 -330.56123 -330.56123 5.2947851e-08 1.1341534e-08 8.1592071e-08 6.5909947e-08 -330.56123 0 Loop time of 0.349416 on 1 procs for 462 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.561223491 -330.56122615 -330.56122615 Force two-norm initial, final = 0.0631726 1.50226e-10 Force max component initial, final = 0.0447482 1.01018e-10 Final line search alpha, max atom move = 1 1.01018e-10 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30424 | 0.30424 | 0.30424 | 0.0 | 87.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010347 | 0.010347 | 0.010347 | 0.0 | 2.96 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.02 Modify | 0.00043464 | 0.00043464 | 0.00043464 | 0.0 | 0.12 Other | | 0.03431 | | | 9.82 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: 14809 ave 14809 max 14809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14809 Ave neighs/atom = 127.664 Neighbor 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 : 5251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5251 -330.56043 -330.56043 1.4455134 -36.692268 36.076639 4.9521699 -330.56043 0 5300 -330.56044 -330.56044 -0.66697324 -0.87203544 0.20074308 -1.3296274 -330.56044 0 5400 -330.56044 -330.56044 -0.075418489 -0.073857894 -0.11446655 -0.037931023 -330.56044 0 5500 -330.56044 -330.56044 -0.073688128 -0.022040572 -0.16028783 -0.03873598 -330.56044 0 5546 -330.56044 -330.56044 -0.046729533 -0.065028709 0.0047771903 -0.079937079 -330.56044 0 Loop time of 0.215524 on 1 procs for 295 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 = -330.560432252 -330.560435211 -330.560435211 Force two-norm initial, final = 0.064075 0.000146526 Force max component initial, final = 0.0454305 9.89738e-05 Final line search alpha, max atom move = 1 9.89738e-05 Iterations, force evaluations = 295 590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18869 | 0.18869 | 0.18869 | 0.0 | 87.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0061219 | 0.0061219 | 0.0061219 | 0.0 | 2.84 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.02 Modify | 0.00026131 | 0.00026131 | 0.00026131 | 0.0 | 0.12 Other | | 0.0204 | | | 9.47 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: 14809 ave 14809 max 14809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14809 Ave neighs/atom = 127.664 Neighbor 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 : 5546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5546 -330.55914 -330.55914 2.2969103 -37.243173 36.160876 7.9730274 -330.55914 0 5600 -330.55914 -330.55914 0.023979097 0.014137497 0.12659625 -0.068796454 -330.55914 0 5700 -330.55914 -330.55914 -0.0093244206 -0.0082152585 -0.0098975665 -0.0098604367 -330.55914 0 5800 -330.55914 -330.55914 -0.00032652535 -0.00030196239 -0.00039663729 -0.00028097638 -330.55914 0 5877 -330.55914 -330.55914 8.9386467e-05 8.1734942e-05 6.5427304e-06 0.00017988173 -330.55914 0 Loop time of 0.237154 on 1 procs for 331 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.559140071 -330.559143592 -330.559143592 Force two-norm initial, final = 0.0651432 2.45602e-07 Force max component initial, final = 0.0461127 2.2272e-07 Final line search alpha, max atom move = 1 2.2272e-07 Iterations, force evaluations = 331 662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20638 | 0.20638 | 0.20638 | 0.0 | 87.03 Neigh | 0.00064087 | 0.00064087 | 0.00064087 | 0.0 | 0.27 Comm | 0.0070679 | 0.0070679 | 0.0070679 | 0.0 | 2.98 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.02 Modify | 0.00027752 | 0.00027752 | 0.00027752 | 0.0 | 0.12 Other | | 0.02274 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14809 ave 14809 max 14809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14809 Ave neighs/atom = 127.664 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 : 5877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5877 -330.55737 -330.55737 3.1898756 -37.59195 36.174637 10.986939 -330.55737 0 5900 -330.55737 -330.55737 2.4075526 3.3019079 2.4988629 1.4218869 -330.55737 0 6000 -330.55737 -330.55737 -0.061615382 -0.10849126 -0.12305953 0.046704649 -330.55737 0 6100 -330.55737 -330.55737 -0.015903368 0.0093059968 0.031814079 -0.08883018 -330.55737 0 6200 -330.55737 -330.55737 0.050384568 0.052572515 0.047342366 0.051238821 -330.55737 0 6300 -330.55737 -330.55737 0.008315163 0.0059422616 0.0066542873 0.01234894 -330.55737 0 6400 -330.55737 -330.55737 9.0127451e-09 1.8072612e-08 6.7163364e-09 2.2492867e-09 -330.55737 0 6423 -330.55737 -330.55737 -8.9806717e-07 -2.4244388e-08 -6.4046759e-07 -2.0294895e-06 -330.55737 0 Loop time of 0.42053 on 1 procs for 546 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.557369989 -330.557374256 -330.557374256 Force two-norm initial, final = 0.0661939 2.65724e-09 Force max component initial, final = 0.0465447 2.51281e-09 Final line search alpha, max atom move = 1 2.51281e-09 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36556 | 0.36556 | 0.36556 | 0.0 | 86.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012355 | 0.012355 | 0.012355 | 0.0 | 2.94 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00050759 | 0.00050759 | 0.00050759 | 0.0 | 0.12 Other | | 0.04201 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14809 ave 14809 max 14809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14809 Ave neighs/atom = 127.664 Neighbor 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 : 6423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6423 -330.55515 -330.55515 3.9834503 -37.933006 36.132481 13.750876 -330.55515 0 6500 -330.55515 -330.55515 -0.49828807 0.50324967 -0.78732667 -1.2107872 -330.55515 0 6600 -330.55515 -330.55515 -0.3096498 -0.15415813 -0.30517709 -0.46961416 -330.55515 0 6700 -330.55515 -330.55515 -0.14082613 -0.20977525 -0.12800599 -0.084697143 -330.55515 0 6800 -330.55515 -330.55515 0.016727878 0.035194952 0.022868178 -0.007879496 -330.55515 0 6893 -330.55515 -330.55515 0.00067236343 0.00065710514 0.0007034849 0.00065650025 -330.55515 0 Loop time of 0.375958 on 1 procs for 470 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.555145855 -330.555151043 -330.555151043 Force two-norm initial, final = 0.0673229 1.44601e-06 Force max component initial, final = 0.0469671 8.70988e-07 Final line search alpha, max atom move = 1 8.70988e-07 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32643 | 0.32643 | 0.32643 | 0.0 | 86.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011212 | 0.011212 | 0.011212 | 0.0 | 2.98 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00048709 | 0.00048709 | 0.00048709 | 0.0 | 0.13 Other | | 0.03775 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14809 ave 14809 max 14809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14809 Ave neighs/atom = 127.664 Neighbor 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 : 6893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6893 -330.55249 -330.55249 4.7252491 -38.199754 36.031146 16.344356 -330.55249 0 6900 -330.5525 -330.5525 -0.83323433 -1.1078411 -0.74221727 -0.64964464 -330.5525 0 7000 -330.5525 -330.5525 -0.042008411 -0.25161743 -0.10513518 0.23072738 -330.5525 0 7100 -330.5525 -330.5525 -0.068195242 -0.21852435 -0.1286406 0.14257923 -330.5525 0 7200 -330.5525 -330.5525 -0.0089606797 -0.039650604 -0.023111488 0.035880053 -330.5525 0 7281 -330.5525 -330.5525 2.1480774e-06 -0.00013345297 -0.00024803104 0.00038792824 -330.5525 0 Loop time of 0.321356 on 1 procs for 388 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 = -330.552492267 -330.552498499 -330.552498499 Force two-norm initial, final = 0.068445 6.04398e-06 Force max component initial, final = 0.0472975 1.21096e-06 Final line search alpha, max atom move = 1 1.21096e-06 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27824 | 0.27824 | 0.27824 | 0.0 | 86.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0096209 | 0.0096209 | 0.0096209 | 0.0 | 2.99 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00041771 | 0.00041771 | 0.00041771 | 0.0 | 0.13 Other | | 0.033 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14809 ave 14809 max 14809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14809 Ave neighs/atom = 127.664 Neighbor 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 : 7281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7281 -330.54943 -330.54943 5.4120342 -38.394552 35.868639 18.762016 -330.54943 0 7300 -330.54944 -330.54944 -0.57251272 0.21861323 -0.91309498 -1.0230564 -330.54944 0 7400 -330.54944 -330.54944 -0.44252793 -0.20925659 -0.25777332 -0.86055388 -330.54944 0 7500 -330.54944 -330.54944 -0.026586928 -0.048019516 -0.0536748 0.021933531 -330.54944 0 7600 -330.54944 -330.54944 -0.0085672212 0.0021036791 -0.015229097 -0.012576246 -330.54944 0 7700 -330.54944 -330.54944 0.0075502545 0.0074191058 0.0058981605 0.0093334972 -330.54944 0 7800 -330.54944 -330.54944 7.249583e-06 6.5753734e-06 8.0184873e-06 7.1548883e-06 -330.54944 0 7900 -330.54944 -330.54944 -2.5072702e-08 -3.8542302e-08 -3.6415109e-08 -2.6069563e-10 -330.54944 0 7941 -330.54944 -330.54944 2.819675e-09 3.6907667e-09 6.0998133e-09 -1.3315549e-09 -330.54944 0 Loop time of 0.5128 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 = -330.549434354 -330.549441716 -330.549441716 Force two-norm initial, final = 0.0695255 1.00921e-11 Force max component initial, final = 0.0475389 7.5523e-12 Final line search alpha, max atom move = 1 7.5523e-12 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44543 | 0.44543 | 0.44543 | 0.0 | 86.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015218 | 0.015218 | 0.015218 | 0.0 | 2.97 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.03 Modify | 0.00067449 | 0.00067449 | 0.00067449 | 0.0 | 0.13 Other | | 0.05134 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14809 ave 14809 max 14809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14809 Ave neighs/atom = 127.664 Neighbor 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 : 7941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7941 -330.546 -330.546 6.0471915 -38.514937 35.650167 21.006344 -330.546 0 8000 -330.54601 -330.54601 0.56102139 0.48477506 0.83943713 0.35885197 -330.54601 0 8100 -330.54601 -330.54601 -0.028753157 -0.057728981 0.095560513 -0.124091 -330.54601 0 8200 -330.54601 -330.54601 -0.050396716 -0.096544233 -0.10698618 0.052340264 -330.54601 0 8300 -330.54601 -330.54601 0.0005540807 -0.051328558 0.042525586 0.010465215 -330.54601 0 8400 -330.54601 -330.54601 8.5452047e-06 -0.00029588926 0.00026361937 5.79055e-05 -330.54601 0 8500 -330.54601 -330.54601 -7.832261e-07 -2.4756285e-07 -1.2166855e-06 -8.8542995e-07 -330.54601 0 8600 -330.54601 -330.54601 2.0000091e-07 2.0064285e-07 2.372543e-07 1.6210559e-07 -330.54601 0 8613 -330.54601 -330.54601 -6.6048094e-08 5.733096e-09 -1.4773265e-07 -5.6144727e-08 -330.54601 0 Loop time of 0.539284 on 1 procs for 672 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.54599764 -330.54600618 -330.54600618 Force two-norm initial, final = 0.0705377 2.14234e-10 Force max component initial, final = 0.0476882 1.82912e-10 Final line search alpha, max atom move = 1 1.82912e-10 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46587 | 0.46587 | 0.46587 | 0.0 | 86.39 Neigh | 0.0016088 | 0.0016088 | 0.0016088 | 0.0 | 0.30 Comm | 0.016279 | 0.016279 | 0.016279 | 0.0 | 3.02 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00073004 | 0.00073004 | 0.00073004 | 0.0 | 0.14 Other | | 0.05467 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14809 ave 14809 max 14809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14809 Ave neighs/atom = 127.664 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 : 8613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8613 -330.54221 -330.54221 6.7020932 -38.550585 35.430971 23.225894 -330.54221 0 8700 -330.54222 -330.54222 -0.3918395 0.26424762 -0.97952592 -0.4602402 -330.54222 0 8800 -330.54222 -330.54222 -0.064205063 -0.37596485 0.22354144 -0.040191788 -330.54222 0 8900 -330.54222 -330.54222 -0.081590376 -0.087263548 -0.19360511 0.036097531 -330.54222 0 9000 -330.54222 -330.54222 -0.20529596 -0.20733091 -0.21428802 -0.19426895 -330.54222 0 9005 -330.54222 -330.54222 0.00021840703 -0.00071419968 -0.001873124 0.0032425447 -330.54222 0 Loop time of 0.307849 on 1 procs for 392 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.542207782 -330.542217604 -330.542217604 Force two-norm initial, final = 0.071573 1.6429e-05 Force max component initial, final = 0.0477327 4.01481e-06 Final line search alpha, max atom move = 1 4.01481e-06 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26726 | 0.26726 | 0.26726 | 0.0 | 86.82 Neigh | 0.00066209 | 0.00066209 | 0.00066209 | 0.0 | 0.22 Comm | 0.0091407 | 0.0091407 | 0.0091407 | 0.0 | 2.97 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.03 Modify | 0.00040054 | 0.00040054 | 0.00040054 | 0.0 | 0.13 Other | | 0.0303 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14809 ave 14809 max 14809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14809 Ave neighs/atom = 127.664 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 : 9005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9005 -330.53809 -330.53809 7.0664564 -38.550128 34.970085 24.779411 -330.53809 0 9100 -330.5381 -330.5381 -0.019301473 -0.0034647712 -0.028975815 -0.025463834 -330.5381 0 9200 -330.5381 -330.5381 -0.023093732 -0.024075058 -0.018655514 -0.026550625 -330.5381 0 9300 -330.5381 -330.5381 -7.6716912e-06 -0.00025736579 -0.00082479931 0.00105915 -330.5381 0 9400 -330.5381 -330.5381 1.6165616e-07 2.3239672e-05 -2.945599e-05 6.7012868e-06 -330.5381 0 9482 -330.5381 -330.5381 3.7515907e-09 3.0282612e-09 2.9527694e-09 5.2737416e-09 -330.5381 0 Loop time of 0.392231 on 1 procs for 477 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.538090832 -330.538101682 -330.538101682 Force two-norm initial, final = 0.0721074 1.32626e-11 Force max component initial, final = 0.0477324 6.52981e-12 Final line search alpha, max atom move = 1 6.52981e-12 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33977 | 0.33977 | 0.33977 | 0.0 | 86.63 Neigh | 0.00067186 | 0.00067186 | 0.00067186 | 0.0 | 0.17 Comm | 0.01154 | 0.01154 | 0.01154 | 0.0 | 2.94 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.02 Modify | 0.0005157 | 0.0005157 | 0.0005157 | 0.0 | 0.13 Other | | 0.03966 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14817 ave 14817 max 14817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14817 Ave neighs/atom = 127.733 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 : 9482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9482 -330.53367 -330.53367 7.1127059 -38.51032 34.25303 25.595408 -330.53367 0 9500 -330.53368 -330.53368 -2.3571968 -3.2233302 -0.28219267 -3.5660675 -330.53368 0 9600 -330.53368 -330.53368 -0.085935807 -0.14158553 -0.052137151 -0.064084738 -330.53368 0 9700 -330.53368 -330.53368 -0.0012852995 -0.0017330652 -0.002556355 0.00043352181 -330.53368 0 9800 -330.53368 -330.53368 -6.6727583e-05 -8.3193925e-05 -9.4233152e-05 -2.2755673e-05 -330.53368 0 9885 -330.53368 -330.53368 8.1572258e-09 1.3947941e-06 -1.6112071e-06 2.4088466e-07 -330.53368 0 Loop time of 0.332152 on 1 procs for 403 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.533673463 -330.533684895 -330.533684895 Force two-norm initial, final = 0.0720318 4.0771e-09 Force max component initial, final = 0.0476835 1.99493e-09 Final line search alpha, max atom move = 1 1.99493e-09 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28767 | 0.28767 | 0.28767 | 0.0 | 86.61 Neigh | 0.0010073 | 0.0010073 | 0.0010073 | 0.0 | 0.30 Comm | 0.0096502 | 0.0096502 | 0.0096502 | 0.0 | 2.91 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.00044131 | 0.00044131 | 0.00044131 | 0.0 | 0.13 Other | | 0.0333 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14817 ave 14817 max 14817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14817 Ave neighs/atom = 127.733 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 : 9885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9885 -330.52898 -330.52898 8.1484096 -38.250839 34.290613 28.405455 -330.52898 0 9900 -330.52899 -330.52899 -2.9254049 -3.8211442 0.52094854 -5.4760189 -330.52899 0 10000 -330.52899 -330.52899 0.0231566 0.021092737 0.0031247618 0.045252302 -330.52899 0 10007 -330.52899 -330.52899 -0.0098458324 -0.01334594 0.0049076785 -0.021099236 -330.52899 0 Loop time of 0.0972879 on 1 procs for 122 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 = -330.528980756 -330.528993683 -330.528993683 Force two-norm initial, final = 0.0736183 4.20036e-05 Force max component initial, final = 0.0473625 2.61248e-05 Final line search alpha, max atom move = 1 2.61248e-05 Iterations, force evaluations = 122 244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.082711 | 0.082711 | 0.082711 | 0.0 | 85.02 Neigh | 0.002003 | 0.002003 | 0.002003 | 0.0 | 2.06 Comm | 0.0030398 | 0.0030398 | 0.0030398 | 0.0 | 3.12 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.04 Modify | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.11 Other | | 0.009392 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14817 ave 14817 max 14817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14817 Ave neighs/atom = 127.733 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 : 10007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10007 -330.52404 -330.52404 10.316641 -37.784912 35.211581 33.523255 -330.52404 0 10100 -330.52405 -330.52405 -0.081737619 -0.26434308 -0.05003944 0.069169663 -330.52405 0 10200 -330.52405 -330.52405 -0.016627794 0.051427516 0.026032029 -0.12734293 -330.52405 0 10300 -330.52405 -330.52405 -0.13297181 -0.11624086 -0.16860603 -0.11406853 -330.52405 0 10400 -330.52405 -330.52405 -0.0059425189 -0.018007443 -0.036769006 0.036948893 -330.52405 0 10500 -330.52405 -330.52405 0.00077149267 4.603553e-05 -0.00015404822 0.0024224907 -330.52405 0 10598 -330.52405 -330.52405 1.4065099e-06 3.6589924e-06 -4.753309e-06 5.3138463e-06 -330.52405 0 Loop time of 0.480646 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 = -330.524035005 -330.524051496 -330.524051496 Force two-norm initial, final = 0.0774753 4.62977e-08 Force max component initial, final = 0.0467859 1.15228e-08 Final line search alpha, max atom move = 1 1.15228e-08 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41454 | 0.41454 | 0.41454 | 0.0 | 86.25 Neigh | 0.0022259 | 0.0022259 | 0.0022259 | 0.0 | 0.46 Comm | 0.014422 | 0.014422 | 0.014422 | 0.0 | 3.00 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.02 Modify | 0.00060916 | 0.00060916 | 0.00060916 | 0.0 | 0.13 Other | | 0.04875 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14817 ave 14817 max 14817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14817 Ave neighs/atom = 127.733 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 : 10598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10598 -330.51886 -330.51886 11.178538 -37.398491 35.075895 35.858209 -330.51886 0 10600 -330.51887 -330.51887 -1.0100218 3.2696357 0.90272868 -7.2024299 -330.51887 0 10700 -330.51888 -330.51888 -0.22178316 -0.18491974 -0.015232988 -0.46519674 -330.51888 0 10800 -330.51888 -330.51888 -0.12723467 -0.15278341 -0.037616225 -0.19130438 -330.51888 0 10835 -330.51888 -330.51888 0.027104431 0.022973833 0.038580748 0.019758712 -330.51888 0 Loop time of 0.177896 on 1 procs for 237 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 = -330.518862526 -330.518881453 -330.518881453 Force two-norm initial, final = 0.0788733 7.35365e-05 Force max component initial, final = 0.0463079 4.77705e-05 Final line search alpha, max atom move = 1 4.77705e-05 Iterations, force evaluations = 237 474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15248 | 0.15248 | 0.15248 | 0.0 | 85.71 Neigh | 0.0029471 | 0.0029471 | 0.0029471 | 0.0 | 1.66 Comm | 0.005286 | 0.005286 | 0.005286 | 0.0 | 2.97 Output | 5.3406e-05 | 5.3406e-05 | 5.3406e-05 | 0.0 | 0.03 Modify | 0.00023842 | 0.00023842 | 0.00023842 | 0.0 | 0.13 Other | | 0.0169 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14817 ave 14817 max 14817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14817 Ave neighs/atom = 127.733 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 : 10835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10835 -330.51349 -330.51349 10.039868 -37.152239 33.395839 33.876003 -330.51349 0 10900 -330.51351 -330.51351 -0.84380293 -0.58093209 -1.0480506 -0.90242614 -330.51351 0 11000 -330.51351 -330.51351 -0.049342607 -0.087189946 -0.078299706 0.017461831 -330.51351 0 11100 -330.51351 -330.51351 -0.012494106 -0.016043247 -0.011680671 -0.009758399 -330.51351 0 11200 -330.51351 -330.51351 -0.00096833154 -0.00097407962 -0.00078492115 -0.0011459939 -330.51351 0 11300 -330.51351 -330.51351 -1.8887683e-06 -1.926219e-06 -1.9399958e-06 -1.80009e-06 -330.51351 0 11325 -330.51351 -330.51351 -2.4886865e-08 -9.9669677e-07 1.7355946e-06 -8.135584e-07 -330.51351 0 Loop time of 0.364061 on 1 procs for 490 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.513490868 -330.513508659 -330.513508659 Force two-norm initial, final = 0.0760296 2.68883e-09 Force max component initial, final = 0.0460034 2.14903e-09 Final line search alpha, max atom move = 1 2.14903e-09 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31446 | 0.31446 | 0.31446 | 0.0 | 86.38 Neigh | 0.0029531 | 0.0029531 | 0.0029531 | 0.0 | 0.81 Comm | 0.01071 | 0.01071 | 0.01071 | 0.0 | 2.94 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00044417 | 0.00044417 | 0.00044417 | 0.0 | 0.12 Other | | 0.03541 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14817 ave 14817 max 14817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14817 Ave neighs/atom = 127.733 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 : 11325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11325 -330.50794 -330.50794 9.4789949 -36.747501 32.118231 33.066255 -330.50794 0 11400 -330.50796 -330.50796 -0.4009888 -0.16019535 -0.20259135 -0.8401797 -330.50796 0 11500 -330.50796 -330.50796 -0.23956294 -0.32220404 -0.42676232 0.030277536 -330.50796 0 11600 -330.50796 -330.50796 -0.39423271 -0.40065005 -0.44345871 -0.33858936 -330.50796 0 11700 -330.50796 -330.50796 -0.071661068 -0.14257308 0.038883922 -0.11129404 -330.50796 0 11779 -330.50796 -330.50796 0.018269655 0.031663744 -0.0059676748 0.029112896 -330.50796 0 Loop time of 0.317434 on 1 procs for 454 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.50794306 -330.507959947 -330.507959947 Force two-norm initial, final = 0.074242 5.46236e-05 Force max component initial, final = 0.0455027 3.92102e-05 Final line search alpha, max atom move = 1 3.92102e-05 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27524 | 0.27524 | 0.27524 | 0.0 | 86.71 Neigh | 0.0024807 | 0.0024807 | 0.0024807 | 0.0 | 0.78 Comm | 0.0093017 | 0.0093017 | 0.0093017 | 0.0 | 2.93 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.0003922 | 0.0003922 | 0.0003922 | 0.0 | 0.12 Other | | 0.02994 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14817 ave 14817 max 14817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14817 Ave neighs/atom = 127.733 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 : 11779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11779 -330.50224 -330.50224 9.74251 -36.107121 31.474 33.860651 -330.50224 0 11800 -330.50226 -330.50226 -1.7087875 -6.0842167 0.10862208 0.84923213 -330.50226 0 11900 -330.50226 -330.50226 -0.11042258 0.11436831 -0.12575297 -0.31988309 -330.50226 0 12000 -330.50226 -330.50226 -0.039555645 0.0049868295 -0.24338211 0.11972834 -330.50226 0 12100 -330.50226 -330.50226 0.11241507 0.098807903 0.14795803 0.090479286 -330.50226 0 12200 -330.50226 -330.50226 -0.00044731957 0.00061257355 -0.00051311257 -0.0014414197 -330.50226 0 12300 -330.50226 -330.50226 2.7098215e-06 3.8340354e-05 -3.9560425e-06 -2.6254847e-05 -330.50226 0 12400 -330.50226 -330.50226 1.2854155e-05 8.9854315e-06 1.9101169e-05 1.0475865e-05 -330.50226 0 12500 -330.50226 -330.50226 3.7633271e-09 1.4319448e-09 2.0502582e-08 -1.0644545e-08 -330.50226 0 12587 -330.50226 -330.50226 2.0879169e-09 2.1094228e-09 2.7570053e-10 3.8786273e-09 -330.50226 0 Loop time of 0.602129 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 = -330.502242273 -330.50225958 -330.50225958 Force two-norm initial, final = 0.0740047 1.3136e-11 Force max component initial, final = 0.0447102 4.80268e-12 Final line search alpha, max atom move = 1 4.80268e-12 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5225 | 0.5225 | 0.5225 | 0.0 | 86.78 Neigh | 0.003284 | 0.003284 | 0.003284 | 0.0 | 0.55 Comm | 0.017608 | 0.017608 | 0.017608 | 0.0 | 2.92 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.000772 | 0.000772 | 0.000772 | 0.0 | 0.13 Other | | 0.05783 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14825 ave 14825 max 14825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14825 Ave neighs/atom = 127.802 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 : 12587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12587 -330.49641 -330.49641 10.172385 -35.4618 30.999284 34.979671 -330.49641 0 12600 -330.49643 -330.49643 2.0013477 1.5063229 1.9790908 2.5186295 -330.49643 0 12700 -330.49643 -330.49643 -0.050051657 -0.062855705 -0.069348207 -0.01795106 -330.49643 0 12800 -330.49643 -330.49643 -0.069006562 0.032132989 -0.14903284 -0.090119837 -330.49643 0 12900 -330.49643 -330.49643 -0.0011049867 -0.0021325788 -0.00010187261 -0.0010805087 -330.49643 0 13000 -330.49643 -330.49643 -7.8324511e-06 8.8803118e-05 -4.5279855e-05 -6.7020616e-05 -330.49643 0 13045 -330.49643 -330.49643 5.8341563e-07 -7.1489854e-06 1.752879e-05 -8.6295579e-06 -330.49643 0 Loop time of 0.338972 on 1 procs for 458 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.496412746 -330.496431353 -330.496431353 Force two-norm initial, final = 0.0741024 2.58409e-08 Force max component initial, final = 0.0439115 2.1705e-08 Final line search alpha, max atom move = 1 2.1705e-08 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29404 | 0.29404 | 0.29404 | 0.0 | 86.74 Neigh | 0.0019822 | 0.0019822 | 0.0019822 | 0.0 | 0.58 Comm | 0.010019 | 0.010019 | 0.010019 | 0.0 | 2.96 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.0004437 | 0.0004437 | 0.0004437 | 0.0 | 0.13 Other | | 0.03241 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14825 ave 14825 max 14825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14825 Ave neighs/atom = 127.802 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 : 13045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13045 -330.49048 -330.49048 9.9701056 -34.79074 30.00509 34.695967 -330.49048 0 13100 -330.4905 -330.4905 -0.44875778 -0.55571118 0.039456101 -0.83001827 -330.4905 0 13200 -330.4905 -330.4905 -0.0017152375 0.038732526 0.087432633 -0.13131087 -330.4905 0 13300 -330.4905 -330.4905 0.0001892857 0.0052139997 -0.018181515 0.013535373 -330.4905 0 13400 -330.4905 -330.4905 0.0025046054 0.0025887793 0.0027951915 0.0021298455 -330.4905 0 13500 -330.4905 -330.4905 -2.6404501e-07 -8.2144222e-08 -4.1321601e-07 -2.967748e-07 -330.4905 0 13527 -330.4905 -330.4905 -1.0027942e-08 -5.7409509e-09 -2.2539099e-08 -1.8037767e-09 -330.4905 0 Loop time of 0.376569 on 1 procs for 482 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.490479114 -330.490497358 -330.490497358 Force two-norm initial, final = 0.0726955 1.6788e-10 Force max component initial, final = 0.043081 3.64782e-11 Final line search alpha, max atom move = 1 3.64782e-11 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32466 | 0.32466 | 0.32466 | 0.0 | 86.22 Neigh | 0.0030246 | 0.0030246 | 0.0030246 | 0.0 | 0.80 Comm | 0.011207 | 0.011207 | 0.011207 | 0.0 | 2.98 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.04 Modify | 0.00048304 | 0.00048304 | 0.00048304 | 0.0 | 0.13 Other | | 0.03704 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14825 ave 14825 max 14825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14825 Ave neighs/atom = 127.802 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 : 13527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13527 -330.48446 -330.48446 9.1983391 -34.06885 28.554124 33.109744 -330.48446 0 13600 -330.48448 -330.48448 -0.10403763 -0.10264842 -0.30873636 0.099271878 -330.48448 0 13700 -330.48448 -330.48448 0.011906392 0.010275547 0.01218811 0.013255519 -330.48448 0 13800 -330.48448 -330.48448 -1.094708e-05 -6.966163e-06 -1.1274311e-05 -1.4600767e-05 -330.48448 0 13899 -330.48448 -330.48448 -1.0739979e-07 2.2483004e-06 -3.1043972e-07 -2.26006e-06 -330.48448 0 Loop time of 0.287476 on 1 procs for 372 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 = -330.484464162 -330.484481152 -330.484481152 Force two-norm initial, final = 0.0699886 3.97726e-09 Force max component initial, final = 0.0421875 2.79858e-09 Final line search alpha, max atom move = 1 2.79858e-09 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24701 | 0.24701 | 0.24701 | 0.0 | 85.92 Neigh | 0.0039108 | 0.0039108 | 0.0039108 | 0.0 | 1.36 Comm | 0.0085123 | 0.0085123 | 0.0085123 | 0.0 | 2.96 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.02 Modify | 0.00036025 | 0.00036025 | 0.00036025 | 0.0 | 0.13 Other | | 0.02763 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14825 ave 14825 max 14825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14825 Ave neighs/atom = 127.802 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 : 13899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13899 -330.47839 -330.47839 8.591038 -33.206533 27.221206 31.758441 -330.47839 0 13900 -330.47839 -330.47839 -21.060231 -26.595672 -14.61414 -21.970883 -330.47839 0 14000 -330.47841 -330.47841 0.38494839 0.41831502 0.6033595 0.13317066 -330.47841 0 14100 -330.47841 -330.47841 0.014583367 -0.0039398531 0.041887309 0.0058026449 -330.47841 0 14200 -330.47841 -330.47841 0.019684155 0.038216797 0.032464066 -0.011628398 -330.47841 0 14300 -330.47841 -330.47841 0.00074881673 0.00069279414 0.000848348 0.00070530804 -330.47841 0 14400 -330.47841 -330.47841 -1.1608189e-07 -4.886091e-08 -1.9006367e-07 -1.093211e-07 -330.47841 0 14500 -330.47841 -330.47841 -9.9472275e-10 -1.6304529e-09 6.7185714e-09 -8.0722867e-09 -330.47841 0 14523 -330.47841 -330.47841 4.6064757e-09 6.5979963e-09 3.1287989e-09 4.0926317e-09 -330.47841 0 Loop time of 0.463479 on 1 procs for 624 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 = -330.478390426 -330.478406331 -330.478406331 Force two-norm initial, final = 0.0674732 1.2758e-11 Force max component initial, final = 0.0411201 8.17083e-12 Final line search alpha, max atom move = 1 8.17083e-12 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40103 | 0.40103 | 0.40103 | 0.0 | 86.53 Neigh | 0.0029764 | 0.0029764 | 0.0029764 | 0.0 | 0.64 Comm | 0.013708 | 0.013708 | 0.013708 | 0.0 | 2.96 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.03 Modify | 0.00057888 | 0.00057888 | 0.00057888 | 0.0 | 0.12 Other | | 0.04506 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14825 ave 14825 max 14825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14825 Ave neighs/atom = 127.802 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 : 14523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14523 -330.47228 -330.47228 9.356711 -32.095787 26.954078 33.211842 -330.47228 0 14600 -330.4723 -330.4723 1.669964 0.84520242 1.9989312 2.1657584 -330.4723 0 14700 -330.4723 -330.4723 -0.0012579247 0.026554563 -0.023734728 -0.0065936088 -330.4723 0 14750 -330.4723 -330.4723 -0.0021341998 -0.001128319 -0.0024186641 -0.0028556162 -330.4723 0 Loop time of 0.178976 on 1 procs for 227 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 = -330.472278532 -330.472295047 -330.472295047 Force two-norm initial, final = 0.0676462 4.89232e-06 Force max component initial, final = 0.0411271 3.53612e-06 Final line search alpha, max atom move = 1 3.53612e-06 Iterations, force evaluations = 227 454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15262 | 0.15262 | 0.15262 | 0.0 | 85.28 Neigh | 0.003536 | 0.003536 | 0.003536 | 0.0 | 1.98 Comm | 0.0053177 | 0.0053177 | 0.0053177 | 0.0 | 2.97 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.02 Modify | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.14 Other | | 0.01721 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14819 ave 14819 max 14819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14819 Ave neighs/atom = 127.75 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 : 14750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14750 -330.46615 -330.46615 10.487069 -30.843401 26.956938 35.347669 -330.46615 0 14800 -330.46617 -330.46617 0.41461134 -0.03791608 0.64059108 0.64115902 -330.46617 0 14900 -330.46617 -330.46617 0.38440731 0.30183709 -0.25945973 1.1108446 -330.46617 0 15000 -330.46617 -330.46617 0.24024499 0.74884495 -0.0024979494 -0.02561204 -330.46617 0 15100 -330.46617 -330.46617 0.31912138 0.25532933 0.18790043 0.51413438 -330.46617 0 15174 -330.46617 -330.46617 -0.00033595939 -0.0026128996 0.00014681493 0.0014582065 -330.46617 0 Loop time of 0.309662 on 1 procs for 424 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.466149134 -330.466166824 -330.466166824 Force two-norm initial, final = 0.0685538 1.92764e-05 Force max component initial, final = 0.0437723 5.33559e-06 Final line search alpha, max atom move = 1 5.33559e-06 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2666 | 0.2666 | 0.2666 | 0.0 | 86.09 Neigh | 0.00403 | 0.00403 | 0.00403 | 0.0 | 1.30 Comm | 0.0090783 | 0.0090783 | 0.0090783 | 0.0 | 2.93 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.03 Modify | 0.0003891 | 0.0003891 | 0.0003891 | 0.0 | 0.13 Other | | 0.02948 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3427 ave 3427 max 3427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 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 -330.46002 -330.46002 11.449719 -29.492416 26.812098 37.029475 -330.46002 0 15200 -330.46004 -330.46004 0.91216311 5.7204189 -1.6592001 -1.3247294 -330.46004 0 15300 -330.46004 -330.46004 -0.054746825 0.11749262 -0.008934451 -0.27279864 -330.46004 0 15400 -330.46004 -330.46004 -0.19856993 0.016195422 -0.27116794 -0.34073726 -330.46004 0 15500 -330.46004 -330.46004 -0.41087047 -0.34197836 -0.49509112 -0.39554195 -330.46004 0 15600 -330.46004 -330.46004 0.0067597483 0.0079827081 0.0070695607 0.005226976 -330.46004 0 15698 -330.46004 -330.46004 3.2293946e-05 -0.00037947289 0.00030072039 0.00017563434 -330.46004 0 Loop time of 0.370544 on 1 procs for 524 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.46002236 -330.460041018 -330.460041018 Force two-norm initial, final = 0.069044 6.51053e-07 Force max component initial, final = 0.0458554 4.69944e-07 Final line search alpha, max atom move = 1 4.69944e-07 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32118 | 0.32118 | 0.32118 | 0.0 | 86.68 Neigh | 0.003577 | 0.003577 | 0.003577 | 0.0 | 0.97 Comm | 0.010866 | 0.010866 | 0.010866 | 0.0 | 2.93 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.03 Modify | 0.00046992 | 0.00046992 | 0.00046992 | 0.0 | 0.13 Other | | 0.03435 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3427 ave 3427 max 3427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 15698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15698 -330.45392 -330.45392 11.789309 -28.064628 26.159142 37.273414 -330.45392 0 15700 -330.45392 -330.45392 -0.78346974 2.9479867 1.6288603 -6.9272562 -330.45392 0 15800 -330.45394 -330.45394 -0.071162004 -0.7794108 0.64470661 -0.07878182 -330.45394 0 15900 -330.45394 -330.45394 -0.017838772 -0.055536227 0.048334846 -0.046314934 -330.45394 0 16000 -330.45394 -330.45394 0.0052312438 0.024545337 -0.029787473 0.020935867 -330.45394 0 16100 -330.45394 -330.45394 -9.5533787e-07 -1.8025331e-05 2.2678579e-05 -7.5192617e-06 -330.45394 0 16127 -330.45394 -330.45394 2.2882217e-08 3.80848e-08 -7.3390361e-09 3.7900886e-08 -330.45394 0 Loop time of 0.289519 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 = -330.453918107 -330.453937029 -330.453937029 Force two-norm initial, final = 0.0679647 1.96707e-10 Force max component initial, final = 0.046158 4.71652e-11 Final line search alpha, max atom move = 1 4.71652e-11 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25082 | 0.25082 | 0.25082 | 0.0 | 86.63 Neigh | 0.0029685 | 0.0029685 | 0.0029685 | 0.0 | 1.03 Comm | 0.0082946 | 0.0082946 | 0.0082946 | 0.0 | 2.86 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.04 Modify | 0.0003736 | 0.0003736 | 0.0003736 | 0.0 | 0.13 Other | | 0.02696 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 16127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16127 -330.44786 -330.44786 11.749563 -26.534825 25.189569 36.593944 -330.44786 0 16200 -330.44787 -330.44787 -0.38814761 -0.80628654 0.27665271 -0.63480899 -330.44787 0 16300 -330.44787 -330.44787 -0.10648469 0.24937629 -0.30801289 -0.26081747 -330.44787 0 16400 -330.44787 -330.44787 -0.077386399 -0.29716966 0.11496563 -0.049955163 -330.44787 0 16500 -330.44787 -330.44787 0.001660189 -0.0023551092 0.0049056106 0.0024300654 -330.44787 0 16600 -330.44787 -330.44787 0.00030645284 -0.00035689452 0.00070009658 0.00057615646 -330.44787 0 16670 -330.44787 -330.44787 1.0399685e-05 3.6962639e-05 2.7338462e-05 -3.3102045e-05 -330.44787 0 Loop time of 0.40332 on 1 procs for 543 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 = -330.447856068 -330.447874304 -330.447874304 Force two-norm initial, final = 0.0658074 7.16936e-08 Force max component initial, final = 0.0453171 4.57759e-08 Final line search alpha, max atom move = 1 4.57759e-08 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3491 | 0.3491 | 0.3491 | 0.0 | 86.56 Neigh | 0.0028312 | 0.0028312 | 0.0028312 | 0.0 | 0.70 Comm | 0.011935 | 0.011935 | 0.011935 | 0.0 | 2.96 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00055385 | 0.00055385 | 0.00055385 | 0.0 | 0.14 Other | | 0.03881 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14795 ave 14795 max 14795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14795 Ave neighs/atom = 127.543 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 : 16670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16670 -330.44185 -330.44185 11.783472 -24.866322 24.260781 35.955958 -330.44185 0 16700 -330.44187 -330.44187 1.1170293 -6.0003108 4.0740492 5.2773494 -330.44187 0 16800 -330.44187 -330.44187 0.074047629 -0.31899046 0.17513767 0.36599568 -330.44187 0 16900 -330.44187 -330.44187 0.19296779 -0.0055894228 0.28913673 0.29535607 -330.44187 0 17000 -330.44187 -330.44187 0.013025965 -0.022794415 -0.0080524844 0.069924795 -330.44187 0 17100 -330.44187 -330.44187 0.00010034269 -2.6724517e-05 3.6128607e-05 0.00029162398 -330.44187 0 17200 -330.44187 -330.44187 -5.8582427e-08 1.8098889e-08 2.5979247e-08 -2.1982542e-07 -330.44187 0 17293 -330.44187 -330.44187 -2.6929377e-09 -2.1090339e-08 -1.419984e-08 2.7211366e-08 -330.44187 0 Loop time of 0.479372 on 1 procs for 623 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.441854837 -330.441872344 -330.441872344 Force two-norm initial, final = 0.0636477 4.95217e-11 Force max component initial, final = 0.0445275 3.36978e-11 Final line search alpha, max atom move = 1 3.36978e-11 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41424 | 0.41424 | 0.41424 | 0.0 | 86.41 Neigh | 0.003696 | 0.003696 | 0.003696 | 0.0 | 0.77 Comm | 0.013947 | 0.013947 | 0.013947 | 0.0 | 2.91 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.0006423 | 0.0006423 | 0.0006423 | 0.0 | 0.13 Other | | 0.04675 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14795 ave 14795 max 14795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14795 Ave neighs/atom = 127.543 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 : 17293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17293 -330.43593 -330.43593 11.886747 -23.058894 23.368631 35.350503 -330.43593 0 17300 -330.43595 -330.43595 -1.8048198 -2.3414262 -0.17816043 -2.8948726 -330.43595 0 17400 -330.43595 -330.43595 0.010765961 0.0094492325 0.11022776 -0.087379107 -330.43595 0 17500 -330.43595 -330.43595 -0.0043780662 -0.0061672878 -0.0046169755 -0.0023499355 -330.43595 0 17600 -330.43595 -330.43595 5.5408088e-07 -6.420787e-07 3.1632833e-06 -8.5896197e-07 -330.43595 0 17700 -330.43595 -330.43595 -1.9266843e-07 -1.5477831e-07 -1.5520912e-07 -2.6801786e-07 -330.43595 0 17800 -330.43595 -330.43595 9.3221305e-09 2.4013889e-08 1.6435385e-08 -1.2482882e-08 -330.43595 0 17838 -330.43595 -330.43595 -4.3580883e-10 -2.7365731e-10 -5.2839208e-09 4.2501516e-09 -330.43595 0 Loop time of 0.387397 on 1 procs for 545 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 = -330.435933283 -330.435950132 -330.435950132 Force two-norm initial, final = 0.0614868 9.17769e-12 Force max component initial, final = 0.0437782 6.5436e-12 Final line search alpha, max atom move = 1 6.5436e-12 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33543 | 0.33543 | 0.33543 | 0.0 | 86.58 Neigh | 0.0039392 | 0.0039392 | 0.0039392 | 0.0 | 1.02 Comm | 0.011309 | 0.011309 | 0.011309 | 0.0 | 2.92 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00046921 | 0.00046921 | 0.00046921 | 0.0 | 0.12 Other | | 0.03617 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3426 ave 3426 max 3426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14795 ave 14795 max 14795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14795 Ave neighs/atom = 127.543 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 : 17838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17838 -330.43011 -330.43011 12.013924 -21.117864 22.477375 34.68226 -330.43011 0 17900 -330.43013 -330.43013 0.13658767 0.278588 -0.055410053 0.18658506 -330.43013 0 18000 -330.43013 -330.43013 -0.0024920616 -0.0034706451 -0.012103713 0.008098173 -330.43013 0 18100 -330.43013 -330.43013 0.00086512688 0.0027980954 0.0027939402 -0.0029966549 -330.43013 0 18200 -330.43013 -330.43013 2.9582164e-05 0.00012526928 -0.00011770226 8.1179476e-05 -330.43013 0 18300 -330.43013 -330.43013 -3.8284636e-09 1.8796471e-09 -8.3029914e-09 -5.0620466e-09 -330.43013 0 18343 -330.43013 -330.43013 6.617442e-09 2.6375661e-08 -1.2866635e-09 -5.2366712e-09 -330.43013 0 Loop time of 0.407158 on 1 procs for 505 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.430110058 -330.430126232 -330.430126232 Force two-norm initial, final = 0.0592279 3.64152e-11 Force max component initial, final = 0.0429512 3.26655e-11 Final line search alpha, max atom move = 1 3.26655e-11 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34793 | 0.34793 | 0.34793 | 0.0 | 85.45 Neigh | 0.0062289 | 0.0062289 | 0.0062289 | 0.0 | 1.53 Comm | 0.012265 | 0.012265 | 0.012265 | 0.0 | 3.01 Output | 0.00010443 | 0.00010443 | 0.00010443 | 0.0 | 0.03 Modify | 0.00052547 | 0.00052547 | 0.00052547 | 0.0 | 0.13 Other | | 0.0401 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14795 ave 14795 max 14795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14795 Ave neighs/atom = 127.543 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 : 18343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18343 -330.4244 -330.4244 12.105611 -19.052253 21.541228 33.827858 -330.4244 0 18400 -330.42442 -330.42442 -0.049693792 0.05765684 0.044487838 -0.25122605 -330.42442 0 18500 -330.42442 -330.42442 -0.00041341369 0.0154165 -0.049883487 0.033226747 -330.42442 0 18600 -330.42442 -330.42442 0.00073849763 0.00088468503 0.0010052918 0.00032551606 -330.42442 0 18700 -330.42442 -330.42442 -2.5610405e-07 -2.8334763e-05 6.2654143e-05 -3.5087692e-05 -330.42442 0 18800 -330.42442 -330.42442 -3.5718911e-10 1.0400651e-10 -2.0716025e-09 8.9602869e-10 -330.42442 0 18854 -330.42442 -330.42442 3.8929518e-09 9.075163e-09 -6.2066498e-09 8.8103423e-09 -330.42442 0 Loop time of 0.424633 on 1 procs for 511 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.424403432 -330.424418806 -330.424418806 Force two-norm initial, final = 0.056738 1.80606e-11 Force max component initial, final = 0.0418936 1.12394e-11 Final line search alpha, max atom move = 1 1.12394e-11 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36373 | 0.36373 | 0.36373 | 0.0 | 85.66 Neigh | 0.0046303 | 0.0046303 | 0.0046303 | 0.0 | 1.09 Comm | 0.013137 | 0.013137 | 0.013137 | 0.0 | 3.09 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00052094 | 0.00052094 | 0.00052094 | 0.0 | 0.12 Other | | 0.04252 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 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 : 18854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18854 -330.41883 -330.41883 12.251156 -16.870975 20.633729 32.990712 -330.41883 0 18900 -330.41885 -330.41885 -0.12569595 0.20843887 -0.54882014 -0.036706597 -330.41885 0 19000 -330.41885 -330.41885 -0.18964473 -0.066998896 -0.21958693 -0.28234837 -330.41885 0 19100 -330.41885 -330.41885 0.025518369 0.0052240514 0.024720108 0.046610948 -330.41885 0 19200 -330.41885 -330.41885 2.1761983e-05 0.00038150063 4.2247225e-05 -0.00035846191 -330.41885 0 19300 -330.41885 -330.41885 -7.914504e-08 -6.9425247e-08 -9.8816415e-08 -6.9193458e-08 -330.41885 0 19394 -330.41885 -330.41885 -4.1925905e-09 -5.1859035e-09 -6.04545e-09 -1.3464181e-09 -330.41885 0 Loop time of 0.409236 on 1 procs for 540 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.418831059 -330.418845605 -330.418845605 Force two-norm initial, final = 0.0542809 1.02966e-11 Force max component initial, final = 0.0408573 7.48697e-12 Final line search alpha, max atom move = 1 7.48697e-12 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35215 | 0.35215 | 0.35215 | 0.0 | 86.05 Neigh | 0.0046062 | 0.0046062 | 0.0046062 | 0.0 | 1.13 Comm | 0.012134 | 0.012134 | 0.012134 | 0.0 | 2.96 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00054479 | 0.00054479 | 0.00054479 | 0.0 | 0.13 Other | | 0.03972 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 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 : 19394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19394 -330.41341 -330.41341 12.407268 -14.605497 19.727982 32.099318 -330.41341 0 19400 -330.41342 -330.41342 5.8076723 -8.5902577 4.0799728 21.933302 -330.41342 0 19500 -330.41342 -330.41342 -0.46852346 -1.0046901 -0.28287027 -0.11801004 -330.41342 0 19600 -330.41342 -330.41342 -0.029805489 -0.043455505 -0.033404199 -0.012556763 -330.41342 0 19700 -330.41342 -330.41342 -0.054744235 0.009720327 -0.15180634 -0.022146695 -330.41342 0 19800 -330.41342 -330.41342 -9.3042126e-06 0.0003820604 0.00038393773 -0.00079391077 -330.41342 0 19900 -330.41342 -330.41342 5.3072465e-08 3.4272702e-08 8.859657e-08 3.6348123e-08 -330.41342 0 19989 -330.41342 -330.41342 5.5383137e-09 5.626672e-09 4.4305277e-09 6.5577414e-09 -330.41342 0 Loop time of 0.486893 on 1 procs for 595 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.41341018 -330.413423911 -330.413423911 Force two-norm initial, final = 0.0518031 1.31772e-11 Force max component initial, final = 0.0397538 8.12144e-12 Final line search alpha, max atom move = 1 8.12144e-12 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41996 | 0.41996 | 0.41996 | 0.0 | 86.25 Neigh | 0.0030758 | 0.0030758 | 0.0030758 | 0.0 | 0.63 Comm | 0.014336 | 0.014336 | 0.014336 | 0.0 | 2.94 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.00063562 | 0.00063562 | 0.00063562 | 0.0 | 0.13 Other | | 0.04877 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 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 : 19989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19989 -330.40816 -330.40816 12.549877 -12.293369 18.814134 31.128867 -330.40816 0 20000 -330.40817 -330.40817 -7.0845753 -6.2951787 -15.992581 1.0340343 -330.40817 0 20100 -330.40817 -330.40817 0.0032651226 -0.010013854 -0.01138362 0.031192842 -330.40817 0 20189 -330.40817 -330.40817 0.00036836014 0.0005203963 6.1640351e-05 0.00052304378 -330.40817 0 Loop time of 0.236011 on 1 procs for 200 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 = -330.408157573 -330.408170491 -330.408170491 Force two-norm initial, final = 0.0493061 2.23187e-06 Force max component initial, final = 0.0385524 6.47773e-07 Final line search alpha, max atom move = 1 6.47773e-07 Iterations, force evaluations = 200 400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21206 | 0.21206 | 0.21206 | 0.0 | 89.85 Neigh | 0.002533 | 0.002533 | 0.002533 | 0.0 | 1.07 Comm | 0.0050111 | 0.0050111 | 0.0050111 | 0.0 | 2.12 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.02 Modify | 0.00023842 | 0.00023842 | 0.00023842 | 0.0 | 0.10 Other | | 0.01612 | | | 6.83 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: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 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 : 20189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20189 -330.40309 -330.40309 12.617002 -9.968513 17.850892 29.968626 -330.40309 0 20200 -330.4031 -330.4031 -6.8822637 -6.2167164 -15.729303 1.2992287 -330.4031 0 20300 -330.4031 -330.4031 0.071055246 0.11474034 0.027565138 0.070860258 -330.4031 0 20400 -330.4031 -330.4031 0.054579494 0.1032807 0.013383945 0.047073842 -330.4031 0 20500 -330.4031 -330.4031 0.0012723546 0.00050583305 0.0019008669 0.0014103639 -330.4031 0 20580 -330.4031 -330.4031 0.00047674413 0.00035743376 0.00030884108 0.00076395755 -330.4031 0 Loop time of 0.322189 on 1 procs for 391 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 = -330.403089522 -330.403101531 -330.403101531 Force two-norm initial, final = 0.0466726 1.15634e-06 Force max component initial, final = 0.0371159 9.46149e-07 Final line search alpha, max atom move = 1 9.46149e-07 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27665 | 0.27665 | 0.27665 | 0.0 | 85.86 Neigh | 0.0029848 | 0.0029848 | 0.0029848 | 0.0 | 0.93 Comm | 0.0096719 | 0.0096719 | 0.0096719 | 0.0 | 3.00 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.02 Modify | 0.00042725 | 0.00042725 | 0.00042725 | 0.0 | 0.13 Other | | 0.03239 | | | 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: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 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 : 20580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20580 -330.39822 -330.39822 12.619968 -7.6737738 16.858546 28.675133 -330.39822 0 20600 -330.39823 -330.39823 2.5170603 8.6254535 0.69162585 -1.7658984 -330.39823 0 20700 -330.39823 -330.39823 0.040493133 0.1255173 0.10840326 -0.11244115 -330.39823 0 20800 -330.39823 -330.39823 0.025378467 0.04077622 0.039427844 -0.0040686638 -330.39823 0 20900 -330.39823 -330.39823 0.10943929 0.19187236 0.077840905 0.058604595 -330.39823 0 21000 -330.39823 -330.39823 0.00070561709 0.0010340928 0.00037061231 0.0007121462 -330.39823 0 21100 -330.39823 -330.39823 4.3911521e-08 -8.2649044e-07 7.6157216e-07 1.9665284e-07 -330.39823 0 21188 -330.39823 -330.39823 -2.1971043e-09 -1.9384278e-10 -2.003888e-09 -4.393582e-09 -330.39823 0 Loop time of 0.659972 on 1 procs for 608 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 = -330.398221502 -330.398232557 -330.398232557 Force two-norm initial, final = 0.0439969 8.18234e-12 Force max component initial, final = 0.0355144 5.44145e-12 Final line search alpha, max atom move = 1 5.44145e-12 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5471 | 0.5471 | 0.5471 | 0.0 | 82.90 Neigh | 0.0031538 | 0.0031538 | 0.0031538 | 0.0 | 0.48 Comm | 0.040129 | 0.040129 | 0.040129 | 0.0 | 6.08 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00057912 | 0.00057912 | 0.00057912 | 0.0 | 0.09 Other | | 0.0689 | | | 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: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 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 : 21188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21188 -330.39357 -330.39357 12.541119 -5.4665179 15.83731 27.252566 -330.39357 0 21200 -330.39358 -330.39358 -0.90880033 0.12360472 -1.9171352 -0.93287052 -330.39358 0 21300 -330.39358 -330.39358 -0.20508506 -0.40300984 0.2546439 -0.46688923 -330.39358 0 21400 -330.39358 -330.39358 -0.032461361 -0.041603522 0.032834439 -0.088614999 -330.39358 0 21500 -330.39358 -330.39358 -0.016472145 -0.018150274 -0.0068536789 -0.024412482 -330.39358 0 21600 -330.39358 -330.39358 -2.1137442e-05 -0.00012986119 9.9393496e-05 -3.294463e-05 -330.39358 0 21700 -330.39358 -330.39358 -1.4721811e-09 -3.4954359e-09 -1.9247341e-09 1.0036266e-09 -330.39358 0 21737 -330.39358 -330.39358 -5.0654598e-09 -9.0233641e-10 -7.0112424e-09 -7.2828005e-09 -330.39358 0 Loop time of 0.885733 on 1 procs for 549 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 = -330.393568249 -330.393578324 -330.393578324 Force two-norm initial, final = 0.041304 1.67101e-11 Force max component initial, final = 0.0337529 9.01988e-12 Final line search alpha, max atom move = 1 9.01988e-12 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76447 | 0.76447 | 0.76447 | 0.0 | 86.31 Neigh | 0.002672 | 0.002672 | 0.002672 | 0.0 | 0.30 Comm | 0.03875 | 0.03875 | 0.03875 | 0.0 | 4.37 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.01 Modify | 0.00056529 | 0.00056529 | 0.00056529 | 0.0 | 0.06 Other | | 0.07917 | | | 8.94 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: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 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 : 21737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21737 -330.38914 -330.38914 12.364611 -3.3955237 14.787019 25.702338 -330.38914 0 21800 -330.38915 -330.38915 2.0118337 2.4340499 1.9556531 1.645798 -330.38915 0 21900 -330.38915 -330.38915 0.007320773 0.0063474664 0.038193134 -0.022578282 -330.38915 0 21958 -330.38915 -330.38915 0.056498515 0.072827068 0.031062596 0.06560588 -330.38915 0 Loop time of 0.348279 on 1 procs for 221 steps with 116 atoms 47.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.389143646 -330.389152719 -330.389152719 Force two-norm initial, final = 0.0386022 0.000147446 Force max component initial, final = 0.0318333 9.02009e-05 Final line search alpha, max atom move = 1 9.02009e-05 Iterations, force evaluations = 221 442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28074 | 0.28074 | 0.28074 | 0.0 | 80.61 Neigh | 0.0019591 | 0.0019591 | 0.0019591 | 0.0 | 0.56 Comm | 0.0048864 | 0.0048864 | 0.0048864 | 0.0 | 1.40 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.01 Modify | 0.00020742 | 0.00020742 | 0.00020742 | 0.0 | 0.06 Other | | 0.06045 | | | 17.36 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: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 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 : 21958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21958 -330.38496 -330.38496 12.129081 -1.4360164 13.736577 24.086683 -330.38496 0 22000 -330.38497 -330.38497 0.98680441 1.1838927 1.7191726 0.057347856 -330.38497 0 22100 -330.38497 -330.38497 0.81888014 0.8435697 0.21019348 1.4028773 -330.38497 0 22200 -330.38497 -330.38497 0.084332461 0.095637459 0.11840284 0.038957081 -330.38497 0 22297 -330.38497 -330.38497 -0.019856066 -0.041369308 0.0081584922 -0.026357383 -330.38497 0 Loop time of 0.320702 on 1 procs for 339 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 = -330.384960544 -330.384968651 -330.384968651 Force two-norm initial, final = 0.0359698 8.07646e-05 Force max component initial, final = 0.0298326 5.12389e-05 Final line search alpha, max atom move = 1 5.12389e-05 Iterations, force evaluations = 339 678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28 | 0.28 | 0.28 | 0.0 | 87.31 Neigh | 0.0025721 | 0.0025721 | 0.0025721 | 0.0 | 0.80 Comm | 0.0085618 | 0.0085618 | 0.0085618 | 0.0 | 2.67 Output | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.02 Modify | 0.00034928 | 0.00034928 | 0.00034928 | 0.0 | 0.11 Other | | 0.02917 | | | 9.10 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: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 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 : 22297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22297 -330.38103 -330.38103 11.629453 0.10916108 12.598953 22.180246 -330.38103 0 22300 -330.38103 -330.38103 16.73179 17.084701 12.113964 20.996706 -330.38103 0 22400 -330.38104 -330.38104 -0.64173816 -0.19974149 -0.9132827 -0.81219029 -330.38104 0 22500 -330.38104 -330.38104 -0.088391479 0.02404671 -0.36487612 0.075654977 -330.38104 0 22600 -330.38104 -330.38104 -0.063965356 -0.041844652 -0.13810757 -0.011943844 -330.38104 0 22665 -330.38104 -330.38104 -0.0017161649 -0.036239481 0.033795248 -0.0027042611 -330.38104 0 Loop time of 0.286106 on 1 procs for 368 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.381030822 -330.381037923 -330.381037923 Force two-norm initial, final = 0.0331049 6.2062e-05 Force max component initial, final = 0.0274717 4.48857e-05 Final line search alpha, max atom move = 1 4.48857e-05 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24757 | 0.24757 | 0.24757 | 0.0 | 86.53 Neigh | 0.0020056 | 0.0020056 | 0.0020056 | 0.0 | 0.70 Comm | 0.0084002 | 0.0084002 | 0.0084002 | 0.0 | 2.94 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.02 Modify | 0.00034952 | 0.00034952 | 0.00034952 | 0.0 | 0.12 Other | | 0.02771 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 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 : 22665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22665 -330.37737 -330.37737 11.079874 1.5067712 11.475807 20.257044 -330.37737 0 22700 -330.37737 -330.37737 0.70849283 0.7335002 0.90842145 0.48355683 -330.37737 0 22800 -330.37737 -330.37737 0.0065509323 -0.003377372 0.012394962 0.010635207 -330.37737 0 22857 -330.37737 -330.37737 0.011910259 0.018273269 0.0069492904 0.010508217 -330.37737 0 Loop time of 0.18521 on 1 procs for 192 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 = -330.377365086 -330.377371148 -330.377371148 Force two-norm initial, final = 0.0303266 2.75911e-05 Force max component initial, final = 0.02509 2.26332e-05 Final line search alpha, max atom move = 1 2.26332e-05 Iterations, force evaluations = 192 384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1593 | 0.1593 | 0.1593 | 0.0 | 86.01 Neigh | 0.0049138 | 0.0049138 | 0.0049138 | 0.0 | 2.65 Comm | 0.0049839 | 0.0049839 | 0.0049839 | 0.0 | 2.69 Output | 3.5286e-05 | 3.5286e-05 | 3.5286e-05 | 0.0 | 0.02 Modify | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.10 Other | | 0.0158 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14779 ave 14779 max 14779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14779 Ave neighs/atom = 127.405 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 : 22857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22857 -330.37397 -330.37397 10.370662 2.6548755 10.265355 18.191754 -330.37397 0 22900 -330.37398 -330.37398 0.59879263 0.66544808 0.2717953 0.85913451 -330.37398 0 23000 -330.37398 -330.37398 0.031355433 0.043244765 0.12821267 -0.077391136 -330.37398 0 23100 -330.37398 -330.37398 0.0087224864 0.022966081 0.046796573 -0.043595195 -330.37398 0 23200 -330.37398 -330.37398 0.010621788 -0.0061773838 0.093178255 -0.055135508 -330.37398 0 23248 -330.37398 -330.37398 -0.0029893535 -0.024162809 0.032146304 -0.016951556 -330.37398 0 Loop time of 0.303353 on 1 procs for 391 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.373972611 -330.373977696 -330.373977696 Force two-norm initial, final = 0.0274207 5.50706e-05 Force max component initial, final = 0.0225322 3.98167e-05 Final line search alpha, max atom move = 1 3.98167e-05 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26083 | 0.26083 | 0.26083 | 0.0 | 85.98 Neigh | 0.0038629 | 0.0038629 | 0.0038629 | 0.0 | 1.27 Comm | 0.0089965 | 0.0089965 | 0.0089965 | 0.0 | 2.97 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.02 Modify | 0.00037456 | 0.00037456 | 0.00037456 | 0.0 | 0.12 Other | | 0.02922 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14783 ave 14783 max 14783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14783 Ave neighs/atom = 127.44 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 : 23248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23248 -330.37086 -330.37086 9.4723493 3.3860563 9.072398 15.958594 -330.37086 0 23300 -330.37087 -330.37087 -0.20385041 -0.4898684 0.053565993 -0.17524882 -330.37087 0 23400 -330.37087 -330.37087 -0.19208867 -0.025074382 -0.47609497 -0.075096668 -330.37087 0 23500 -330.37087 -330.37087 -0.024102083 -0.085158176 -0.012187989 0.025039915 -330.37087 0 23503 -330.37087 -330.37087 0.020877703 0.032168862 0.020409655 0.010054593 -330.37087 0 Loop time of 0.200625 on 1 procs for 255 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.370861516 -330.370865662 -330.370865662 Force two-norm initial, final = 0.0243681 7.49385e-05 Force max component initial, final = 0.0197664 3.98449e-05 Final line search alpha, max atom move = 1 3.98449e-05 Iterations, force evaluations = 255 510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17189 | 0.17189 | 0.17189 | 0.0 | 85.68 Neigh | 0.002651 | 0.002651 | 0.002651 | 0.0 | 1.32 Comm | 0.0061719 | 0.0061719 | 0.0061719 | 0.0 | 3.08 Output | 6.938e-05 | 6.938e-05 | 6.938e-05 | 0.0 | 0.03 Modify | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.14 Other | | 0.01956 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14783 ave 14783 max 14783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14783 Ave neighs/atom = 127.44 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23503 -330.36804 -330.36804 8.451098 3.8852769 7.8089979 13.659019 -330.36804 0 23600 -330.36804 -330.36804 0.45772925 0.69984961 0.58687093 0.086467194 -330.36804 0 23700 -330.36804 -330.36804 0.041994673 0.040109821 0.026357344 0.059516853 -330.36804 0 23800 -330.36804 -330.36804 0.00011475357 -0.00012838233 4.0540478e-05 0.00043210255 -330.36804 0 23900 -330.36804 -330.36804 -1.785519e-08 3.4226502e-08 -4.671421e-08 -4.1077862e-08 -330.36804 0 23987 -330.36804 -330.36804 6.2670653e-08 2.601549e-08 3.0204758e-08 1.3179171e-07 -330.36804 0 Loop time of 0.604876 on 1 procs for 484 steps with 116 atoms 62.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.368038603 -330.36804191 -330.36804191 Force two-norm initial, final = 0.0212233 1.71838e-10 Force max component initial, final = 0.0169183 1.6324e-10 Final line search alpha, max atom move = 1 1.6324e-10 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49772 | 0.49772 | 0.49772 | 0.0 | 82.28 Neigh | 0.0037677 | 0.0037677 | 0.0037677 | 0.0 | 0.62 Comm | 0.040057 | 0.040057 | 0.040057 | 0.0 | 6.62 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.01 Modify | 0.00052094 | 0.00052094 | 0.00052094 | 0.0 | 0.09 Other | | 0.06274 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14783 ave 14783 max 14783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14783 Ave neighs/atom = 127.44 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 : 23987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23987 -330.36551 -330.36551 7.2260006 3.9681192 6.5036031 11.206279 -330.36551 0 24000 -330.36551 -330.36551 2.4834342 0.89279174 2.8639779 3.6935329 -330.36551 0 24100 -330.36551 -330.36551 0.0047899026 0.0023475871 -0.0022144843 0.014236605 -330.36551 0 24200 -330.36551 -330.36551 0.00011258795 2.6930384e-05 1.3892219e-05 0.00029694125 -330.36551 0 24300 -330.36551 -330.36551 2.4236765e-06 1.3985289e-06 -6.7760042e-07 6.5501011e-06 -330.36551 0 24400 -330.36551 -330.36551 4.4971412e-09 -7.1692333e-08 3.1443107e-08 5.374065e-08 -330.36551 0 24443 -330.36551 -330.36551 -3.1892202e-08 -7.9151534e-08 -3.3495434e-08 1.6970361e-08 -330.36551 0 Loop time of 0.648964 on 1 procs for 456 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 = -330.365509595 -330.365512086 -330.365512086 Force two-norm initial, final = 0.0178414 1.08695e-10 Force max component initial, final = 0.0138804 9.80399e-11 Final line search alpha, max atom move = 1 9.80399e-11 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5681 | 0.5681 | 0.5681 | 0.0 | 87.54 Neigh | 0.0013132 | 0.0013132 | 0.0013132 | 0.0 | 0.20 Comm | 0.010169 | 0.010169 | 0.010169 | 0.0 | 1.57 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.01 Modify | 0.00044441 | 0.00044441 | 0.00044441 | 0.0 | 0.07 Other | | 0.06884 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14769 ave 14769 max 14769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14769 Ave neighs/atom = 127.319 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 : 24443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24443 -330.36328 -330.36328 5.8736941 3.7695101 5.1893838 8.6621884 -330.36328 0 24500 -330.36328 -330.36328 -0.0044024987 0.064160232 -0.025093515 -0.052274213 -330.36328 0 24600 -330.36328 -330.36328 -0.022015988 0.12775184 -0.0022762054 -0.1915236 -330.36328 0 24700 -330.36328 -330.36328 0.0053164514 0.047955195 -0.027642852 -0.0043629885 -330.36328 0 24751 -330.36328 -330.36328 -0.00027718398 -0.011963237 0.024440224 -0.013308539 -330.36328 0 Loop time of 0.253874 on 1 procs for 308 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 = -330.363278961 -330.363280756 -330.363280756 Force two-norm initial, final = 0.0143227 4.32779e-05 Force max component initial, final = 0.0107293 3.02728e-05 Final line search alpha, max atom move = 1 3.02728e-05 Iterations, force evaluations = 308 616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21812 | 0.21812 | 0.21812 | 0.0 | 85.92 Neigh | 0.0017903 | 0.0017903 | 0.0017903 | 0.0 | 0.71 Comm | 0.0076582 | 0.0076582 | 0.0076582 | 0.0 | 3.02 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.02 Modify | 0.00031114 | 0.00031114 | 0.00031114 | 0.0 | 0.12 Other | | 0.02594 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24751 -330.36135 -330.36135 4.386148 3.272106 3.8726224 6.0137155 -330.36135 0 24800 -330.36135 -330.36135 -0.00024670285 -0.031790368 0.0090007264 0.022049533 -330.36135 0 24900 -330.36135 -330.36135 -0.0033101283 -0.0074720765 0.0091815586 -0.011639867 -330.36135 0 25000 -330.36135 -330.36135 -0.0029338418 -0.0038524949 -0.0021066924 -0.0028423382 -330.36135 0 25028 -330.36135 -330.36135 -0.00023767772 -0.00029366008 -0.00016531878 -0.0002540543 -330.36135 0 Loop time of 0.253549 on 1 procs for 277 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 = -330.36135029 -330.3613515 -330.3613515 Force two-norm initial, final = 0.0106557 5.42403e-07 Force max component initial, final = 0.00744886 3.63741e-07 Final line search alpha, max atom move = 1 3.63741e-07 Iterations, force evaluations = 277 554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21643 | 0.21643 | 0.21643 | 0.0 | 85.36 Neigh | 0.00065494 | 0.00065494 | 0.00065494 | 0.0 | 0.26 Comm | 0.0064676 | 0.0064676 | 0.0064676 | 0.0 | 2.55 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.02 Modify | 0.00028539 | 0.00028539 | 0.00028539 | 0.0 | 0.11 Other | | 0.02965 | | | 11.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 25028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25028 -330.35973 -330.35973 2.7828556 2.5487413 2.4839792 3.3158463 -330.35973 0 25100 -330.35973 -330.35973 -0.0058004465 -0.035882826 0.035845001 -0.017363514 -330.35973 0 25200 -330.35973 -330.35973 -0.00012329344 -0.00015031838 -2.2252135e-05 -0.0001973098 -330.35973 0 25300 -330.35973 -330.35973 -5.1094302e-05 -3.6623043e-05 -6.9549391e-05 -4.7110472e-05 -330.35973 0 25324 -330.35973 -330.35973 -5.6593897e-07 1.5800218e-06 1.3034945e-06 -4.5813332e-06 -330.35973 0 Loop time of 0.284708 on 1 procs for 296 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 = -330.359726285 -330.359727049 -330.359727049 Force two-norm initial, final = 0.00694864 1.37034e-08 Force max component initial, final = 0.00410718 5.67469e-09 Final line search alpha, max atom move = 1 5.67469e-09 Iterations, force evaluations = 296 592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25313 | 0.25313 | 0.25313 | 0.0 | 88.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0070798 | 0.0070798 | 0.0070798 | 0.0 | 2.49 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.02 Modify | 0.00032377 | 0.00032377 | 0.00032377 | 0.0 | 0.11 Other | | 0.02413 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 25324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25324 -330.35841 -330.35841 1.0866943 1.6113601 1.1023033 0.54641944 -330.35841 0 25400 -330.35841 -330.35841 -0.26018583 -0.15935582 0.083410448 -0.70461211 -330.35841 0 25500 -330.35841 -330.35841 -0.0050246839 -0.0071225368 -0.0048638212 -0.0030876937 -330.35841 0 25600 -330.35841 -330.35841 -0.00013237926 -0.00016174296 -0.00026161031 2.6215494e-05 -330.35841 0 25673 -330.35841 -330.35841 0.00019535844 -3.2170109e-06 0.00055686925 3.2423067e-05 -330.35841 0 Loop time of 0.265398 on 1 procs for 349 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.35840895 -330.358409411 -330.358409411 Force two-norm initial, final = 0.00366916 6.99632e-07 Force max component initial, final = 0.00199592 6.8977e-07 Final line search alpha, max atom move = 1 6.8977e-07 Iterations, force evaluations = 349 698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2318 | 0.2318 | 0.2318 | 0.0 | 87.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0075665 | 0.0075665 | 0.0075665 | 0.0 | 2.85 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.02 Modify | 0.00034952 | 0.00034952 | 0.00034952 | 0.0 | 0.13 Other | | 0.02564 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 25673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25673 -330.3574 -330.3574 -0.68227419 0.52100155 -0.29353505 -2.2742891 -330.3574 0 25700 -330.3574 -330.3574 -0.0059260238 0.0007859002 -0.033591333 0.015027362 -330.3574 0 25800 -330.3574 -330.3574 0.08963593 0.14173865 0.047657145 0.079511994 -330.3574 0 25900 -330.3574 -330.3574 -0.0065225545 0.019304358 -0.042212974 0.0033409528 -330.3574 0 25972 -330.3574 -330.3574 -0.014262038 -0.041624809 0.012091135 -0.01325244 -330.3574 0 Loop time of 0.315708 on 1 procs for 299 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 = -330.35739969 -330.357400008 -330.357400008 Force two-norm initial, final = 0.00357511 5.772e-05 Force max component initial, final = 0.00281706 5.15587e-05 Final line search alpha, max atom move = 1 5.15587e-05 Iterations, force evaluations = 299 598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26954 | 0.26954 | 0.26954 | 0.0 | 85.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022476 | 0.022476 | 0.022476 | 0.0 | 7.12 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.02 Modify | 0.00030351 | 0.00030351 | 0.00030351 | 0.0 | 0.10 Other | | 0.02331 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 25972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25972 -330.3567 -330.3567 -2.5102491 -0.70439406 -1.6865609 -5.1397923 -330.3567 0 26000 -330.3567 -330.3567 -0.069293363 -0.4387717 0.39024776 -0.15935615 -330.3567 0 26100 -330.3567 -330.3567 0.073643856 0.0810835 0.25109905 -0.11125099 -330.3567 0 26118 -330.3567 -330.3567 0.0074376097 0.0066165856 0.014554297 0.0011419469 -330.3567 0 Loop time of 0.108431 on 1 procs for 146 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.356699435 -330.356699776 -330.356699776 Force two-norm initial, final = 0.00701161 2.78576e-05 Force max component initial, final = 0.00636643 1.80277e-05 Final line search alpha, max atom move = 1 1.80277e-05 Iterations, force evaluations = 146 292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.094628 | 0.094628 | 0.094628 | 0.0 | 87.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0031817 | 0.0031817 | 0.0031817 | 0.0 | 2.93 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.03 Modify | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.14 Other | | 0.01044 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 26118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26118 -330.35631 -330.35631 -4.3193654 -1.8714965 -3.0924333 -7.9941664 -330.35631 0 26200 -330.35631 -330.35631 0.01492655 -0.18381002 0.22420458 0.0043850884 -330.35631 0 26300 -330.35631 -330.35631 0.0092803122 0.005424213 0.014042929 0.0083737946 -330.35631 0 26400 -330.35631 -330.35631 -1.0827703e-05 1.0244295e-05 -4.2938526e-05 2.1112377e-07 -330.35631 0 26420 -330.35631 -330.35631 0.00016728905 0.00014397838 0.00019670969 0.00016117909 -330.35631 0 Loop time of 0.295984 on 1 procs for 302 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 = -330.356308695 -330.356309233 -330.356309233 Force two-norm initial, final = 0.0110877 3.93053e-07 Force max component initial, final = 0.00990199 2.43654e-07 Final line search alpha, max atom move = 1 2.43654e-07 Iterations, force evaluations = 302 604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2608 | 0.2608 | 0.2608 | 0.0 | 88.11 Neigh | 0.0012951 | 0.0012951 | 0.0012951 | 0.0 | 0.44 Comm | 0.0076497 | 0.0076497 | 0.0076497 | 0.0 | 2.58 Output | 7.534e-05 | 7.534e-05 | 7.534e-05 | 0.0 | 0.03 Modify | 0.00033402 | 0.00033402 | 0.00033402 | 0.0 | 0.11 Other | | 0.02583 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26420 -330.35623 -330.35623 -6.145153 -3.0616176 -4.5129563 -10.860885 -330.35623 0 26500 -330.35623 -330.35623 -0.0076284565 0.011343963 -0.021168362 -0.01306097 -330.35623 0 26600 -330.35623 -330.35623 -0.00031143653 -0.00035304441 -0.00029684425 -0.00028442094 -330.35623 0 26700 -330.35623 -330.35623 -4.557626e-07 -4.6577746e-06 -3.0839421e-06 6.3744289e-06 -330.35623 0 26800 -330.35623 -330.35623 -5.9005168e-08 -6.9661933e-09 1.5527035e-07 -3.2531966e-07 -330.35623 0 Loop time of 0.58241 on 1 procs for 380 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 = -330.356227591 -330.356228491 -330.356228491 Force two-norm initial, final = 0.015326 4.47471e-10 Force max component initial, final = 0.0134528 4.02956e-10 Final line search alpha, max atom move = 1 4.02956e-10 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51902 | 0.51902 | 0.51902 | 0.0 | 89.12 Neigh | 0.0018992 | 0.0018992 | 0.0018992 | 0.0 | 0.33 Comm | 0.021249 | 0.021249 | 0.021249 | 0.0 | 3.65 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.01 Modify | 0.00036693 | 0.00036693 | 0.00036693 | 0.0 | 0.06 Other | | 0.03983 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26800 -330.35646 -330.35646 -7.9227637 -4.1510503 -5.9116636 -13.705577 -330.35646 0 26900 -330.35646 -330.35646 0.46773287 0.13644729 0.72473784 0.54201348 -330.35646 0 27000 -330.35646 -330.35646 -0.0038263145 -0.051884685 0.091894823 -0.051489082 -330.35646 0 27085 -330.35646 -330.35646 0.0023807244 0.028240469 -0.022623995 0.0015256997 -330.35646 0 Loop time of 0.216913 on 1 procs for 285 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 = -330.356455805 -330.356457235 -330.356457235 Force two-norm initial, final = 0.0195458 6.09045e-05 Force max component initial, final = 0.0169763 3.49796e-05 Final line search alpha, max atom move = 1 3.49796e-05 Iterations, force evaluations = 285 570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18995 | 0.18995 | 0.18995 | 0.0 | 87.57 Neigh | 0.0012908 | 0.0012908 | 0.0012908 | 0.0 | 0.60 Comm | 0.0060112 | 0.0060112 | 0.0060112 | 0.0 | 2.77 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.01 Modify | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.11 Other | | 0.01938 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14781 ave 14781 max 14781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14781 Ave neighs/atom = 127.422 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 : 27085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27085 -330.35699 -330.35699 -9.6307111 -5.0598233 -7.3205079 -16.511802 -330.35699 0 27100 -330.35699 -330.35699 -0.72264851 -1.864694 0.11679441 -0.42004593 -330.35699 0 27200 -330.35699 -330.35699 -0.063854312 0.2576055 -0.41777109 -0.03139735 -330.35699 0 27300 -330.35699 -330.35699 -0.01530215 -0.059651589 -0.11386651 0.12761165 -330.35699 0 27400 -330.35699 -330.35699 -0.019926807 -0.1676263 0.047646252 0.06019963 -330.35699 0 27500 -330.35699 -330.35699 -0.00070157475 0.0048697408 -0.0032381696 -0.0037362954 -330.35699 0 27540 -330.35699 -330.35699 -3.2604615e-05 -3.1285335e-05 -3.4989543e-05 -3.1538967e-05 -330.35699 0 Loop time of 0.339742 on 1 procs for 455 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 = -330.356992514 -330.356994657 -330.356994657 Force two-norm initial, final = 0.0236871 7.91729e-08 Force max component initial, final = 0.020452 4.33386e-08 Final line search alpha, max atom move = 1 4.33386e-08 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29632 | 0.29632 | 0.29632 | 0.0 | 87.22 Neigh | 0.0013199 | 0.0013199 | 0.0013199 | 0.0 | 0.39 Comm | 0.0098703 | 0.0098703 | 0.0098703 | 0.0 | 2.91 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.03 Modify | 0.00041437 | 0.00041437 | 0.00041437 | 0.0 | 0.12 Other | | 0.03173 | | | 9.34 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: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 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 : 27540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27540 -330.35784 -330.35784 -11.251471 -5.8197332 -8.6666587 -19.268023 -330.35784 0 27600 -330.35784 -330.35784 0.80658625 1.5466596 1.5705253 -0.69742619 -330.35784 0 27700 -330.35784 -330.35784 -0.011864574 -0.020411806 -0.0029586005 -0.012223315 -330.35784 0 27800 -330.35784 -330.35784 -5.69258e-05 0.00037451522 -0.00022329652 -0.0003219961 -330.35784 0 27868 -330.35784 -330.35784 1.9359017e-07 1.0597769e-05 -3.1217849e-06 -6.8952138e-06 -330.35784 0 Loop time of 0.453006 on 1 procs for 328 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 = -330.357836405 -330.357839352 -330.357839352 Force two-norm initial, final = 0.0277004 2.05924e-08 Force max component initial, final = 0.0238657 1.31265e-08 Final line search alpha, max atom move = 1 1.31265e-08 Iterations, force evaluations = 328 656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39145 | 0.39145 | 0.39145 | 0.0 | 86.41 Neigh | 0.0019639 | 0.0019639 | 0.0019639 | 0.0 | 0.43 Comm | 0.0072267 | 0.0072267 | 0.0072267 | 0.0 | 1.60 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.01 Modify | 0.00030637 | 0.00030637 | 0.00030637 | 0.0 | 0.07 Other | | 0.052 | | | 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: 14759 ave 14759 max 14759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14759 Ave neighs/atom = 127.233 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 : 27868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27868 -330.35899 -330.35899 -12.761802 -6.3047348 -10.015202 -21.965469 -330.35899 0 27900 -330.35899 -330.35899 -0.34487619 0.0079945378 -0.64515893 -0.39746419 -330.35899 0 28000 -330.35899 -330.35899 0.1730528 0.36012602 0.16000046 -0.00096809513 -330.35899 0 28100 -330.35899 -330.35899 -0.084924007 -0.10278929 -0.18533183 0.033349102 -330.35899 0 28200 -330.35899 -330.35899 -0.1042576 -0.070919896 -0.076604689 -0.16524822 -330.35899 0 28300 -330.35899 -330.35899 -0.0062023233 -0.0051258559 -0.0072537328 -0.006227381 -330.35899 0 28400 -330.35899 -330.35899 -6.4520071e-06 6.7286124e-05 1.449936e-05 -0.00010114151 -330.35899 0 28439 -330.35899 -330.35899 3.0533897e-06 2.5720891e-06 2.3882645e-06 4.1998156e-06 -330.35899 0 Loop time of 0.579857 on 1 procs for 571 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 = -330.358985319 -330.358989226 -330.358989226 Force two-norm initial, final = 0.0315677 2.17584e-08 Force max component initial, final = 0.0272065 5.20191e-09 Final line search alpha, max atom move = 1 5.20191e-09 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52023 | 0.52023 | 0.52023 | 0.0 | 89.72 Neigh | 0.0029681 | 0.0029681 | 0.0029681 | 0.0 | 0.51 Comm | 0.013381 | 0.013381 | 0.013381 | 0.0 | 2.31 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00055647 | 0.00055647 | 0.00055647 | 0.0 | 0.10 Other | | 0.04261 | | | 7.35 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: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28439 -330.36044 -330.36044 -14.146227 -6.5077975 -11.339041 -24.591842 -330.36044 0 28500 -330.36044 -330.36044 0.28412929 0.24854489 0.29969766 0.30414533 -330.36044 0 28600 -330.36044 -330.36044 0.053148331 -0.062675645 -0.0096434207 0.23176406 -330.36044 0 28700 -330.36044 -330.36044 0.06454659 0.14511492 0.16127462 -0.11274976 -330.36044 0 28800 -330.36044 -330.36044 -0.013915587 -0.032742748 -0.034385447 0.025381433 -330.36044 0 28900 -330.36044 -330.36044 -5.917605e-05 -1.240175e-05 -9.2528511e-05 -7.259789e-05 -330.36044 0 29000 -330.36044 -330.36044 1.5003405e-08 -2.8848464e-07 -3.3320508e-08 3.6681537e-07 -330.36044 0 29099 -330.36044 -330.36044 4.7434291e-09 7.9622638e-09 4.4572489e-09 1.8107745e-09 -330.36044 0 Loop time of 0.772493 on 1 procs for 660 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 = -330.360436391 -330.360441371 -330.360441371 Force two-norm initial, final = 0.0352673 1.31148e-11 Force max component initial, final = 0.0304592 9.86186e-12 Final line search alpha, max atom move = 1 9.86186e-12 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67112 | 0.67112 | 0.67112 | 0.0 | 86.88 Neigh | 0.01414 | 0.01414 | 0.01414 | 0.0 | 1.83 Comm | 0.017144 | 0.017144 | 0.017144 | 0.0 | 2.22 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00074553 | 0.00074553 | 0.00074553 | 0.0 | 0.10 Other | | 0.06923 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 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 : 29099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29099 -330.36219 -330.36219 -15.394261 -6.4046452 -12.63683 -27.141307 -330.36219 0 29100 -330.36219 -330.36219 3.2555676 9.127705 4.8436687 -4.2046711 -330.36219 0 29200 -330.36219 -330.36219 0.40695561 0.21952893 0.21822682 0.78311107 -330.36219 0 29300 -330.36219 -330.36219 0.041406837 0.19524606 0.14417843 -0.21520399 -330.36219 0 29400 -330.36219 -330.36219 0.014817515 -0.050478431 0.013471445 0.08145953 -330.36219 0 29500 -330.36219 -330.36219 -0.00020062003 -0.00019427975 -0.00021193367 -0.00019564666 -330.36219 0 29600 -330.36219 -330.36219 8.9438259e-09 -8.9386588e-08 1.7769351e-08 9.8448714e-08 -330.36219 0 29700 -330.36219 -330.36219 9.7543031e-09 1.8975187e-08 -3.0228396e-10 1.0590006e-08 -330.36219 0 29712 -330.36219 -330.36219 3.9351511e-09 6.0257458e-09 5.5902476e-09 1.8945971e-10 -330.36219 0 Loop time of 0.57749 on 1 procs for 613 steps with 116 atoms 92.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.362185799 -330.362191949 -330.362191949 Force two-norm initial, final = 0.0387983 1.04146e-11 Force max component initial, final = 0.0336165 7.46322e-12 Final line search alpha, max atom move = 1 7.46322e-12 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48877 | 0.48877 | 0.48877 | 0.0 | 84.64 Neigh | 0.0043712 | 0.0043712 | 0.0043712 | 0.0 | 0.76 Comm | 0.028486 | 0.028486 | 0.028486 | 0.0 | 4.93 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.02 Modify | 0.00071478 | 0.00071478 | 0.00071478 | 0.0 | 0.12 Other | | 0.05502 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3412 ave 3412 max 3412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 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 : 29712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29712 -330.36423 -330.36423 -16.497122 -5.9824078 -13.905351 -29.603608 -330.36423 0 29800 -330.36424 -330.36424 1.1967944 0.81519859 1.0354081 1.7397765 -330.36424 0 29900 -330.36424 -330.36424 0.43654583 0.39315618 0.49438992 0.42209139 -330.36424 0 30000 -330.36424 -330.36424 0.13244112 0.017324119 0.059442657 0.3205566 -330.36424 0 30100 -330.36424 -330.36424 -0.12876237 -0.18933457 -0.085423763 -0.11152878 -330.36424 0 30200 -330.36424 -330.36424 0.0052054571 -0.0052795572 0.011447533 0.0094483952 -330.36424 0 30300 -330.36424 -330.36424 0.0023656918 0.0017643814 0.0024362675 0.0028964266 -330.36424 0 30400 -330.36424 -330.36424 0.00033104537 0.00028369395 0.00036794834 0.0003414938 -330.36424 0 30500 -330.36424 -330.36424 -1.0091134e-07 -9.9649777e-08 -3.6132489e-08 -1.6695175e-07 -330.36424 0 30600 -330.36424 -330.36424 -1.3646866e-08 1.2177529e-08 -3.2668729e-08 -2.0449397e-08 -330.36424 0 30608 -330.36424 -330.36424 -5.3873223e-09 -9.4340769e-09 1.3409486e-09 -8.0688386e-09 -330.36424 0 Loop time of 0.855102 on 1 procs for 896 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 = -330.364228685 -330.364236083 -330.364236083 Force two-norm initial, final = 0.0421632 1.58187e-11 Force max component initial, final = 0.0366657 1.16844e-11 Final line search alpha, max atom move = 1 1.16844e-11 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73047 | 0.73047 | 0.73047 | 0.0 | 85.43 Neigh | 0.0049348 | 0.0049348 | 0.0049348 | 0.0 | 0.58 Comm | 0.023732 | 0.023732 | 0.023732 | 0.0 | 2.78 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.03 Modify | 0.001081 | 0.001081 | 0.001081 | 0.0 | 0.13 Other | | 0.09465 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14755 Ave neighs/atom = 127.198 Neighbor list builds = 11 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 : 30608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30608 -330.36656 -330.36656 -17.454668 -5.2416732 -15.145016 -31.977314 -330.36656 0 30700 -330.36657 -330.36657 0.48623854 0.0097148642 1.0777846 0.37121613 -330.36657 0 30800 -330.36657 -330.36657 0.3300841 0.46041463 0.59323168 -0.063394004 -330.36657 0 30900 -330.36657 -330.36657 -0.18612407 -0.11269167 -0.43621025 -0.0094702914 -330.36657 0 31000 -330.36657 -330.36657 -0.027685128 -0.019540901 -0.035160915 -0.028353568 -330.36657 0 31100 -330.36657 -330.36657 -0.00028133234 0.0010474569 -0.0013580411 -0.00053341277 -330.36657 0 31200 -330.36657 -330.36657 -0.00038031011 -0.0041659902 0.0010769214 0.0019481384 -330.36657 0 31300 -330.36657 -330.36657 -2.1986077e-05 -9.6998263e-05 0.00010528493 -7.4244903e-05 -330.36657 0 31400 -330.36657 -330.36657 -1.1931985e-08 8.8035361e-08 -3.5738882e-09 -1.2025743e-07 -330.36657 0 31417 -330.36657 -330.36657 1.3210911e-08 1.8474354e-08 1.9877133e-09 1.9170665e-08 -330.36657 0 Loop time of 0.85249 on 1 procs for 809 steps with 116 atoms 83.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.36655907 -330.36656778 -330.36656778 Force two-norm initial, final = 0.0453832 3.47571e-11 Force max component initial, final = 0.039605 2.37436e-11 Final line search alpha, max atom move = 1 2.37436e-11 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70769 | 0.70769 | 0.70769 | 0.0 | 83.01 Neigh | 0.0049415 | 0.0049415 | 0.0049415 | 0.0 | 0.58 Comm | 0.037241 | 0.037241 | 0.037241 | 0.0 | 4.37 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00093365 | 0.00093365 | 0.00093365 | 0.0 | 0.11 Other | | 0.1015 | | | 11.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 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 : 31417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31417 -330.36917 -330.36917 -18.268547 -4.1944755 -16.354396 -34.256771 -330.36917 0 31500 -330.36918 -330.36918 0.74731194 0.96095782 0.88009947 0.40087853 -330.36918 0 31600 -330.36918 -330.36918 0.36799732 0.88820775 0.30539382 -0.089609599 -330.36918 0 31700 -330.36918 -330.36918 0.32287281 0.17149487 0.26875575 0.52836782 -330.36918 0 31800 -330.36918 -330.36918 -0.011639915 -0.012401341 0.00026913144 -0.022787535 -330.36918 0 31900 -330.36918 -330.36918 0.00011851416 6.6607858e-05 1.1928847e-05 0.00027700577 -330.36918 0 32000 -330.36918 -330.36918 3.8089093e-09 8.3859545e-09 2.0835895e-08 -1.7795122e-08 -330.36918 0 32093 -330.36918 -330.36918 -3.6956694e-09 -4.7119498e-09 -4.1895092e-09 -2.1855491e-09 -330.36918 0 Loop time of 0.861502 on 1 procs for 676 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 = -330.36916982 -330.36917989 -330.36917989 Force two-norm initial, final = 0.0484786 1.12671e-11 Force max component initial, final = 0.0424275 5.8357e-12 Final line search alpha, max atom move = 1 5.8357e-12 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76817 | 0.76817 | 0.76817 | 0.0 | 89.17 Neigh | 0.0035946 | 0.0035946 | 0.0035946 | 0.0 | 0.42 Comm | 0.016736 | 0.016736 | 0.016736 | 0.0 | 1.94 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.01636 | 0.01636 | 0.01636 | 0.0 | 1.90 Other | | 0.05652 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3419 ave 3419 max 3419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 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 : 32093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32093 -330.37205 -330.37205 -18.948767 -2.864632 -17.535548 -36.446121 -330.37205 0 32100 -330.37206 -330.37206 -4.7163389 5.5882703 -10.967839 -8.7694476 -330.37206 0 32200 -330.37206 -330.37206 0.022360091 0.33375962 -0.12632938 -0.14034997 -330.37206 0 32300 -330.37206 -330.37206 -0.0053059041 -0.016198588 -0.0041418672 0.0044227423 -330.37206 0 32400 -330.37206 -330.37206 -5.6760298e-05 -0.00031536299 -1.9186881e-05 0.00016426897 -330.37206 0 32500 -330.37206 -330.37206 1.1156456e-06 1.1402305e-06 9.944441e-07 1.2122622e-06 -330.37206 0 32571 -330.37206 -330.37206 -3.6979592e-08 -2.4991615e-08 -4.1219514e-08 -4.4727648e-08 -330.37206 0 Loop time of 0.512394 on 1 procs for 478 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 = -330.372052637 -330.372064106 -330.372064106 Force two-norm initial, final = 0.0514839 8.27919e-11 Force max component initial, final = 0.0451382 5.5395e-11 Final line search alpha, max atom move = 1 5.5395e-11 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44246 | 0.44246 | 0.44246 | 0.0 | 86.35 Neigh | 0.0028601 | 0.0028601 | 0.0028601 | 0.0 | 0.56 Comm | 0.011543 | 0.011543 | 0.011543 | 0.0 | 2.25 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00053644 | 0.00053644 | 0.00053644 | 0.0 | 0.10 Other | | 0.0549 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 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 : 32571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32571 -330.3752 -330.3752 -19.505599 -1.2852056 -18.688578 -38.543013 -330.3752 0 32600 -330.37521 -330.37521 -0.19362808 -0.34295188 -0.35426775 0.1163354 -330.37521 0 32700 -330.37521 -330.37521 -0.31525395 -0.19457521 -0.40246788 -0.34871875 -330.37521 0 32800 -330.37521 -330.37521 -0.10207084 -0.33123418 -0.028895953 0.053917618 -330.37521 0 32900 -330.37521 -330.37521 -0.078690642 -0.20856151 -0.088781435 0.061271016 -330.37521 0 33000 -330.37521 -330.37521 -0.00057141101 -0.039207907 -0.00043186179 0.037925536 -330.37521 0 33100 -330.37521 -330.37521 -8.0319986e-05 -0.0010940374 0.0011957324 -0.00034265487 -330.37521 0 33109 -330.37521 -330.37521 -0.00050809376 0.00027787959 -0.0014965013 -0.00030565956 -330.37521 0 Loop time of 0.422745 on 1 procs for 538 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.375198108 -330.375211001 -330.375211001 Force two-norm initial, final = 0.0544232 2.31133e-06 Force max component initial, final = 0.0477343 1.85334e-06 Final line search alpha, max atom move = 1 1.85334e-06 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36719 | 0.36719 | 0.36719 | 0.0 | 86.86 Neigh | 0.0015297 | 0.0015297 | 0.0015297 | 0.0 | 0.36 Comm | 0.012377 | 0.012377 | 0.012377 | 0.0 | 2.93 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00052905 | 0.00052905 | 0.00052905 | 0.0 | 0.13 Other | | 0.04103 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3413 ave 3413 max 3413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 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 : 33109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33109 -330.3786 -330.3786 -19.95627 0.503913 -19.818137 -40.554585 -330.3786 0 33200 -330.37861 -330.37861 -1.3405663 -2.5309026 -0.43901363 -1.0517828 -330.37861 0 33300 -330.37861 -330.37861 -0.041960049 -0.15716485 0.10016194 -0.068877237 -330.37861 0 33400 -330.37861 -330.37861 -0.0051469658 0.005640695 0.003467808 -0.0245494 -330.37861 0 33500 -330.37861 -330.37861 7.9496166e-08 9.0760611e-06 -8.4669205e-06 -3.7065212e-07 -330.37861 0 33596 -330.37861 -330.37861 1.344329e-07 1.9019372e-07 1.2126124e-07 9.1843733e-08 -330.37861 0 Loop time of 0.514596 on 1 procs for 487 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 = -330.378595771 -330.378610107 -330.378610107 Force two-norm initial, final = 0.0573285 3.04345e-10 Force max component initial, final = 0.0502246 2.35538e-10 Final line search alpha, max atom move = 1 2.35538e-10 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43227 | 0.43227 | 0.43227 | 0.0 | 84.00 Neigh | 0.0016282 | 0.0016282 | 0.0016282 | 0.0 | 0.32 Comm | 0.022017 | 0.022017 | 0.022017 | 0.0 | 4.28 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.01 Modify | 0.00051475 | 0.00051475 | 0.00051475 | 0.0 | 0.10 Other | | 0.05809 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 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 : 33596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33596 -330.38223 -330.38223 -20.314854 2.4569022 -20.920717 -42.480746 -330.38223 0 33600 -330.38224 -330.38224 -21.125449 -48.42139 0.68343952 -15.638396 -330.38224 0 33700 -330.38225 -330.38225 0.68682338 1.3085954 -0.39401113 1.1458859 -330.38225 0 33800 -330.38225 -330.38225 0.48489731 1.0427703 0.2488607 0.16306095 -330.38225 0 33900 -330.38225 -330.38225 0.30222755 0.30612309 0.64712016 -0.046560602 -330.38225 0 34000 -330.38225 -330.38225 0.014217947 -0.0067431593 0.029515287 0.019881713 -330.38225 0 34100 -330.38225 -330.38225 0.00079214505 -0.0022152472 0.00080218855 0.0037894938 -330.38225 0 34200 -330.38225 -330.38225 0.00031524757 0.00025518202 0.00086412662 -0.00017356594 -330.38225 0 34300 -330.38225 -330.38225 3.0502188e-07 -6.3286176e-06 3.392235e-05 -2.6678666e-05 -330.38225 0 34400 -330.38225 -330.38225 3.468256e-08 4.6332563e-08 3.3249085e-08 2.4466031e-08 -330.38225 0 34429 -330.38225 -330.38225 9.3686366e-09 1.1757626e-08 5.579595e-11 1.6292487e-08 -330.38225 0 Loop time of 0.854065 on 1 procs for 833 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 = -330.382234226 -330.382250018 -330.382250018 Force two-norm initial, final = 0.0602122 2.59698e-11 Force max component initial, final = 0.052609 2.01771e-11 Final line search alpha, max atom move = 1 2.01771e-11 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74417 | 0.74417 | 0.74417 | 0.0 | 87.13 Neigh | 0.0015912 | 0.0015912 | 0.0015912 | 0.0 | 0.19 Comm | 0.019258 | 0.019258 | 0.019258 | 0.0 | 2.25 Output | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.02 Modify | 0.00080276 | 0.00080276 | 0.00080276 | 0.0 | 0.09 Other | | 0.08806 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 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 : 34429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34429 -330.3861 -330.3861 -20.601478 4.5279315 -22.004111 -44.328253 -330.3861 0 34500 -330.38612 -330.38612 0.88415783 0.82128023 -0.85408312 2.6852764 -330.38612 0 34600 -330.38612 -330.38612 0.58489364 0.82432084 0.68824505 0.24211504 -330.38612 0 34700 -330.38612 -330.38612 0.061084347 0.0066977305 0.12188546 0.054669847 -330.38612 0 34800 -330.38612 -330.38612 0.0010279133 0.0073331435 0.001394482 -0.0056438855 -330.38612 0 34900 -330.38612 -330.38612 -1.5670825e-06 -3.744397e-06 -3.3529503e-06 2.3960997e-06 -330.38612 0 35000 -330.38612 -330.38612 -4.9004317e-07 -3.3496753e-07 -1.1668556e-07 -1.0184764e-06 -330.38612 0 35090 -330.38612 -330.38612 1.0566972e-09 5.0461095e-10 1.6336918e-09 1.031789e-09 -330.38612 0 Loop time of 0.579485 on 1 procs for 661 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 = -330.386101257 -330.386118512 -330.386118512 Force two-norm initial, final = 0.063092 3.64451e-12 Force max component initial, final = 0.054896 2.02313e-12 Final line search alpha, max atom move = 1 2.02313e-12 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49667 | 0.49667 | 0.49667 | 0.0 | 85.71 Neigh | 0.019266 | 0.019266 | 0.019266 | 0.0 | 3.32 Comm | 0.014666 | 0.014666 | 0.014666 | 0.0 | 2.53 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00062656 | 0.00062656 | 0.00062656 | 0.0 | 0.11 Other | | 0.04816 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 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 : 35090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35090 -330.39018 -330.39018 -20.832535 6.6677404 -23.067973 -46.097371 -330.39018 0 35100 -330.3902 -330.3902 -9.5901611 1.3463272 -9.3291457 -20.787665 -330.3902 0 35200 -330.3902 -330.3902 0.17124397 -0.0081463338 0.39086828 0.13100995 -330.3902 0 35300 -330.3902 -330.3902 -0.0044477242 0.020449016 -0.031681838 -0.0021103499 -330.3902 0 35400 -330.3902 -330.3902 -0.0026097135 -0.0054487515 -0.02033741 0.017957021 -330.3902 0 35500 -330.3902 -330.3902 -0.0014891242 -0.00066090955 -0.002354188 -0.0014522752 -330.3902 0 35600 -330.3902 -330.3902 4.5013328e-08 9.7515714e-08 4.9609516e-08 -1.2085246e-08 -330.3902 0 35626 -330.3902 -330.3902 2.3891683e-08 3.4766549e-08 7.1007251e-09 2.9807776e-08 -330.3902 0 Loop time of 0.418596 on 1 procs for 536 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.390183958 -330.390202679 -330.390202679 Force two-norm initial, final = 0.0659653 5.85222e-11 Force max component initial, final = 0.0570857 4.30524e-11 Final line search alpha, max atom move = 1 4.30524e-11 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35947 | 0.35947 | 0.35947 | 0.0 | 85.88 Neigh | 0.0060697 | 0.0060697 | 0.0060697 | 0.0 | 1.45 Comm | 0.01239 | 0.01239 | 0.01239 | 0.0 | 2.96 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.0005455 | 0.0005455 | 0.0005455 | 0.0 | 0.13 Other | | 0.04003 | | | 9.56 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: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14767 Ave neighs/atom = 127.302 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 : 35626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35626 -330.39447 -330.39447 -21.030563 8.8197485 -24.116044 -47.795393 -330.39447 0 35700 -330.39449 -330.39449 -0.16290928 0.97377496 0.85415713 -2.3166599 -330.39449 0 35800 -330.39449 -330.39449 0.69926122 0.65829046 0.65332972 0.78616347 -330.39449 0 35900 -330.39449 -330.39449 0.018693848 -0.083695476 -0.15325703 0.29303404 -330.39449 0 36000 -330.39449 -330.39449 -0.0094062441 -0.0037519739 0.00094045415 -0.025407213 -330.39449 0 36100 -330.39449 -330.39449 -5.2745557e-05 -0.00035080923 0.0012051995 -0.0010126269 -330.39449 0 36200 -330.39449 -330.39449 9.9302658e-05 4.0742291e-05 0.00012431474 0.00013285094 -330.39449 0 36300 -330.39449 -330.39449 -1.402971e-07 -3.9601702e-07 2.6351244e-07 -2.8838672e-07 -330.39449 0 36400 -330.39449 -330.39449 8.6010058e-08 1.8003714e-07 4.4543926e-08 3.3449113e-08 -330.39449 0 36412 -330.39449 -330.39449 4.3288944e-09 -3.9623511e-09 4.4903411e-08 -2.7954376e-08 -330.39449 0 Loop time of 0.894855 on 1 procs for 786 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 = -330.394468829 -330.394489013 -330.394489013 Force two-norm initial, final = 0.0688304 6.66224e-11 Force max component initial, final = 0.0591873 5.56053e-11 Final line search alpha, max atom move = 1 5.56053e-11 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72504 | 0.72504 | 0.72504 | 0.0 | 81.02 Neigh | 0.0075481 | 0.0075481 | 0.0075481 | 0.0 | 0.84 Comm | 0.019485 | 0.019485 | 0.019485 | 0.0 | 2.18 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.02 Modify | 0.013069 | 0.013069 | 0.013069 | 0.0 | 1.46 Other | | 0.1295 | | | 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: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 36412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36412 -330.39894 -330.39894 -21.207351 10.944688 -25.148488 -49.418253 -330.39894 0 36500 -330.39896 -330.39896 -0.81675258 -1.408012 -1.2717554 0.22950972 -330.39896 0 36600 -330.39896 -330.39896 -0.23546638 -0.4648338 0.17822791 -0.41979325 -330.39896 0 36700 -330.39896 -330.39896 -0.58119559 -0.053953234 -1.1090542 -0.5805793 -330.39896 0 36800 -330.39896 -330.39896 0.13902284 0.11823443 -0.20838461 0.50721871 -330.39896 0 36900 -330.39896 -330.39896 0.005526429 0.0035503096 0.0040189002 0.0090100772 -330.39896 0 37000 -330.39896 -330.39896 0.0078442654 0.0089155452 0.012601215 0.0020160357 -330.39896 0 37100 -330.39896 -330.39896 9.1228852e-05 -8.1086795e-05 0.0002117879 0.00014298545 -330.39896 0 37148 -330.39896 -330.39896 -5.803722e-05 -3.5542774e-05 -3.9167047e-05 -9.9401838e-05 -330.39896 0 Loop time of 0.711855 on 1 procs for 736 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 = -330.398941861 -330.398963499 -330.398963499 Force two-norm initial, final = 0.0716669 1.39991e-07 Force max component initial, final = 0.0611957 1.23093e-07 Final line search alpha, max atom move = 1 1.23093e-07 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59016 | 0.59016 | 0.59016 | 0.0 | 82.90 Neigh | 0.0040679 | 0.0040679 | 0.0040679 | 0.0 | 0.57 Comm | 0.016757 | 0.016757 | 0.016757 | 0.0 | 2.35 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00074172 | 0.00074172 | 0.00074172 | 0.0 | 0.10 Other | | 0.09999 | | | 14.05 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: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 37148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37148 -330.40359 -330.40359 -21.372897 13.012365 -26.166478 -50.964579 -330.40359 0 37200 -330.40361 -330.40361 -0.39449711 -0.3062362 -0.44918394 -0.4280712 -330.40361 0 37300 -330.40361 -330.40361 0.27036252 0.7454194 -0.13496609 0.20063424 -330.40361 0 37400 -330.40361 -330.40361 0.040262187 0.007861203 0.063026964 0.049898394 -330.40361 0 37500 -330.40361 -330.40361 0.00288766 0.0080758568 -0.018086081 0.018673204 -330.40361 0 37600 -330.40361 -330.40361 0.0040027481 0.0057906249 0.0092195175 -0.003001898 -330.40361 0 37700 -330.40361 -330.40361 9.2451091e-07 -6.4409669e-07 1.456912e-06 1.9607174e-06 -330.40361 0 37800 -330.40361 -330.40361 -2.1694384e-08 1.6192051e-09 -1.5237368e-07 8.5671324e-08 -330.40361 0 37900 -330.40361 -330.40361 -7.4867952e-09 -8.5496167e-09 -6.6459735e-09 -7.2647954e-09 -330.40361 0 37905 -330.40361 -330.40361 5.0777882e-09 2.7829248e-09 7.2579533e-09 5.1924866e-09 -330.40361 0 Loop time of 0.698864 on 1 procs for 757 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 = -330.403588635 -330.403611708 -330.403611708 Force two-norm initial, final = 0.0744563 1.34896e-11 Force max component initial, final = 0.0631092 8.9874e-12 Final line search alpha, max atom move = 1 8.9874e-12 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60455 | 0.60455 | 0.60455 | 0.0 | 86.50 Neigh | 0.006434 | 0.006434 | 0.006434 | 0.0 | 0.92 Comm | 0.016814 | 0.016814 | 0.016814 | 0.0 | 2.41 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00073576 | 0.00073576 | 0.00073576 | 0.0 | 0.11 Other | | 0.07018 | | | 10.04 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: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 37905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37905 -330.40839 -330.40839 -21.536439 14.98835 -27.169521 -52.428147 -330.40839 0 38000 -330.40842 -330.40842 -0.1914753 0.49838636 -1.5199083 0.44709599 -330.40842 0 38100 -330.40842 -330.40842 0.44775928 0.15832008 0.45341311 0.73154465 -330.40842 0 38200 -330.40842 -330.40842 -0.017117754 -0.096059295 0.0049054163 0.039800616 -330.40842 0 38300 -330.40842 -330.40842 -0.025421721 -0.024125611 -0.037927211 -0.01421234 -330.40842 0 38400 -330.40842 -330.40842 -0.00010410861 0.00084128585 -0.00019979442 -0.00095381728 -330.40842 0 38473 -330.40842 -330.40842 0.00088843672 0.0010005985 0.000590274 0.0010744377 -330.40842 0 Loop time of 0.448235 on 1 procs for 568 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.408394375 -330.408418854 -330.408418854 Force two-norm initial, final = 0.0771708 2.11691e-06 Force max component initial, final = 0.0649202 1.33047e-06 Final line search alpha, max atom move = 1 1.33047e-06 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38419 | 0.38419 | 0.38419 | 0.0 | 85.71 Neigh | 0.0069847 | 0.0069847 | 0.0069847 | 0.0 | 1.56 Comm | 0.013278 | 0.013278 | 0.013278 | 0.0 | 2.96 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.02 Modify | 0.00054383 | 0.00054383 | 0.00054383 | 0.0 | 0.12 Other | | 0.04315 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 38473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38473 -330.41334 -330.41334 -21.70252 16.850193 -28.156876 -53.800878 -330.41334 0 38500 -330.41337 -330.41337 0.27902424 -0.20482294 3.3979446 -2.3560489 -330.41337 0 38600 -330.41337 -330.41337 -0.17428997 0.018412646 -0.37741588 -0.16386669 -330.41337 0 38700 -330.41337 -330.41337 -0.00019006567 -0.0013494581 -0.0031097817 0.0038890428 -330.41337 0 38800 -330.41337 -330.41337 0.0015977682 0.0013072024 0.0025778379 0.00090826426 -330.41337 0 38900 -330.41337 -330.41337 9.5231409e-08 -6.6502318e-08 2.9798106e-07 5.4215481e-08 -330.41337 0 38947 -330.41337 -330.41337 -7.106877e-09 -7.5191714e-09 -8.5447415e-09 -5.2567182e-09 -330.41337 0 Loop time of 0.605281 on 1 procs for 474 steps with 116 atoms 62.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.413343955 -330.413369798 -330.413369798 Force two-norm initial, final = 0.0797829 2.08877e-11 Force max component initial, final = 0.0666187 1.05804e-11 Final line search alpha, max atom move = 1 1.05804e-11 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51173 | 0.51173 | 0.51173 | 0.0 | 84.54 Neigh | 0.0050192 | 0.0050192 | 0.0050192 | 0.0 | 0.83 Comm | 0.030709 | 0.030709 | 0.030709 | 0.0 | 5.07 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.02 Modify | 0.00047207 | 0.00047207 | 0.00047207 | 0.0 | 0.08 Other | | 0.05726 | | | 9.46 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: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 38947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38947 -330.41842 -330.41842 -21.87076 18.586663 -29.127564 -55.071378 -330.41842 0 39000 -330.41845 -330.41845 -0.079934158 0.33746686 -0.49088116 -0.086388173 -330.41845 0 39100 -330.41845 -330.41845 -0.028407784 0.010455233 -0.052066543 -0.043612042 -330.41845 0 39200 -330.41845 -330.41845 0.00047256755 -0.00086683013 0.0014983186 0.00078621418 -330.41845 0 39300 -330.41845 -330.41845 -2.3032401e-05 0.0030321394 -0.00052599577 -0.0025752409 -330.41845 0 39390 -330.41845 -330.41845 8.4941313e-08 8.5053041e-08 9.8142447e-08 7.1628451e-08 -330.41845 0 Loop time of 0.46508 on 1 procs for 443 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 = -330.41842191 -330.418449052 -330.418449052 Force two-norm initial, final = 0.0822654 1.90899e-10 Force max component initial, final = 0.0681904 1.21521e-10 Final line search alpha, max atom move = 1 1.21521e-10 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40425 | 0.40425 | 0.40425 | 0.0 | 86.92 Neigh | 0.0053964 | 0.0053964 | 0.0053964 | 0.0 | 1.16 Comm | 0.010542 | 0.010542 | 0.010542 | 0.0 | 2.27 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00043559 | 0.00043559 | 0.00043559 | 0.0 | 0.09 Other | | 0.04437 | | | 9.54 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: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14766 Ave neighs/atom = 127.293 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 : 39390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39390 -330.42361 -330.42361 -22.032965 20.198971 -30.076942 -56.220923 -330.42361 0 39400 -330.42363 -330.42363 5.945855 4.7111481 1.8688631 11.257554 -330.42363 0 39500 -330.42364 -330.42364 -0.18463931 -0.25929518 -0.68493818 0.39031543 -330.42364 0 39600 -330.42364 -330.42364 -0.0035936587 0.017795934 -0.026136572 -0.0024403379 -330.42364 0 39700 -330.42364 -330.42364 -0.00031217658 0.0016270234 5.32553e-05 -0.0026168085 -330.42364 0 39800 -330.42364 -330.42364 2.2158958e-05 -8.681012e-06 1.9122903e-05 5.6034983e-05 -330.42364 0 39896 -330.42364 -330.42364 1.1388925e-08 1.3481005e-08 9.9474063e-09 1.0738362e-08 -330.42364 0 Loop time of 0.49726 on 1 procs for 506 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 = -330.423612418 -330.423640775 -330.423640775 Force two-norm initial, final = 0.0845873 2.97498e-11 Force max component initial, final = 0.0696123 1.66911e-11 Final line search alpha, max atom move = 1 1.66911e-11 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44273 | 0.44273 | 0.44273 | 0.0 | 89.03 Neigh | 0.0032179 | 0.0032179 | 0.0032179 | 0.0 | 0.65 Comm | 0.011704 | 0.011704 | 0.011704 | 0.0 | 2.35 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00051045 | 0.00051045 | 0.00051045 | 0.0 | 0.10 Other | | 0.03899 | | | 7.84 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: 14777 ave 14777 max 14777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14777 Ave neighs/atom = 127.388 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 : 39896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39896 -330.4289 -330.4289 -22.152744 21.690784 -30.979175 -57.16984 -330.4289 0 39900 -330.4289 -330.4289 -28.361794 -49.734963 -4.7383507 -30.612068 -330.4289 0 40000 -330.42893 -330.42893 -0.97652251 -1.0290847 -1.0809248 -0.81955799 -330.42893 0 40100 -330.42893 -330.42893 -0.33714845 -0.40651053 -0.17197913 -0.43295568 -330.42893 0 40200 -330.42893 -330.42893 -0.010264512 -0.069188628 0.0097112536 0.028683838 -330.42893 0 40300 -330.42893 -330.42893 -0.00096437175 -0.028081615 -0.0078132959 0.033001796 -330.42893 0 40400 -330.42893 -330.42893 3.7097047e-05 4.6416421e-05 1.4704485e-05 5.0170236e-05 -330.42893 0 40500 -330.42893 -330.42893 -2.3999413e-08 1.782734e-07 -1.6519694e-07 -8.5074701e-08 -330.42893 0 40600 -330.42893 -330.42893 -2.122833e-09 -3.9702393e-09 -3.5986521e-09 1.2003923e-09 -330.42893 0 40603 -330.42893 -330.42893 -4.1648363e-09 -6.4434145e-09 -5.51457e-09 -5.3652435e-10 -330.42893 0 Loop time of 0.907016 on 1 procs for 707 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 = -330.428899285 -330.428928739 -330.428928739 Force two-norm initial, final = 0.0866433 1.12247e-11 Force max component initial, final = 0.0707857 7.97755e-12 Final line search alpha, max atom move = 1 7.97755e-12 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78269 | 0.78269 | 0.78269 | 0.0 | 86.29 Neigh | 0.0051737 | 0.0051737 | 0.0051737 | 0.0 | 0.57 Comm | 0.017215 | 0.017215 | 0.017215 | 0.0 | 1.90 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.0007062 | 0.0007062 | 0.0007062 | 0.0 | 0.08 Other | | 0.1011 | | | 11.14 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: 14785 ave 14785 max 14785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14785 Ave neighs/atom = 127.457 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 : 40603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40603 -330.43427 -330.43427 -22.253765 23.066682 -31.857125 -57.970852 -330.43427 0 40700 -330.4343 -330.4343 -0.31816968 0.84939786 -0.026093404 -1.7778135 -330.4343 0 40800 -330.4343 -330.4343 -0.0024306707 0.40193794 0.05026047 -0.45949042 -330.4343 0 40900 -330.4343 -330.4343 0.039234285 0.14735163 -0.19088301 0.16123423 -330.4343 0 41000 -330.4343 -330.4343 0.0014673397 -0.015807353 0.032827865 -0.012618493 -330.4343 0 41100 -330.4343 -330.4343 0.00021668396 -0.00010806013 -3.2439262e-05 0.00079055126 -330.4343 0 41147 -330.4343 -330.4343 3.7560389e-05 0.00043325942 -0.00010814965 -0.0002124286 -330.4343 0 Loop time of 0.440049 on 1 procs for 544 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.434265885 -330.434296262 -330.434296262 Force two-norm initial, final = 0.0885019 6.16859e-07 Force max component initial, final = 0.071776 5.36402e-07 Final line search alpha, max atom move = 1 5.36402e-07 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37497 | 0.37497 | 0.37497 | 0.0 | 85.21 Neigh | 0.0090687 | 0.0090687 | 0.0090687 | 0.0 | 2.06 Comm | 0.013144 | 0.013144 | 0.013144 | 0.0 | 2.99 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.03 Modify | 0.00053167 | 0.00053167 | 0.00053167 | 0.0 | 0.12 Other | | 0.04222 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14785 ave 14785 max 14785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14785 Ave neighs/atom = 127.457 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 : 41147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41147 -330.4397 -330.4397 -22.342768 24.334324 -32.721116 -58.641511 -330.4397 0 41200 -330.43973 -330.43973 -0.51237398 0.30147709 -0.78498644 -1.0536126 -330.43973 0 41300 -330.43973 -330.43973 0.019592764 -0.0041702016 0.020771798 0.042176697 -330.43973 0 41400 -330.43973 -330.43973 0.062514258 0.0070708207 0.10806364 0.07240831 -330.43973 0 41500 -330.43973 -330.43973 0.0013579166 0.054051585 0.016349605 -0.06632744 -330.43973 0 41600 -330.43973 -330.43973 -1.6137446e-05 -7.5171766e-06 -2.5291675e-05 -1.5603488e-05 -330.43973 0 41700 -330.43973 -330.43973 2.865734e-08 6.9748215e-07 -4.5665297e-08 -5.6584483e-07 -330.43973 0 41800 -330.43973 -330.43973 -6.1133333e-09 -4.557558e-09 -6.6760078e-09 -7.1064339e-09 -330.43973 0 41832 -330.43973 -330.43973 1.729375e-10 -4.4075244e-10 3.0083952e-09 -2.0488302e-09 -330.43973 0 Loop time of 0.853545 on 1 procs for 685 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 = -330.439695021 -330.439726144 -330.439726144 Force two-norm initial, final = 0.090188 6.33725e-12 Force max component initial, final = 0.0726047 3.72471e-12 Final line search alpha, max atom move = 1 3.72471e-12 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77464 | 0.77464 | 0.77464 | 0.0 | 90.76 Neigh | 0.0060062 | 0.0060062 | 0.0060062 | 0.0 | 0.70 Comm | 0.016258 | 0.016258 | 0.016258 | 0.0 | 1.90 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00071168 | 0.00071168 | 0.00071168 | 0.0 | 0.08 Other | | 0.05578 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14785 ave 14785 max 14785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14785 Ave neighs/atom = 127.457 Neighbor list builds = 17 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 : 41832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41832 -330.44517 -330.44517 -22.405374 25.503265 -33.565124 -59.154263 -330.44517 0 41900 -330.4452 -330.4452 -1.4155136 -0.5533981 -1.5872406 -2.1059022 -330.4452 0 42000 -330.4452 -330.4452 -0.074725242 -0.10621287 -0.077067727 -0.040895126 -330.4452 0 42058 -330.4452 -330.4452 -0.00078857817 -0.0015488918 -0.00074070835 -7.6134414e-05 -330.4452 0 Loop time of 0.41222 on 1 procs for 226 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 = -330.445168855 -330.445200605 -330.445200605 Force two-norm initial, final = 0.0916713 2.49421e-06 Force max component initial, final = 0.0732379 1.91753e-06 Final line search alpha, max atom move = 1 1.91753e-06 Iterations, force evaluations = 226 452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35928 | 0.35928 | 0.35928 | 0.0 | 87.16 Neigh | 0.02711 | 0.02711 | 0.02711 | 0.0 | 6.58 Comm | 0.0064785 | 0.0064785 | 0.0064785 | 0.0 | 1.57 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.01 Modify | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.06 Other | | 0.01907 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14793 ave 14793 max 14793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14793 Ave neighs/atom = 127.526 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 : 42058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42058 -330.45067 -330.45067 -22.503927 26.578536 -34.444555 -59.645763 -330.45067 0 42100 -330.4507 -330.4507 -2.7015745 -2.128673 -5.0590959 -0.91695451 -330.4507 0 42200 -330.4507 -330.4507 -0.56902678 -2.0173457 1.360414 -1.0501486 -330.4507 0 42300 -330.4507 -330.4507 0.00075537499 0.65307828 -0.089279824 -0.56153233 -330.4507 0 42400 -330.4507 -330.4507 0.14985496 -0.069116083 -0.013342078 0.53202305 -330.4507 0 42500 -330.4507 -330.4507 -0.0003484203 0.0015364309 0.00032922133 -0.0029109131 -330.4507 0 42600 -330.4507 -330.4507 -1.7055845e-05 -1.8164443e-06 -0.0002651983 0.00021584721 -330.4507 0 42700 -330.4507 -330.4507 -3.1130481e-06 4.0469123e-06 5.9934799e-05 -7.3320855e-05 -330.4507 0 42800 -330.4507 -330.4507 -1.9522882e-08 -7.0136329e-08 3.6891045e-08 -2.5323362e-08 -330.4507 0 42842 -330.4507 -330.4507 -3.6643192e-08 -4.6572951e-08 -6.4305752e-08 9.4912702e-10 -330.4507 0 Loop time of 1.32027 on 1 procs for 784 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 = -330.450668793 -330.450701101 -330.450701101 Force two-norm initial, final = 0.0931289 1.13934e-10 Force max component initial, final = 0.0738448 7.9614e-11 Final line search alpha, max atom move = 1 7.9614e-11 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1587 | 1.1587 | 1.1587 | 0.0 | 87.76 Neigh | 0.010106 | 0.010106 | 0.010106 | 0.0 | 0.77 Comm | 0.028428 | 0.028428 | 0.028428 | 0.0 | 2.15 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.01 Modify | 0.00087571 | 0.00087571 | 0.00087571 | 0.0 | 0.07 Other | | 0.122 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14793 ave 14793 max 14793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14793 Ave neighs/atom = 127.526 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 : 42842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42842 -330.45618 -330.45618 -22.573283 27.580811 -35.313736 -59.986923 -330.45618 0 42900 -330.45621 -330.45621 2.7699724 2.509725 3.9260969 1.8740951 -330.45621 0 43000 -330.45621 -330.45621 0.0050160551 0.017758071 -0.0036622871 0.00095238178 -330.45621 0 43056 -330.45621 -330.45621 -0.0071503057 -0.0073493537 -0.006213423 -0.0078881402 -330.45621 0 Loop time of 0.356857 on 1 procs for 214 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 = -330.456175582 -330.456208244 -330.456208244 Force two-norm initial, final = 0.0944066 1.55961e-05 Force max component initial, final = 0.0742655 9.76598e-06 Final line search alpha, max atom move = 1 9.76598e-06 Iterations, force evaluations = 214 428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29884 | 0.29884 | 0.29884 | 0.0 | 83.74 Neigh | 0.021421 | 0.021421 | 0.021421 | 0.0 | 6.00 Comm | 0.0053685 | 0.0053685 | 0.0053685 | 0.0 | 1.50 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.01 Modify | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.06 Other | | 0.03098 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14793 ave 14793 max 14793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14793 Ave neighs/atom = 127.526 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 : 43056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43056 -330.46167 -330.46167 -22.727149 28.497118 -36.268747 -60.409819 -330.46167 0 43100 -330.4617 -330.4617 -1.4216162 -1.0770553 -3.4396634 0.25187025 -330.4617 0 43200 -330.4617 -330.4617 0.0030449584 -0.29950751 0.0088256331 0.29981676 -330.4617 0 43300 -330.4617 -330.4617 0.057512693 0.0034229196 0.049358231 0.11975693 -330.4617 0 43400 -330.4617 -330.4617 -0.0024495997 -0.018394391 0.0093965881 0.0016490035 -330.4617 0 43500 -330.4617 -330.4617 1.8412446e-05 -6.4339095e-05 -4.4149331e-05 0.00016372576 -330.4617 0 43600 -330.4617 -330.4617 -2.7866873e-08 -3.2300087e-08 -2.540871e-08 -2.5891823e-08 -330.4617 0 43688 -330.4617 -330.4617 5.279718e-09 8.939086e-09 4.7174206e-09 2.1826474e-09 -330.4617 0 Loop time of 0.574341 on 1 procs for 632 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 = -330.461668745 -330.461701727 -330.461701727 Force two-norm initial, final = 0.0957958 1.45e-11 Force max component initial, final = 0.0747874 1.10658e-11 Final line search alpha, max atom move = 1 1.10658e-11 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47618 | 0.47618 | 0.47618 | 0.0 | 82.91 Neigh | 0.021865 | 0.021865 | 0.021865 | 0.0 | 3.81 Comm | 0.014921 | 0.014921 | 0.014921 | 0.0 | 2.60 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.00059175 | 0.00059175 | 0.00059175 | 0.0 | 0.10 Other | | 0.06068 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3416 ave 3416 max 3416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14793 ave 14793 max 14793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14793 Ave neighs/atom = 127.526 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 : 43688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43688 -330.46713 -330.46713 -22.663329 29.390612 -37.076007 -60.304593 -330.46713 0 43700 -330.46715 -330.46715 -5.9498294 -3.5440356 1.7235635 -16.029016 -330.46715 0 43800 -330.46716 -330.46716 0.45229871 0.50833228 0.39165704 0.45690682 -330.46716 0 43900 -330.46716 -330.46716 -0.013257549 0.0061956712 0.1211149 -0.16708322 -330.46716 0 44000 -330.46716 -330.46716 -0.0077674791 -0.013988601 -0.0062921673 -0.0030216687 -330.46716 0 44100 -330.46716 -330.46716 -5.4888701e-05 -0.00012972245 -0.00013012472 9.5181074e-05 -330.46716 0 44108 -330.46716 -330.46716 -1.2538548e-06 -0.00013530483 0.00012041826 1.1125e-05 -330.46716 0 Loop time of 0.432166 on 1 procs for 420 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 = -330.467126933 -330.467160146 -330.467160146 Force two-norm initial, final = 0.0965611 2.26495e-07 Force max component initial, final = 0.0746554 1.67491e-07 Final line search alpha, max atom move = 1 1.67491e-07 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32838 | 0.32838 | 0.32838 | 0.0 | 75.98 Neigh | 0.0084591 | 0.0084591 | 0.0084591 | 0.0 | 1.96 Comm | 0.01014 | 0.01014 | 0.01014 | 0.0 | 2.35 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00043368 | 0.00043368 | 0.00043368 | 0.0 | 0.10 Other | | 0.08467 | | | 19.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14793 ave 14793 max 14793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14793 Ave neighs/atom = 127.526 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 : 44108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44108 -330.47253 -330.47253 -22.042008 30.294917 -37.47603 -58.944911 -330.47253 0 44200 -330.47256 -330.47256 1.5212578 1.0059074 2.3940582 1.163808 -330.47256 0 44300 -330.47256 -330.47256 0.48027336 0.68602925 0.77889151 -0.024100702 -330.47256 0 44400 -330.47256 -330.47256 0.20785717 0.189259 0.52107697 -0.086764467 -330.47256 0 44500 -330.47256 -330.47256 0.42078179 -0.12045082 1.0265895 0.3562067 -330.47256 0 44600 -330.47256 -330.47256 0.25094397 -0.031622273 0.5933727 0.19108149 -330.47256 0 44700 -330.47256 -330.47256 0.13117305 -0.0084407842 0.29575228 0.10620765 -330.47256 0 44790 -330.47256 -330.47256 0.038661964 -0.0071291254 0.049804115 0.073310903 -330.47256 0 Loop time of 0.57769 on 1 procs for 682 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.472528351 -330.472560832 -330.472560832 Force two-norm initial, final = 0.0958417 0.000130502 Force max component initial, final = 0.0729705 9.07571e-05 Final line search alpha, max atom move = 1 9.07571e-05 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48976 | 0.48976 | 0.48976 | 0.0 | 84.78 Neigh | 0.012015 | 0.012015 | 0.012015 | 0.0 | 2.08 Comm | 0.017576 | 0.017576 | 0.017576 | 0.0 | 3.04 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00073409 | 0.00073409 | 0.00073409 | 0.0 | 0.13 Other | | 0.05748 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 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 : 44790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44790 -330.47785 -330.47785 -20.716496 31.244754 -37.340816 -56.053427 -330.47785 0 44800 -330.47787 -330.47787 4.5779567 7.5478013 0.94280984 5.2432589 -330.47787 0 44900 -330.47788 -330.47788 0.65883509 0.7968881 0.75971178 0.41990538 -330.47788 0 45000 -330.47788 -330.47788 -0.15369852 -0.26736081 -0.60842307 0.41468831 -330.47788 0 45100 -330.47788 -330.47788 -0.05865694 0.24341551 -0.052542354 -0.36684397 -330.47788 0 45200 -330.47788 -330.47788 0.002210091 0.0091532833 -0.00051284039 -0.0020101697 -330.47788 0 45300 -330.47788 -330.47788 1.1106303e-05 8.808299e-06 1.4328851e-05 1.0181759e-05 -330.47788 0 45306 -330.47788 -330.47788 0.00017987296 8.1797545e-05 0.00028891935 0.000168902 -330.47788 0 Loop time of 0.41297 on 1 procs for 516 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.477850753 -330.477880607 -330.477880607 Force two-norm initial, final = 0.0933726 4.27331e-07 Force max component initial, final = 0.0693895 3.5766e-07 Final line search alpha, max atom move = 1 3.5766e-07 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35502 | 0.35502 | 0.35502 | 0.0 | 85.97 Neigh | 0.0042908 | 0.0042908 | 0.0042908 | 0.0 | 1.04 Comm | 0.012218 | 0.012218 | 0.012218 | 0.0 | 2.96 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00060701 | 0.00060701 | 0.00060701 | 0.0 | 0.15 Other | | 0.04073 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 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 : 45306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45306 -330.48307 -330.48307 -18.846332 32.258614 -36.852321 -51.945287 -330.48307 0 45400 -330.4831 -330.4831 -0.23937881 1.9568659 -0.16756063 -2.5074417 -330.4831 0 45500 -330.4831 -330.4831 0.5791536 0.026510069 1.047791 0.66315974 -330.4831 0 45600 -330.4831 -330.4831 -0.2340662 -0.39725853 -0.56941116 0.26447107 -330.4831 0 45700 -330.4831 -330.4831 -0.0032121639 0.11487274 0.014911446 -0.13942068 -330.4831 0 45800 -330.4831 -330.4831 -0.0011630005 -0.00043878507 -0.0014282803 -0.0016219362 -330.4831 0 45900 -330.4831 -330.4831 4.9782003e-05 4.2549739e-05 5.9137027e-05 4.7659242e-05 -330.4831 0 46000 -330.4831 -330.4831 -6.6211881e-07 -6.4110705e-07 -8.988964e-07 -4.4635299e-07 -330.4831 0 46100 -330.4831 -330.4831 -2.0453229e-08 -1.6516316e-08 -2.2229652e-08 -2.2613719e-08 -330.4831 0 46106 -330.4831 -330.4831 -4.481151e-09 -4.8465638e-09 -1.8072811e-09 -6.7896081e-09 -330.4831 0 Loop time of 0.76071 on 1 procs for 800 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 = -330.483069451 -330.483096347 -330.483096347 Force two-norm initial, final = 0.0896637 1.4224e-11 Force max component initial, final = 0.0643025 8.40499e-12 Final line search alpha, max atom move = 1 8.40499e-12 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64351 | 0.64351 | 0.64351 | 0.0 | 84.59 Neigh | 0.0094461 | 0.0094461 | 0.0094461 | 0.0 | 1.24 Comm | 0.019272 | 0.019272 | 0.019272 | 0.0 | 2.53 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.00085258 | 0.00085258 | 0.00085258 | 0.0 | 0.11 Other | | 0.08746 | | | 11.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 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 : 46106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46106 -330.48816 -330.48816 -17.729824 33.112948 -36.965743 -49.336678 -330.48816 0 46200 -330.48818 -330.48818 -2.0924382 -3.3561309 -1.7929871 -1.1281966 -330.48818 0 46300 -330.48818 -330.48818 0.16839924 0.33255269 0.1833351 -0.010690062 -330.48818 0 46400 -330.48818 -330.48818 0.013223968 0.022363232 -0.0039863675 0.021295039 -330.48818 0 46500 -330.48818 -330.48818 4.0759798e-05 0.0012280076 -0.0010861603 -1.956786e-05 -330.48818 0 46600 -330.48818 -330.48818 1.2299351e-06 1.3080343e-06 1.1596276e-06 1.2221434e-06 -330.48818 0 46655 -330.48818 -330.48818 4.4669401e-09 9.143606e-09 4.1148562e-09 1.4235812e-10 -330.48818 0 Loop time of 0.497696 on 1 procs for 549 steps with 116 atoms 87.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.488160778 -330.488184938 -330.488184938 Force two-norm initial, final = 0.0877829 2.81878e-11 Force max component initial, final = 0.0610721 1.13177e-11 Final line search alpha, max atom move = 1 1.13177e-11 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42972 | 0.42972 | 0.42972 | 0.0 | 86.34 Neigh | 0.012339 | 0.012339 | 0.012339 | 0.0 | 2.48 Comm | 0.01314 | 0.01314 | 0.01314 | 0.0 | 2.64 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00058293 | 0.00058293 | 0.00058293 | 0.0 | 0.12 Other | | 0.04181 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 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 : 46655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46655 -330.4931 -330.4931 -18.651851 33.597303 -38.695995 -50.85686 -330.4931 0 46700 -330.49312 -330.49312 2.580403 2.2310277 1.9503246 3.5598568 -330.49312 0 46800 -330.49312 -330.49312 0.042402515 -0.093986987 0.3180215 -0.096826964 -330.49312 0 46900 -330.49312 -330.49312 0.0180508 -0.088952093 0.15313107 -0.010026582 -330.49312 0 47000 -330.49312 -330.49312 0.33527135 0.45687411 0.25886084 0.29007912 -330.49312 0 47100 -330.49312 -330.49312 -7.9166763e-05 -0.001642582 -0.0028892901 0.0042943718 -330.49312 0 47200 -330.49312 -330.49312 -1.1077723e-05 -1.0421783e-05 -2.510801e-05 2.2966234e-06 -330.49312 0 47300 -330.49312 -330.49312 3.988678e-07 7.665951e-08 2.9857056e-07 8.2137332e-07 -330.49312 0 47313 -330.49312 -330.49312 -8.5264982e-09 -2.366383e-08 -1.8236599e-08 1.6320934e-08 -330.49312 0 Loop time of 0.531747 on 1 procs for 658 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 = -330.493095267 -330.493120052 -330.493120052 Force two-norm initial, final = 0.090559 6.89763e-11 Force max component initial, final = 0.0629527 2.92898e-11 Final line search alpha, max atom move = 1 2.92898e-11 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4588 | 0.4588 | 0.4588 | 0.0 | 86.28 Neigh | 0.0071063 | 0.0071063 | 0.0071063 | 0.0 | 1.34 Comm | 0.015441 | 0.015441 | 0.015441 | 0.0 | 2.90 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00064611 | 0.00064611 | 0.00064611 | 0.0 | 0.12 Other | | 0.04964 | | | 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: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 Neighbor list builds = 18 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 : 47313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47313 -330.49784 -330.49784 -18.948421 34.120983 -39.980421 -50.985825 -330.49784 0 47400 -330.49787 -330.49787 0.85945722 0.92215011 0.86568148 0.79054007 -330.49787 0 47500 -330.49787 -330.49787 -0.036059155 -0.01019006 -0.028058045 -0.069929358 -330.49787 0 47600 -330.49787 -330.49787 -0.010700327 0.0010904659 -0.0049422904 -0.028249156 -330.49787 0 47700 -330.49787 -330.49787 0.01896232 0.022640825 0.01676598 0.017480156 -330.49787 0 47800 -330.49787 -330.49787 2.7122121e-06 -1.7604965e-05 -1.5339358e-05 4.1080959e-05 -330.49787 0 47841 -330.49787 -330.49787 -6.6347695e-07 -8.1144819e-06 -2.2083627e-05 2.8207678e-05 -330.49787 0 Loop time of 0.435988 on 1 procs for 528 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 = -330.497844972 -330.497870479 -330.497870479 Force two-norm initial, final = 0.0918864 4.55459e-08 Force max component initial, final = 0.0631111 3.49167e-08 Final line search alpha, max atom move = 1 3.49167e-08 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37373 | 0.37373 | 0.37373 | 0.0 | 85.72 Neigh | 0.0097797 | 0.0097797 | 0.0097797 | 0.0 | 2.24 Comm | 0.012359 | 0.012359 | 0.012359 | 0.0 | 2.83 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00052071 | 0.00052071 | 0.00052071 | 0.0 | 0.12 Other | | 0.03951 | | | 9.06 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: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 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 : 47841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47841 -330.50238 -330.50238 -17.684474 34.897339 -40.10268 -47.848082 -330.50238 0 47900 -330.5024 -330.5024 0.8080918 0.94448567 2.4957085 -1.0159187 -330.5024 0 48000 -330.50241 -330.50241 0.10311567 -1.1084177 0.5713481 0.84641658 -330.50241 0 48100 -330.50241 -330.50241 0.331463 0.81464953 0.28739281 -0.10765335 -330.50241 0 48200 -330.50241 -330.50241 -0.015390849 -0.60828145 0.43140326 0.13070565 -330.50241 0 48300 -330.50241 -330.50241 1.164111e-05 9.4295457e-05 -3.4728875e-05 -2.4643252e-05 -330.50241 0 48400 -330.50241 -330.50241 5.1728417e-08 7.9698987e-07 1.0718001e-06 -1.7136047e-06 -330.50241 0 48420 -330.50241 -330.50241 4.8221681e-07 8.3057251e-07 1.2619049e-06 -6.4582692e-07 -330.50241 0 Loop time of 0.638951 on 1 procs for 579 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 = -330.502382914 -330.502405516 -330.502405516 Force two-norm initial, final = 0.0896331 2.28227e-09 Force max component initial, final = 0.059226 1.56201e-09 Final line search alpha, max atom move = 1 1.56201e-09 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54165 | 0.54165 | 0.54165 | 0.0 | 84.77 Neigh | 0.0051537 | 0.0051537 | 0.0051537 | 0.0 | 0.81 Comm | 0.037288 | 0.037288 | 0.037288 | 0.0 | 5.84 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00060821 | 0.00060821 | 0.00060821 | 0.0 | 0.10 Other | | 0.05415 | | | 8.47 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: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 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 : 48420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48420 -330.50668 -330.50668 -17.220136 35.556178 -40.887318 -46.329269 -330.50668 0 48500 -330.5067 -330.5067 0.3103748 1.7429645 -0.9266767 0.11483661 -330.5067 0 48600 -330.5067 -330.5067 0.57777788 0.28606081 1.269521 0.1777518 -330.5067 0 48700 -330.5067 -330.5067 -0.26782077 -0.4168263 -0.17520442 -0.21143159 -330.5067 0 48800 -330.5067 -330.5067 -0.096943197 -0.16292008 -0.13508751 0.0071780047 -330.5067 0 48900 -330.5067 -330.5067 -0.0013936716 -0.015091444 -0.014689493 0.025599922 -330.5067 0 49000 -330.5067 -330.5067 0.00017415528 0.00016551055 0.00013933358 0.00021762171 -330.5067 0 49070 -330.5067 -330.5067 6.8190705e-05 6.0644626e-05 7.9760313e-05 6.4167177e-05 -330.5067 0 Loop time of 0.585025 on 1 procs for 650 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 = -330.506675654 -330.506696722 -330.506696722 Force two-norm initial, final = 0.0892791 1.4914e-07 Force max component initial, final = 0.057345 9.87271e-08 Final line search alpha, max atom move = 1 9.87271e-08 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5099 | 0.5099 | 0.5099 | 0.0 | 87.16 Neigh | 0.0047455 | 0.0047455 | 0.0047455 | 0.0 | 0.81 Comm | 0.01932 | 0.01932 | 0.01932 | 0.0 | 3.30 Output | 0.00010443 | 0.00010443 | 0.00010443 | 0.0 | 0.02 Modify | 0.00064468 | 0.00064468 | 0.00064468 | 0.0 | 0.11 Other | | 0.05031 | | | 8.60 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: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 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 : 49070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49070 -330.51069 -330.51069 -17.664027 35.983944 -42.402849 -46.573174 -330.51069 0 49100 -330.51071 -330.51071 0.75088573 -0.24109891 0.51399765 1.9797584 -330.51071 0 49200 -330.51071 -330.51071 -1.1671889 -1.5948327 -1.2174276 -0.68930656 -330.51071 0 49300 -330.51071 -330.51071 0.58690522 0.72708218 0.86398446 0.16964902 -330.51071 0 49400 -330.51071 -330.51071 0.43198077 0.70943698 0.39374706 0.19275829 -330.51071 0 49500 -330.51071 -330.51071 0.023397501 0.11398666 -0.064191677 0.020397523 -330.51071 0 49600 -330.51071 -330.51071 0.000415186 0.0028409288 -0.0060718994 0.0044765287 -330.51071 0 49700 -330.51071 -330.51071 1.1778087e-05 0.00014930739 1.5852346e-05 -0.00012982548 -330.51071 0 49800 -330.51071 -330.51071 1.5037623e-06 1.4976828e-06 1.5173813e-06 1.4962228e-06 -330.51071 0 49900 -330.51071 -330.51071 1.0078069e-08 9.8707523e-09 3.0656156e-08 -1.0292702e-08 -330.51071 0 49941 -330.51071 -330.51071 -2.0342641e-08 9.4725529e-09 -4.693927e-08 -2.3561206e-08 -330.51071 0 Loop time of 1.10071 on 1 procs for 871 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 = -330.510692052 -330.510714115 -330.510714115 Force two-norm initial, final = 0.090936 6.62702e-11 Force max component initial, final = 0.0576459 5.81004e-11 Final line search alpha, max atom move = 1 5.81004e-11 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95943 | 0.95943 | 0.95943 | 0.0 | 87.16 Neigh | 0.0069513 | 0.0069513 | 0.0069513 | 0.0 | 0.63 Comm | 0.041282 | 0.041282 | 0.041282 | 0.0 | 3.75 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.02 Modify | 0.00090742 | 0.00090742 | 0.00090742 | 0.0 | 0.08 Other | | 0.09197 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 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 : 49941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49941 -330.5144 -330.5144 -16.863943 36.508569 -42.973443 -44.126954 -330.5144 0 50000 -330.51442 -330.51442 12.339837 14.61902 7.8975277 14.502963 -330.51442 0 50100 -330.51442 -330.51442 0.11902422 0.13699462 0.12087392 0.099204114 -330.51442 0 50200 -330.51442 -330.51442 0.097232649 0.20285716 -0.055329271 0.14417006 -330.51442 0 50300 -330.51442 -330.51442 0.0032145194 0.010658643 -0.028230139 0.027215054 -330.51442 0 50400 -330.51442 -330.51442 0.00011073565 0.01594534 -0.0070030536 -0.0086100798 -330.51442 0 50500 -330.51442 -330.51442 -0.0012616788 -0.0041080397 -0.0029476575 0.0032706608 -330.51442 0 50600 -330.51442 -330.51442 0.0010235835 0.0010439658 0.0012199094 0.00080687514 -330.51442 0 50654 -330.51442 -330.51442 -1.0886061e-06 0.00013119113 0.00012624976 -0.0002607067 -330.51442 0 Loop time of 0.65969 on 1 procs for 713 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 = -330.514402443 -330.51442357 -330.51442357 Force two-norm initial, final = 0.0896816 3.95345e-07 Force max component initial, final = 0.0546172 3.2269e-07 Final line search alpha, max atom move = 1 3.2269e-07 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54509 | 0.54509 | 0.54509 | 0.0 | 82.63 Neigh | 0.0054488 | 0.0054488 | 0.0054488 | 0.0 | 0.83 Comm | 0.044164 | 0.044164 | 0.044164 | 0.0 | 6.69 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00065041 | 0.00065041 | 0.00065041 | 0.0 | 0.10 Other | | 0.0642 | | | 9.73 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: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 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 : 50654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50654 -330.51778 -330.51778 -13.792516 37.390228 -41.818429 -36.949347 -330.51778 0 50700 -330.51779 -330.51779 -1.043348 -0.80587818 -1.0502903 -1.2738755 -330.51779 0 50800 -330.51779 -330.51779 0.072879171 0.095711037 -0.24870648 0.37163296 -330.51779 0 50900 -330.51779 -330.51779 0.041985911 0.12596502 0.39368878 -0.39369607 -330.51779 0 51000 -330.51779 -330.51779 0.17097355 0.10838235 0.28572346 0.11881484 -330.51779 0 51100 -330.51779 -330.51779 -0.0024602814 -0.0097257113 0.0018347002 0.00051016693 -330.51779 0 51200 -330.51779 -330.51779 4.0122536e-06 -0.00026398583 0.00019855418 7.7468409e-05 -330.51779 0 51300 -330.51779 -330.51779 1.2829122e-06 -1.3700277e-05 1.3201254e-05 4.3477594e-06 -330.51779 0 51400 -330.51779 -330.51779 1.1372889e-08 9.7443348e-08 -2.7624788e-08 -3.5699892e-08 -330.51779 0 51433 -330.51779 -330.51779 -1.2568975e-08 -2.1654704e-09 -1.0595738e-08 -2.4945717e-08 -330.51779 0 Loop time of 0.606096 on 1 procs for 779 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.517777077 -330.517792895 -330.517792895 Force two-norm initial, final = 0.0838822 4.64932e-11 Force max component initial, final = 0.051759 3.0876e-11 Final line search alpha, max atom move = 1 3.0876e-11 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52755 | 0.52755 | 0.52755 | 0.0 | 87.04 Neigh | 0.0013101 | 0.0013101 | 0.0013101 | 0.0 | 0.22 Comm | 0.017556 | 0.017556 | 0.017556 | 0.0 | 2.90 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.03 Modify | 0.00074935 | 0.00074935 | 0.00074935 | 0.0 | 0.12 Other | | 0.05877 | | | 9.70 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: 14804 ave 14804 max 14804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14804 Ave neighs/atom = 127.621 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 : 51433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51433 -330.52078 -330.52078 -11.078916 38.168961 -40.957687 -30.448023 -330.52078 0 51500 -330.52079 -330.52079 -1.8837157 -0.69462341 -2.0466109 -2.9099128 -330.52079 0 51600 -330.52079 -330.52079 0.24577242 0.21914779 0.25932236 0.2588471 -330.52079 0 51700 -330.52079 -330.52079 -4.5470857e-05 -8.127342e-05 -0.0001760662 0.00012092705 -330.52079 0 51798 -330.52079 -330.52079 3.1523438e-08 2.1863021e-06 -2.1100374e-06 1.8305604e-08 -330.52079 0 Loop time of 0.302151 on 1 procs for 365 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 = -330.520783481 -330.52079477 -330.52079477 Force two-norm initial, final = 0.0793859 4.69791e-09 Force max component initial, final = 0.0506929 2.70577e-09 Final line search alpha, max atom move = 1 2.70577e-09 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26213 | 0.26213 | 0.26213 | 0.0 | 86.75 Neigh | 0.0013607 | 0.0013607 | 0.0013607 | 0.0 | 0.45 Comm | 0.0086799 | 0.0086799 | 0.0086799 | 0.0 | 2.87 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.02 Modify | 0.00037456 | 0.00037456 | 0.00037456 | 0.0 | 0.12 Other | | 0.02956 | | | 9.78 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: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 51798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51798 -330.52339 -330.52339 -9.8646233 38.59712 -41.256553 -26.934437 -330.52339 0 51800 -330.52339 -330.52339 -3.0357164 -2.6899077 -5.8863885 -0.53085314 -330.52339 0 51900 -330.5234 -330.5234 -0.3436557 -0.97998143 -1.5094867 1.458501 -330.5234 0 52000 -330.5234 -330.5234 0.0065511931 -0.18690088 0.46491957 -0.25836511 -330.5234 0 52100 -330.5234 -330.5234 0.18806327 0.26505478 0.038256991 0.26087803 -330.5234 0 52200 -330.5234 -330.5234 -0.00092187435 0.016186048 -0.025360106 0.0064084355 -330.5234 0 52300 -330.5234 -330.5234 -0.00021254918 -7.5648412e-05 -0.00020050567 -0.00036149346 -330.5234 0 52400 -330.5234 -330.5234 -6.677483e-05 -2.7754914e-05 0.00010444065 -0.00027701023 -330.5234 0 52500 -330.5234 -330.5234 -4.7000605e-07 1.2253176e-06 -1.768141e-06 -8.6719477e-07 -330.5234 0 52589 -330.5234 -330.5234 -2.2384105e-08 -2.803048e-08 -1.2900334e-08 -2.62215e-08 -330.5234 0 Loop time of 0.717685 on 1 procs for 791 steps with 116 atoms 88.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.523390608 -330.523400358 -330.523400358 Force two-norm initial, final = 0.077893 5.01805e-11 Force max component initial, final = 0.0510623 3.46902e-11 Final line search alpha, max atom move = 1 3.46902e-11 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60999 | 0.60999 | 0.60999 | 0.0 | 84.99 Neigh | 0.0013368 | 0.0013368 | 0.0013368 | 0.0 | 0.19 Comm | 0.030715 | 0.030715 | 0.030715 | 0.0 | 4.28 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00085306 | 0.00085306 | 0.00085306 | 0.0 | 0.12 Other | | 0.07463 | | | 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: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 52589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52589 -330.52557 -330.52557 -8.410963 38.993328 -41.377228 -22.84899 -330.52557 0 52600 -330.52558 -330.52558 -3.9555435 3.4091529 -6.133415 -9.1423685 -330.52558 0 52700 -330.52558 -330.52558 0.011854139 -0.14989328 0.0045822312 0.18087347 -330.52558 0 52800 -330.52558 -330.52558 -0.0095495807 0.14403583 -0.012209907 -0.16047466 -330.52558 0 52900 -330.52558 -330.52558 0.019289719 0.048221859 0.0012267229 0.0084205761 -330.52558 0 53000 -330.52558 -330.52558 0.00073218845 0.0092112801 -0.0030249118 -0.0039898029 -330.52558 0 53100 -330.52558 -330.52558 6.8796329e-08 1.2861176e-07 4.4434449e-08 3.3342779e-08 -330.52558 0 53181 -330.52558 -330.52558 -2.8395918e-08 -1.7515986e-08 -4.9662579e-08 -1.8009189e-08 -330.52558 0 Loop time of 0.458958 on 1 procs for 592 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.525569857 -330.525578103 -330.525578103 Force two-norm initial, final = 0.0761788 6.8998e-11 Force max component initial, final = 0.0512111 6.14681e-11 Final line search alpha, max atom move = 1 6.14681e-11 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39798 | 0.39798 | 0.39798 | 0.0 | 86.71 Neigh | 0.0023823 | 0.0023823 | 0.0023823 | 0.0 | 0.52 Comm | 0.013395 | 0.013395 | 0.013395 | 0.0 | 2.92 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00061178 | 0.00061178 | 0.00061178 | 0.0 | 0.13 Other | | 0.04448 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 53181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53181 -330.52729 -330.52729 -6.5537717 39.391111 -41.188369 -17.864057 -330.52729 0 53200 -330.5273 -330.5273 1.0519131 0.91679688 1.0844412 1.1545013 -330.5273 0 53300 -330.5273 -330.5273 -0.060720121 -0.06274111 -0.029934389 -0.089484863 -330.5273 0 53400 -330.5273 -330.5273 -0.0052630175 0.0079471155 -0.027771429 0.0040352607 -330.5273 0 53500 -330.5273 -330.5273 -8.9567594e-05 -0.00072745161 -1.6756336e-05 0.00047550517 -330.5273 0 53600 -330.5273 -330.5273 8.0374056e-07 4.8794278e-06 -3.6037979e-06 1.1355918e-06 -330.5273 0 53698 -330.5273 -330.5273 -8.9744703e-10 7.5238133e-09 -4.5798709e-09 -5.6362835e-09 -330.5273 0 Loop time of 0.469585 on 1 procs for 517 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 = -330.527291774 -330.527298306 -330.527298306 Force two-norm initial, final = 0.0741576 1.33555e-11 Force max component initial, final = 0.0509769 9.31126e-12 Final line search alpha, max atom move = 1 9.31126e-12 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41928 | 0.41928 | 0.41928 | 0.0 | 89.29 Neigh | 0.00067186 | 0.00067186 | 0.00067186 | 0.0 | 0.14 Comm | 0.011415 | 0.011415 | 0.011415 | 0.0 | 2.43 Output | 9.0361e-05 | 9.0361e-05 | 9.0361e-05 | 0.0 | 0.02 Modify | 0.00050664 | 0.00050664 | 0.00050664 | 0.0 | 0.11 Other | | 0.03762 | | | 8.01 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: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 53698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53698 -330.52853 -330.52853 -4.6776225 39.707583 -40.976693 -12.763758 -330.52853 0 53700 -330.52853 -330.52853 -1.7224866 -0.81123585 -3.8065105 -0.54971345 -330.52853 0 53800 -330.52853 -330.52853 0.016107794 0.11838947 -0.1141879 0.044121806 -330.52853 0 53900 -330.52853 -330.52853 0.20179551 0.21069702 0.14723888 0.24745062 -330.52853 0 54000 -330.52853 -330.52853 0.018923801 -0.014208942 0.035001782 0.035978562 -330.52853 0 54100 -330.52853 -330.52853 -0.00034404845 -0.008625247 -0.0020881568 0.0096812584 -330.52853 0 54200 -330.52853 -330.52853 -3.1988511e-06 -3.5057636e-06 -2.8289268e-06 -3.2618629e-06 -330.52853 0 54300 -330.52853 -330.52853 -5.5377842e-09 4.4731756e-08 -4.158736e-08 -1.9757749e-08 -330.52853 0 54341 -330.52853 -330.52853 -5.2820861e-09 -5.3313163e-09 -5.4084513e-09 -5.1064907e-09 -330.52853 0 Loop time of 0.604284 on 1 procs for 643 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 = -330.528527486 -330.528532738 -330.528532738 Force two-norm initial, final = 0.0725206 1.30835e-11 Force max component initial, final = 0.0507146 6.69407e-12 Final line search alpha, max atom move = 1 6.69407e-12 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49524 | 0.49524 | 0.49524 | 0.0 | 81.95 Neigh | 0.00088286 | 0.00088286 | 0.00088286 | 0.0 | 0.15 Comm | 0.046304 | 0.046304 | 0.046304 | 0.0 | 7.66 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00060606 | 0.00060606 | 0.00060606 | 0.0 | 0.10 Other | | 0.06113 | | | 10.12 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: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 54341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54341 -330.52925 -330.52925 -2.7193711 39.951567 -40.686956 -7.422725 -330.52925 0 54400 -330.52925 -330.52925 0.059162389 0.14577422 0.012031804 0.019681148 -330.52925 0 54500 -330.52925 -330.52925 0.22110598 0.1246364 -0.018947704 0.55762924 -330.52925 0 54600 -330.52925 -330.52925 0.022214945 0.015375385 -0.0054885348 0.056757984 -330.52925 0 54700 -330.52925 -330.52925 -0.052315031 -0.013382658 -0.038447706 -0.10511473 -330.52925 0 54800 -330.52925 -330.52925 -0.00019947386 -0.00086697158 0.00054647885 -0.00027792883 -330.52925 0 54900 -330.52925 -330.52925 -3.3027675e-05 -3.633701e-05 -3.6967874e-05 -2.5778141e-05 -330.52925 0 54985 -330.52925 -330.52925 5.1478615e-09 -2.6115548e-08 1.359391e-08 2.7965222e-08 -330.52925 0 Loop time of 0.510514 on 1 procs for 644 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.52925006 -330.529254438 -330.529254438 Force two-norm initial, final = 0.071268 1.72354e-10 Force max component initial, final = 0.0503558 4.18895e-11 Final line search alpha, max atom move = 1 4.18895e-11 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44289 | 0.44289 | 0.44289 | 0.0 | 86.75 Neigh | 0.0018737 | 0.0018737 | 0.0018737 | 0.0 | 0.37 Comm | 0.014946 | 0.014946 | 0.014946 | 0.0 | 2.93 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00065804 | 0.00065804 | 0.00065804 | 0.0 | 0.13 Other | | 0.05003 | | | 9.80 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: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 54985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54985 -330.52943 -330.52943 -0.68747402 40.118912 -40.319833 -1.8615004 -330.52943 0 55000 -330.52944 -330.52944 -0.087047018 -0.29647485 0.056525804 -0.021192011 -330.52944 0 55097 -330.52944 -330.52944 0.024109355 0.018747533 0.012113117 0.041467414 -330.52944 0 Loop time of 0.128975 on 1 procs for 112 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 = -330.529434153 -330.529438134 -330.529438134 Force two-norm initial, final = 0.0705076 7.3046e-05 Force max component initial, final = 0.0499013 5.13216e-05 Final line search alpha, max atom move = 1 5.13216e-05 Iterations, force evaluations = 112 224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10491 | 0.10491 | 0.10491 | 0.0 | 81.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0028944 | 0.0028944 | 0.0028944 | 0.0 | 2.24 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.03 Modify | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.11 Other | | 0.02099 | | | 16.27 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: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 Neighbor 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 : 55097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55097 -330.52917 -330.52917 0.84038912 -37.987251 38.11536 2.3930588 -330.52917 0 55100 -330.52917 -330.52917 -0.040885444 -2.162631 1.3264065 0.71356823 -330.52917 0 55200 -330.52917 -330.52917 -0.17051533 -0.084470351 -0.16826618 -0.25880946 -330.52917 0 55300 -330.52917 -330.52917 0.080862374 0.22044415 0.20682437 -0.1846814 -330.52917 0 55400 -330.52917 -330.52917 0.064540413 0.072068349 0.093819054 0.027733836 -330.52917 0 55500 -330.52917 -330.52917 0.00013410407 -0.0023335329 -0.00050727809 0.0032431232 -330.52917 0 55600 -330.52917 -330.52917 7.759438e-08 4.5528186e-08 5.1900163e-07 -3.3174667e-07 -330.52917 0 55684 -330.52917 -330.52917 -2.6830735e-08 9.6264638e-08 3.8861937e-08 -2.1561878e-07 -330.52917 0 Loop time of 0.593222 on 1 procs for 587 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 = -330.529168071 -330.529171343 -330.529171343 Force two-norm initial, final = 0.0667275 3.0289e-10 Force max component initial, final = 0.0471729 2.66857e-10 Final line search alpha, max atom move = 1 2.66857e-10 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51432 | 0.51432 | 0.51432 | 0.0 | 86.70 Neigh | 0.00067091 | 0.00067091 | 0.00067091 | 0.0 | 0.11 Comm | 0.013107 | 0.013107 | 0.013107 | 0.0 | 2.21 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00060129 | 0.00060129 | 0.00060129 | 0.0 | 0.10 Other | | 0.06439 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 55684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55684 -330.52837 -330.52837 2.298898 -38.213201 38.367619 6.742276 -330.52837 0 55700 -330.52838 -330.52838 1.7062591 1.5380214 1.1413064 2.4394495 -330.52838 0 55800 -330.52838 -330.52838 0.25023409 0.12766434 0.49558141 0.12745653 -330.52838 0 55900 -330.52838 -330.52838 0.033621086 0.068594952 0.19753767 -0.16526937 -330.52838 0 56000 -330.52838 -330.52838 0.1147799 0.071729882 0.19908956 0.07352027 -330.52838 0 56100 -330.52838 -330.52838 2.9799084e-05 0.0027158555 0.001656757 -0.0042832153 -330.52838 0 56105 -330.52838 -330.52838 -0.0051091418 -0.0071137787 -0.0062978948 -0.001915752 -330.52838 0 Loop time of 0.614259 on 1 procs for 421 steps with 116 atoms 55.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.528373555 -330.528377213 -330.528377213 Force two-norm initial, final = 0.0676254 1.20656e-05 Force max component initial, final = 0.0474852 8.80477e-06 Final line search alpha, max atom move = 1 8.80477e-06 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5557 | 0.5557 | 0.5557 | 0.0 | 90.47 Neigh | 0.0019097 | 0.0019097 | 0.0019097 | 0.0 | 0.31 Comm | 0.010002 | 0.010002 | 0.010002 | 0.0 | 1.63 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00044036 | 0.00044036 | 0.00044036 | 0.0 | 0.07 Other | | 0.04607 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 56105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56105 -330.52708 -330.52708 3.7145474 -38.354141 38.556585 10.941198 -330.52708 0 56200 -330.52708 -330.52708 -0.014836612 -0.041672843 -0.0055539269 0.0027169329 -330.52708 0 56300 -330.52708 -330.52708 -0.019972399 0.0073009454 -0.022928136 -0.044290005 -330.52708 0 56400 -330.52708 -330.52708 -0.0034648977 -0.0049788408 0.0022979308 -0.0077137833 -330.52708 0 56500 -330.52708 -330.52708 -0.00031665948 -0.00040331047 -0.00034617067 -0.00020049731 -330.52708 0 56600 -330.52708 -330.52708 -1.3340168e-07 -1.0135931e-05 -9.1064483e-06 1.8842174e-05 -330.52708 0 56700 -330.52708 -330.52708 -1.3031109e-07 -1.3991303e-07 -6.8718264e-08 -1.8230196e-07 -330.52708 0 56743 -330.52708 -330.52708 2.6300441e-10 1.810137e-09 2.363502e-09 -3.3846257e-09 -330.52708 0 Loop time of 0.52234 on 1 procs for 638 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 = -330.527075027 -330.527079427 -330.527079427 Force two-norm initial, final = 0.0688004 1.66078e-11 Force max component initial, final = 0.0477192 4.18892e-12 Final line search alpha, max atom move = 1 4.18892e-12 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45425 | 0.45425 | 0.45425 | 0.0 | 86.96 Neigh | 0.0018373 | 0.0018373 | 0.0018373 | 0.0 | 0.35 Comm | 0.015077 | 0.015077 | 0.015077 | 0.0 | 2.89 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00066686 | 0.00066686 | 0.00066686 | 0.0 | 0.13 Other | | 0.0504 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 56743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56743 -330.5253 -330.5253 5.0728548 -38.409483 38.688245 14.939802 -330.5253 0 56800 -330.5253 -330.5253 0.11970232 0.34093796 -1.1656962 1.1838652 -330.5253 0 56900 -330.5253 -330.5253 -0.17690465 -0.21040031 -0.13431978 -0.18599388 -330.5253 0 57000 -330.5253 -330.5253 -0.0072822875 -0.0085960658 -0.0034558965 -0.0097949001 -330.5253 0 57100 -330.5253 -330.5253 1.9260496e-05 -0.001709048 0.0016283832 0.00013844636 -330.5253 0 57200 -330.5253 -330.5253 -7.9096519e-09 -1.0893166e-07 -4.0609542e-08 1.2581225e-07 -330.5253 0 57242 -330.5253 -330.5253 -1.7227934e-08 -1.0530595e-08 -2.1240968e-08 -1.991224e-08 -330.5253 0 Loop time of 0.866691 on 1 procs for 499 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 = -330.525297547 -330.525302978 -330.525302978 Force two-norm initial, final = 0.0701793 4.61597e-11 Force max component initial, final = 0.0478823 2.62876e-11 Final line search alpha, max atom move = 1 2.62876e-11 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74135 | 0.74135 | 0.74135 | 0.0 | 85.54 Neigh | 0.00066113 | 0.00066113 | 0.00066113 | 0.0 | 0.08 Comm | 0.012426 | 0.012426 | 0.012426 | 0.0 | 1.43 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00054932 | 0.00054932 | 0.00054932 | 0.0 | 0.06 Other | | 0.1116 | | | 12.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 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 -330.52307 -330.52307 6.3534723 -38.402641 38.743269 18.71979 -330.52307 0 57300 -330.52307 -330.52307 0.26911231 0.10229047 0.48349705 0.22154941 -330.52307 0 57400 -330.52307 -330.52307 0.059466971 0.053150118 0.10595208 0.019298712 -330.52307 0 57500 -330.52307 -330.52307 0.12756105 0.21998336 0.014038371 0.1486614 -330.52307 0 57600 -330.52307 -330.52307 0.011189251 0.0098571106 0.01650897 0.0072016715 -330.52307 0 57700 -330.52307 -330.52307 -0.0002756872 -0.00023431968 -8.2249332e-05 -0.00051049259 -330.52307 0 57756 -330.52307 -330.52307 -0.0016737842 -0.0012572212 -0.0017958144 -0.0019683172 -330.52307 0 Loop time of 0.668728 on 1 procs for 514 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 = -330.523067252 -330.523073952 -330.523073952 Force two-norm initial, final = 0.07169 3.65962e-06 Force max component initial, final = 0.0479506 2.43606e-06 Final line search alpha, max atom move = 1 2.43606e-06 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56942 | 0.56942 | 0.56942 | 0.0 | 85.15 Neigh | 0.00070167 | 0.00070167 | 0.00070167 | 0.0 | 0.10 Comm | 0.011265 | 0.011265 | 0.011265 | 0.0 | 1.68 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.01 Modify | 0.0018928 | 0.0018928 | 0.0018928 | 0.0 | 0.28 Other | | 0.08534 | | | 12.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 57756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57756 -330.52041 -330.52041 7.5571965 -38.329704 38.727467 22.273827 -330.52041 0 57800 -330.52042 -330.52042 -0.01031981 -0.93464048 -0.05193949 0.95562054 -330.52042 0 57900 -330.52042 -330.52042 -0.027118584 -0.01621193 -0.0078722803 -0.057271542 -330.52042 0 58000 -330.52042 -330.52042 -0.020413169 0.010202328 0.0072529636 -0.0786948 -330.52042 0 58100 -330.52042 -330.52042 -0.099875735 -0.15349525 -0.040650552 -0.10548141 -330.52042 0 58200 -330.52042 -330.52042 -7.2247544e-06 -1.0676227e-05 -1.0504391e-05 -4.9364517e-07 -330.52042 0 58282 -330.52042 -330.52042 -3.7518066e-09 -7.1617032e-08 1.1650721e-09 5.919654e-08 -330.52042 0 Loop time of 0.622326 on 1 procs for 526 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 = -330.52041115 -330.520419299 -330.520419299 Force two-norm initial, final = 0.0732663 1.33395e-10 Force max component initial, final = 0.0479314 8.86432e-11 Final line search alpha, max atom move = 1 8.86432e-11 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51667 | 0.51667 | 0.51667 | 0.0 | 83.02 Neigh | 0.0036683 | 0.0036683 | 0.0036683 | 0.0 | 0.59 Comm | 0.025207 | 0.025207 | 0.025207 | 0.0 | 4.05 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00053072 | 0.00053072 | 0.00053072 | 0.0 | 0.09 Other | | 0.07615 | | | 12.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 58282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58282 -330.51736 -330.51736 8.7493964 -38.178894 38.696848 25.730235 -330.51736 0 58300 -330.51737 -330.51737 -0.67398241 -0.93778389 -1.8787855 0.79462213 -330.51737 0 58400 -330.51737 -330.51737 -0.44804244 0.052832968 -0.99785178 -0.39910851 -330.51737 0 58500 -330.51737 -330.51737 -0.12227868 0.12110903 -0.2030095 -0.28493558 -330.51737 0 58600 -330.51737 -330.51737 -0.10702079 -0.051586984 0.022298672 -0.29177406 -330.51737 0 58700 -330.51737 -330.51737 -0.0054425643 -0.026207321 0.037634579 -0.027754951 -330.51737 0 58726 -330.51737 -330.51737 -0.0040527522 -0.0052754491 -0.0035188526 -0.003363955 -330.51737 0 Loop time of 0.331371 on 1 procs for 444 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.517356702 -330.517366528 -330.517366528 Force two-norm initial, final = 0.0749605 9.54286e-06 Force max component initial, final = 0.0478938 6.52969e-06 Final line search alpha, max atom move = 1 6.52969e-06 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28808 | 0.28808 | 0.28808 | 0.0 | 86.93 Neigh | 0.0015631 | 0.0015631 | 0.0015631 | 0.0 | 0.47 Comm | 0.0096147 | 0.0096147 | 0.0096147 | 0.0 | 2.90 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.03 Modify | 0.00041676 | 0.00041676 | 0.00041676 | 0.0 | 0.13 Other | | 0.03161 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 58726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58726 -330.51393 -330.51393 9.4995412 -38.032847 38.319124 28.212347 -330.51393 0 58800 -330.51394 -330.51394 0.0095989353 0.0084544072 0.028492822 -0.0081504233 -330.51394 0 58900 -330.51394 -330.51394 -2.6485004e-05 0.00039612206 0.00092684505 -0.0014024221 -330.51394 0 59000 -330.51394 -330.51394 -3.299998e-06 -1.8697155e-05 1.4283797e-05 -5.4866363e-06 -330.51394 0 59100 -330.51394 -330.51394 -7.6114127e-06 -7.9347372e-06 -7.430364e-06 -7.469137e-06 -330.51394 0 59190 -330.51394 -330.51394 2.7597672e-08 3.1812709e-08 1.8848538e-08 3.213177e-08 -330.51394 0 Loop time of 0.474362 on 1 procs for 464 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 = -330.513932536 -330.513943658 -330.513943658 Force two-norm initial, final = 0.075999 6.19553e-11 Force max component initial, final = 0.0474267 3.97682e-11 Final line search alpha, max atom move = 1 3.97682e-11 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42636 | 0.42636 | 0.42636 | 0.0 | 89.88 Neigh | 0.0035739 | 0.0035739 | 0.0035739 | 0.0 | 0.75 Comm | 0.010287 | 0.010287 | 0.010287 | 0.0 | 2.17 Output | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.02 Modify | 0.00045586 | 0.00045586 | 0.00045586 | 0.0 | 0.10 Other | | 0.0336 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 59190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59190 -330.51017 -330.51017 10.209841 -37.808076 37.911615 30.525983 -330.51017 0 59200 -330.51018 -330.51018 -2.2860274 -5.0526231 -3.5702443 1.7647853 -330.51018 0 59300 -330.51018 -330.51018 -0.10462471 -0.0614072 -0.11328411 -0.13918283 -330.51018 0 59400 -330.51018 -330.51018 -0.15826754 -0.15684102 -0.2056136 -0.11234801 -330.51018 0 59500 -330.51018 -330.51018 -0.16521195 -0.12126557 -0.19431069 -0.18005958 -330.51018 0 59600 -330.51018 -330.51018 0.011918123 0.01341461 0.013148888 0.0091908707 -330.51018 0 59700 -330.51018 -330.51018 -2.4344425e-05 0.00018633633 -3.3040581e-05 -0.00022632903 -330.51018 0 59800 -330.51018 -330.51018 -5.2931538e-05 -1.4309879e-05 -6.3107559e-05 -8.1377175e-05 -330.51018 0 59900 -330.51018 -330.51018 -3.8789007e-07 -1.5130856e-06 -5.0939757e-07 8.5881294e-07 -330.51018 0 59925 -330.51018 -330.51018 1.3592357e-08 1.871523e-08 -7.6161844e-09 2.9678027e-08 -330.51018 0 Loop time of 0.758523 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 = -330.510167642 -330.51017987 -330.51017987 Force two-norm initial, final = 0.0769686 1.12744e-10 Force max component initial, final = 0.0469228 3.67316e-11 Final line search alpha, max atom move = 1 3.67316e-11 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65008 | 0.65008 | 0.65008 | 0.0 | 85.70 Neigh | 0.002305 | 0.002305 | 0.002305 | 0.0 | 0.30 Comm | 0.026 | 0.026 | 0.026 | 0.0 | 3.43 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00080419 | 0.00080419 | 0.00080419 | 0.0 | 0.11 Other | | 0.07919 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 59925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59925 -330.50609 -330.50609 12.588796 -37.26253 38.805325 36.223595 -330.50609 0 60000 -330.5061 -330.5061 0.61767327 0.569841 0.67931948 0.60385933 -330.5061 0 60100 -330.5061 -330.5061 -0.074666447 -0.052633109 -0.18558098 0.014214747 -330.5061 0 60200 -330.5061 -330.5061 -0.0060955372 0.0073569617 -0.0075259087 -0.018117665 -330.5061 0 60300 -330.5061 -330.5061 0.0017365395 0.0022590066 0.0012315447 0.0017190672 -330.5061 0 60400 -330.5061 -330.5061 5.3467745e-08 -1.0649496e-05 9.8523306e-06 9.5756904e-07 -330.5061 0 60460 -330.5061 -330.5061 9.1090462e-07 1.1472509e-06 8.3083595e-07 7.5462696e-07 -330.5061 0 Loop time of 0.530659 on 1 procs for 535 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 = -330.506087544 -330.506103335 -330.506103335 Force two-norm initial, final = 0.0812226 1.99012e-09 Force max component initial, final = 0.0480294 1.42005e-09 Final line search alpha, max atom move = 1 1.42005e-09 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45393 | 0.45393 | 0.45393 | 0.0 | 85.54 Neigh | 0.0029716 | 0.0029716 | 0.0029716 | 0.0 | 0.56 Comm | 0.027638 | 0.027638 | 0.027638 | 0.0 | 5.21 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00057888 | 0.00057888 | 0.00057888 | 0.0 | 0.11 Other | | 0.04545 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14809 ave 14809 max 14809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14809 Ave neighs/atom = 127.664 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 : 60460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60460 -330.50172 -330.50172 14.956853 -36.675651 39.695349 41.850861 -330.50172 0 60500 -330.50174 -330.50174 -4.8759126 -2.8600554 -5.9785213 -5.7891611 -330.50174 0 60600 -330.50174 -330.50174 0.30878774 0.15931267 0.29667846 0.4703721 -330.50174 0 60700 -330.50174 -330.50174 0.011345081 0.032170147 -0.015757324 0.01762242 -330.50174 0 60800 -330.50174 -330.50174 0.0039669242 0.0022066554 0.0039003808 0.0057937364 -330.50174 0 60900 -330.50174 -330.50174 3.832353e-07 4.0493322e-07 3.7308159e-07 3.716911e-07 -330.50174 0 61000 -330.50174 -330.50174 -1.1100839e-07 -7.1326626e-08 -1.3277418e-07 -1.2892437e-07 -330.50174 0 61095 -330.50174 -330.50174 5.5505779e-09 9.2006245e-09 3.0921155e-09 4.3589937e-09 -330.50174 0 Loop time of 0.645007 on 1 procs for 635 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 = -330.501718664 -330.501738926 -330.501738926 Force two-norm initial, final = 0.0858505 1.73294e-11 Force max component initial, final = 0.0517995 1.13886e-11 Final line search alpha, max atom move = 1 1.13886e-11 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53688 | 0.53688 | 0.53688 | 0.0 | 83.24 Neigh | 0.0042353 | 0.0042353 | 0.0042353 | 0.0 | 0.66 Comm | 0.015759 | 0.015759 | 0.015759 | 0.0 | 2.44 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.02 Modify | 0.00065112 | 0.00065112 | 0.00065112 | 0.0 | 0.10 Other | | 0.08735 | | | 13.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14809 ave 14809 max 14809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14809 Ave neighs/atom = 127.664 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 : 61095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61095 -330.49709 -330.49709 14.698995 -36.409394 38.543747 41.962631 -330.49709 0 61100 -330.4971 -330.4971 -10.573472 -51.791897 -22.968543 43.040024 -330.4971 0 61200 -330.49711 -330.49711 0.44260047 0.21921227 0.83823291 0.27035624 -330.49711 0 61300 -330.49711 -330.49711 0.075312293 0.073335586 0.055590917 0.097010375 -330.49711 0 61400 -330.49711 -330.49711 0.084422773 0.21094965 -0.035363183 0.077681852 -330.49711 0 61500 -330.49711 -330.49711 0.0003973154 -0.0008502857 0.0021752226 -0.00013299073 -330.49711 0 61600 -330.49711 -330.49711 0.00031590839 0.00027817472 0.00033281053 0.00033673992 -330.49711 0 61700 -330.49711 -330.49711 2.4739899e-07 -4.8847259e-06 5.0917165e-06 5.3520643e-07 -330.49711 0 61800 -330.49711 -330.49711 -6.5912616e-08 -6.7460333e-08 -6.0033926e-08 -7.024359e-08 -330.49711 0 61845 -330.49711 -330.49711 -6.0468682e-11 2.2126279e-09 -5.4692586e-11 -2.3393414e-09 -330.49711 0 Loop time of 0.605257 on 1 procs for 750 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 = -330.497091946 -330.497113371 -330.497113371 Force two-norm initial, final = 0.0849422 4.38856e-12 Force max component initial, final = 0.0519386 2.89543e-12 Final line search alpha, max atom move = 1 2.89543e-12 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52419 | 0.52419 | 0.52419 | 0.0 | 86.61 Neigh | 0.0032825 | 0.0032825 | 0.0032825 | 0.0 | 0.54 Comm | 0.017671 | 0.017671 | 0.017671 | 0.0 | 2.92 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00078535 | 0.00078535 | 0.00078535 | 0.0 | 0.13 Other | | 0.05919 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3429 ave 3429 max 3429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14809 ave 14809 max 14809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14809 Ave neighs/atom = 127.664 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 : 61845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61845 -330.49224 -330.49224 13.888828 -36.105813 36.963872 40.808425 -330.49224 0 61900 -330.49226 -330.49226 -0.67307078 0.0064144858 -0.27112409 -1.7545028 -330.49226 0 62000 -330.49226 -330.49226 -0.40421399 -1.0851875 -0.3735948 0.24614032 -330.49226 0 62100 -330.49226 -330.49226 -0.056602494 -0.13706674 -0.016983286 -0.015757458 -330.49226 0 62200 -330.49226 -330.49226 0.00065310459 0.0079284865 -0.005808292 -0.00016088073 -330.49226 0 62300 -330.49226 -330.49226 1.0780721e-05 -0.00016080248 0.00013319883 5.9945807e-05 -330.49226 0 62400 -330.49226 -330.49226 3.0915481e-06 -1.9940436e-06 6.6050476e-06 4.6636402e-06 -330.49226 0 62500 -330.49226 -330.49226 9.4951047e-08 4.5551902e-09 9.1224747e-08 1.890732e-07 -330.49226 0 62533 -330.49226 -330.49226 -1.4529145e-08 -5.1405524e-08 1.5371483e-08 -7.5533931e-09 -330.49226 0 Loop time of 0.921063 on 1 procs for 688 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 = -330.492236402 -330.492256275 -330.492256275 Force two-norm initial, final = 0.0826392 7.14467e-11 Force max component initial, final = 0.0505107 6.36318e-11 Final line search alpha, max atom move = 1 6.36318e-11 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78051 | 0.78051 | 0.78051 | 0.0 | 84.74 Neigh | 0.0044985 | 0.0044985 | 0.0044985 | 0.0 | 0.49 Comm | 0.035361 | 0.035361 | 0.035361 | 0.0 | 3.84 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.01 Modify | 0.00066733 | 0.00066733 | 0.00066733 | 0.0 | 0.07 Other | | 0.0999 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14809 ave 14809 max 14809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14809 Ave neighs/atom = 127.664 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 : 62533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62533 -330.48717 -330.48717 14.364438 -35.538345 36.401924 42.229734 -330.48717 0 62600 -330.48719 -330.48719 0.32638149 1.2069325 -0.057508841 -0.17027915 -330.48719 0 62700 -330.4872 -330.4872 0.11722575 -0.45022416 0.33849759 0.46340381 -330.4872 0 62800 -330.4872 -330.4872 0.016083435 -0.0026388378 -0.11716858 0.16805772 -330.4872 0 62900 -330.4872 -330.4872 0.0008868386 -0.023833045 -0.014257725 0.040751285 -330.4872 0 62951 -330.4872 -330.4872 2.1077118e-05 -0.00041806701 0.00045987408 2.1424288e-05 -330.4872 0 Loop time of 0.382839 on 1 procs for 418 steps with 116 atoms 89.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.487174672 -330.487195324 -330.487195324 Force two-norm initial, final = 0.083084 9.85905e-07 Force max component initial, final = 0.0522707 5.69206e-07 Final line search alpha, max atom move = 1 5.69206e-07 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33264 | 0.33264 | 0.33264 | 0.0 | 86.89 Neigh | 0.0063941 | 0.0063941 | 0.0063941 | 0.0 | 1.67 Comm | 0.01021 | 0.01021 | 0.01021 | 0.0 | 2.67 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00039721 | 0.00039721 | 0.00039721 | 0.0 | 0.10 Other | | 0.03312 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14809 ave 14809 max 14809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14809 Ave neighs/atom = 127.664 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 : 62951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62951 -330.48193 -330.48193 14.876904 -34.948021 35.887249 43.691485 -330.48193 0 63000 -330.48196 -330.48196 0.89019109 -1.1201813 1.2236376 2.567117 -330.48196 0 63100 -330.48196 -330.48196 0.22594903 0.3484902 0.059495297 0.2698616 -330.48196 0 63200 -330.48196 -330.48196 0.070331626 0.021865682 0.13470568 0.054423518 -330.48196 0 63300 -330.48196 -330.48196 0.07853996 -0.0019749307 0.14584632 0.091748495 -330.48196 0 63400 -330.48196 -330.48196 -0.00041327072 0.0030321842 -0.0021873345 -0.0020846618 -330.48196 0 63500 -330.48196 -330.48196 -1.1403697e-05 8.1797028e-05 -7.9367754e-05 -3.6640364e-05 -330.48196 0 63600 -330.48196 -330.48196 -2.2828886e-08 1.0414151e-07 -9.829531e-08 -7.433286e-08 -330.48196 0 63674 -330.48196 -330.48196 -3.5659764e-09 -8.228859e-09 -8.5091043e-09 6.040034e-09 -330.48196 0 Loop time of 0.567917 on 1 procs for 723 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.48193476 -330.481956995 -330.481956995 Force two-norm initial, final = 0.0836269 3.24501e-11 Force max component initial, final = 0.0540808 1.05323e-11 Final line search alpha, max atom move = 1 1.05323e-11 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49023 | 0.49023 | 0.49023 | 0.0 | 86.32 Neigh | 0.0057249 | 0.0057249 | 0.0057249 | 0.0 | 1.01 Comm | 0.016503 | 0.016503 | 0.016503 | 0.0 | 2.91 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.00073218 | 0.00073218 | 0.00073218 | 0.0 | 0.13 Other | | 0.05461 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3422 ave 3422 max 3422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14809 ave 14809 max 14809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14809 Ave neighs/atom = 127.664 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 : 63674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63674 -330.47654 -330.47654 14.838586 -34.410168 34.96054 43.965386 -330.47654 0 63700 -330.47657 -330.47657 -8.8436767 -9.8021267 -6.527459 -10.201445 -330.47657 0 63800 -330.47657 -330.47657 -0.52913888 -1.2668661 -0.23893974 -0.081610776 -330.47657 0 63900 -330.47657 -330.47657 -0.36438344 -0.6735864 -0.0020204194 -0.41754349 -330.47657 0 64000 -330.47657 -330.47657 -0.1331602 -0.18106635 -0.0064502517 -0.21196401 -330.47657 0 64087 -330.47657 -330.47657 -0.00026540431 -0.0013015022 0.0013961607 -0.00089087148 -330.47657 0 Loop time of 0.508352 on 1 procs for 413 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 = -330.47654386 -330.476566323 -330.476566323 Force two-norm initial, final = 0.0828599 6.29055e-06 Force max component initial, final = 0.0544206 1.72815e-06 Final line search alpha, max atom move = 1 1.72815e-06 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44307 | 0.44307 | 0.44307 | 0.0 | 87.16 Neigh | 0.0019634 | 0.0019634 | 0.0019634 | 0.0 | 0.39 Comm | 0.0098197 | 0.0098197 | 0.0098197 | 0.0 | 1.93 Output | 6.7711e-05 | 6.7711e-05 | 6.7711e-05 | 0.0 | 0.01 Modify | 0.00040269 | 0.00040269 | 0.00040269 | 0.0 | 0.08 Other | | 0.05303 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14809 ave 14809 max 14809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14809 Ave neighs/atom = 127.664 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 : 64087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64087 -330.47103 -330.47103 14.072689 -33.887992 33.47767 42.628388 -330.47103 0 64100 -330.47105 -330.47105 -0.72193556 -1.6195739 -0.50872876 -0.037504021 -330.47105 0 64200 -330.47105 -330.47105 -0.25618024 -0.28994908 -0.29971606 -0.17887559 -330.47105 0 64300 -330.47105 -330.47105 -0.0068718955 0.0078364431 -0.027837878 -0.00061425115 -330.47105 0 64400 -330.47105 -330.47105 -0.006803249 -0.00094414821 -0.014594408 -0.0048711908 -330.47105 0 64451 -330.47105 -330.47105 7.280303e-06 -0.00015414673 0.00019103537 -1.504773e-05 -330.47105 0 Loop time of 0.279319 on 1 procs for 364 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.471027961 -330.47104932 -330.47104932 Force two-norm initial, final = 0.0804125 1.0201e-06 Force max component initial, final = 0.0527665 2.46212e-07 Final line search alpha, max atom move = 1 2.46212e-07 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23902 | 0.23902 | 0.23902 | 0.0 | 85.57 Neigh | 0.0056422 | 0.0056422 | 0.0056422 | 0.0 | 2.02 Comm | 0.0082231 | 0.0082231 | 0.0082231 | 0.0 | 2.94 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.02 Modify | 0.00031877 | 0.00031877 | 0.00031877 | 0.0 | 0.11 Other | | 0.02605 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14813 ave 14813 max 14813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14813 Ave neighs/atom = 127.698 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 : 64451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64451 -330.46541 -330.46541 13.803649 -33.210682 32.393082 42.228548 -330.46541 0 64500 -330.46543 -330.46543 -1.1423667 -0.13199488 -1.7965933 -1.498512 -330.46543 0 64600 -330.46543 -330.46543 -0.085772614 -0.058407336 -0.066702199 -0.13220831 -330.46543 0 64700 -330.46543 -330.46543 -0.059380982 0.071635884 -0.13807988 -0.11169895 -330.46543 0 64761 -330.46543 -330.46543 0.014252118 0.003374844 0.0098931284 0.029488382 -330.46543 0 Loop time of 0.288476 on 1 procs for 310 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 = -330.465411214 -330.465432006 -330.465432006 Force two-norm initial, final = 0.0789715 4.17427e-05 Force max component initial, final = 0.0522723 3.65012e-05 Final line search alpha, max atom move = 1 3.65012e-05 Iterations, force evaluations = 310 620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24353 | 0.24353 | 0.24353 | 0.0 | 84.42 Neigh | 0.0053065 | 0.0053065 | 0.0053065 | 0.0 | 1.84 Comm | 0.0073605 | 0.0073605 | 0.0073605 | 0.0 | 2.55 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.02 Modify | 0.00030422 | 0.00030422 | 0.00030422 | 0.0 | 0.11 Other | | 0.03192 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14813 ave 14813 max 14813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14813 Ave neighs/atom = 127.698 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 : 64761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64761 -330.45972 -330.45972 15.056574 -32.279399 32.515393 44.933727 -330.45972 0 64800 -330.45974 -330.45974 0.59988525 0.071995583 2.4869594 -0.75929926 -330.45974 0 64900 -330.45974 -330.45974 -0.2553935 -0.25689637 -0.11341408 -0.39587004 -330.45974 0 65000 -330.45974 -330.45974 -0.17311615 -0.010206011 -0.2698828 -0.23925965 -330.45974 0 65100 -330.45974 -330.45974 -0.22688875 -0.45402169 0.00065250675 -0.22729707 -330.45974 0 65200 -330.45974 -330.45974 0.0013556517 0.002446495 0.0017169835 -9.6523471e-05 -330.45974 0 65300 -330.45974 -330.45974 -6.7340984e-08 5.4619275e-07 -1.9858502e-06 1.2376345e-06 -330.45974 0 65400 -330.45974 -330.45974 -7.1386277e-08 -6.0984756e-08 -8.043894e-08 -7.2735135e-08 -330.45974 0 65443 -330.45974 -330.45974 -8.9381489e-10 -2.6571197e-09 2.5092868e-09 -2.5336117e-09 -330.45974 0 Loop time of 0.61186 on 1 procs for 682 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 = -330.459715292 -330.459737799 -330.459737799 Force two-norm initial, final = 0.0808785 7.54397e-12 Force max component initial, final = 0.0556217 3.28936e-12 Final line search alpha, max atom move = 1 3.28936e-12 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53832 | 0.53832 | 0.53832 | 0.0 | 87.98 Neigh | 0.0029795 | 0.0029795 | 0.0029795 | 0.0 | 0.49 Comm | 0.016057 | 0.016057 | 0.016057 | 0.0 | 2.62 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00068808 | 0.00068808 | 0.00068808 | 0.0 | 0.11 Other | | 0.05367 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3421 ave 3421 max 3421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14813 ave 14813 max 14813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14813 Ave neighs/atom = 127.698 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 : 65443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65443 -330.45396 -330.45396 16.350318 -31.279598 32.678773 47.651781 -330.45396 0 65500 -330.45399 -330.45399 -1.4006811 -1.4895155 0.87813649 -3.5906644 -330.45399 0 65600 -330.45399 -330.45399 0.016339207 0.0019808074 0.026812686 0.020224128 -330.45399 0 65700 -330.45399 -330.45399 4.6357582e-05 2.379355e-05 5.9083493e-05 5.6195704e-05 -330.45399 0 65761 -330.45399 -330.45399 -0.00020065921 -4.4407547e-05 -0.00013794704 -0.00041962306 -330.45399 0 Loop time of 0.288522 on 1 procs for 318 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 = -330.45396272 -330.453987136 -330.453987136 Force two-norm initial, final = 0.0829157 5.50346e-07 Force max component initial, final = 0.0589872 5.19432e-07 Final line search alpha, max atom move = 1 5.19432e-07 Iterations, force evaluations = 318 636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22848 | 0.22848 | 0.22848 | 0.0 | 79.19 Neigh | 0.0054853 | 0.0054853 | 0.0054853 | 0.0 | 1.90 Comm | 0.015515 | 0.015515 | 0.015515 | 0.0 | 5.38 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.02 Modify | 0.00029516 | 0.00029516 | 0.00029516 | 0.0 | 0.10 Other | | 0.0387 | | | 13.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3427 ave 3427 max 3427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14813 ave 14813 max 14813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14813 Ave neighs/atom = 127.698 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 : 65761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65761 -330.44817 -330.44817 17.180141 -30.254119 32.480212 49.31433 -330.44817 0 65800 -330.4482 -330.4482 -4.9515333 -8.8023821 2.610358 -8.6625758 -330.4482 0 65900 -330.4482 -330.4482 -0.00042630769 -0.00075285201 -0.00048363313 -4.2437936e-05 -330.4482 0 66000 -330.4482 -330.4482 6.6482137e-05 -6.6648268e-05 6.0918926e-05 0.00020517575 -330.4482 0 66100 -330.4482 -330.4482 2.6827294e-07 3.6890005e-06 1.6791948e-06 -4.5633765e-06 -330.4482 0 66135 -330.4482 -330.4482 4.621415e-07 4.0943398e-07 3.7759811e-07 5.9939241e-07 -330.4482 0 Loop time of 0.288843 on 1 procs for 374 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.448174441 -330.448200322 -330.448200322 Force two-norm initial, final = 0.0838239 1.08561e-09 Force max component initial, final = 0.0610462 7.41972e-10 Final line search alpha, max atom move = 1 7.41972e-10 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24783 | 0.24783 | 0.24783 | 0.0 | 85.80 Neigh | 0.004775 | 0.004775 | 0.004775 | 0.0 | 1.65 Comm | 0.0084321 | 0.0084321 | 0.0084321 | 0.0 | 2.92 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.02 Modify | 0.00035763 | 0.00035763 | 0.00035763 | 0.0 | 0.12 Other | | 0.02739 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3427 ave 3427 max 3427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14813 ave 14813 max 14813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14813 Ave neighs/atom = 127.698 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 : 66135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66135 -330.44237 -330.44237 17.315846 -29.209139 31.736637 49.420039 -330.44237 0 66200 -330.4424 -330.4424 0.37208363 0.42051148 0.36864329 0.32709613 -330.4424 0 66300 -330.4424 -330.4424 -0.082313657 -0.056034496 -0.096554431 -0.094352044 -330.4424 0 66400 -330.4424 -330.4424 -0.0085638114 -0.0054352807 -0.010416364 -0.0098397891 -330.4424 0 66500 -330.4424 -330.4424 -4.6838938e-07 -0.00013018559 0.00010441635 2.4364074e-05 -330.4424 0 66600 -330.4424 -330.4424 4.5559152e-09 -1.8339275e-08 4.7177439e-08 -1.5170418e-08 -330.4424 0 66605 -330.4424 -330.4424 -9.1416396e-09 3.1392936e-08 -3.015049e-08 -2.8667365e-08 -330.4424 0 Loop time of 0.435383 on 1 procs for 470 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 = -330.442371469 -330.442397516 -330.442397516 Force two-norm initial, final = 0.0829287 6.74277e-11 Force max component initial, final = 0.0611781 3.88643e-11 Final line search alpha, max atom move = 1 3.88643e-11 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36617 | 0.36617 | 0.36617 | 0.0 | 84.10 Neigh | 0.0041471 | 0.0041471 | 0.0041471 | 0.0 | 0.95 Comm | 0.011211 | 0.011211 | 0.011211 | 0.0 | 2.58 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00047755 | 0.00047755 | 0.00047755 | 0.0 | 0.11 Other | | 0.05327 | | | 12.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3427 ave 3427 max 3427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14805 ave 14805 max 14805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14805 Ave neighs/atom = 127.629 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 : 66605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66605 -330.43657 -330.43657 17.144993 -28.092299 30.749773 48.777505 -330.43657 0 66700 -330.4366 -330.4366 -0.60264588 -1.9337301 0.7643312 -0.63853875 -330.4366 0 66800 -330.4366 -330.4366 -0.062214775 -0.13566026 -0.035354501 -0.015629561 -330.4366 0 66900 -330.4366 -330.4366 -0.091460673 -0.2187528 -0.0082402061 -0.047389011 -330.4366 0 67000 -330.4366 -330.4366 0.0031637844 0.022735316 0.00095377176 -0.014197735 -330.4366 0 67100 -330.4366 -330.4366 7.9272021e-07 6.3640615e-06 -9.5814448e-06 5.5955439e-06 -330.4366 0 67193 -330.4366 -330.4366 -4.1543298e-07 -6.70603e-07 -2.3850478e-07 -3.3719115e-07 -330.4366 0 Loop time of 0.633812 on 1 procs for 588 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 = -330.436573633 -330.436598936 -330.436598936 Force two-norm initial, final = 0.0811295 9.98009e-10 Force max component initial, final = 0.0603837 8.30216e-10 Final line search alpha, max atom move = 1 8.30216e-10 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56256 | 0.56256 | 0.56256 | 0.0 | 88.76 Neigh | 0.0026233 | 0.0026233 | 0.0026233 | 0.0 | 0.41 Comm | 0.022879 | 0.022879 | 0.022879 | 0.0 | 3.61 Output | 9.0361e-05 | 9.0361e-05 | 9.0361e-05 | 0.0 | 0.01 Modify | 0.000597 | 0.000597 | 0.000597 | 0.0 | 0.09 Other | | 0.04506 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14797 ave 14797 max 14797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14797 Ave neighs/atom = 127.56 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67193 -330.4308 -330.4308 17.111404 -26.857614 29.86737 48.324457 -330.4308 0 67200 -330.43082 -330.43082 -6.3795933 -7.0253847 -9.0599504 -3.053445 -330.43082 0 67300 -330.43082 -330.43082 0.24629254 -0.16007451 0.67880336 0.22014879 -330.43082 0 67400 -330.43082 -330.43082 0.14955022 0.13422033 0.047526566 0.26690378 -330.43082 0 67500 -330.43082 -330.43082 0.067926476 0.13473642 0.064291657 0.0047513524 -330.43082 0 67600 -330.43082 -330.43082 9.5474352e-05 -0.0012767474 0.0013648922 0.00019827822 -330.43082 0 67700 -330.43082 -330.43082 0.0001248835 0.00011185287 0.00012893054 0.00013386709 -330.43082 0 67800 -330.43082 -330.43082 6.717597e-08 -7.727762e-07 -7.9013839e-07 1.7644425e-06 -330.43082 0 67900 -330.43082 -330.43082 1.5514003e-08 3.1336046e-08 1.601858e-08 -8.1261597e-10 -330.43082 0 67903 -330.43082 -330.43082 7.135952e-10 4.1126477e-09 3.0279005e-09 -4.9997625e-09 -330.43082 0 Loop time of 0.604302 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 = -330.430799596 -330.430824313 -330.430824313 Force two-norm initial, final = 0.0795317 1.79889e-11 Force max component initial, final = 0.0598238 6.18939e-12 Final line search alpha, max atom move = 1 6.18939e-12 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52171 | 0.52171 | 0.52171 | 0.0 | 86.33 Neigh | 0.0035791 | 0.0035791 | 0.0035791 | 0.0 | 0.59 Comm | 0.017569 | 0.017569 | 0.017569 | 0.0 | 2.91 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00077343 | 0.00077343 | 0.00077343 | 0.0 | 0.13 Other | | 0.06053 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3420 ave 3420 max 3420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14797 ave 14797 max 14797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14797 Ave neighs/atom = 127.56 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 : 67903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67903 -330.42507 -330.42507 17.086518 -25.508511 28.984769 47.783295 -330.42507 0 68000 -330.42509 -330.42509 -0.12701575 -0.18816172 0.011328381 -0.20421392 -330.42509 0 68100 -330.42509 -330.42509 -0.070754365 0.029725793 -0.09915601 -0.14283288 -330.42509 0 68200 -330.42509 -330.42509 -0.0094606129 -0.018742489 -0.018096383 0.0084570329 -330.42509 0 68300 -330.42509 -330.42509 4.8397462e-07 -1.3840864e-06 -1.0627398e-06 3.89875e-06 -330.42509 0 68400 -330.42509 -330.42509 8.6874481e-09 5.5149854e-08 1.0954122e-09 -3.0182922e-08 -330.42509 0 68471 -330.42509 -330.42509 -1.5217374e-09 -9.2509022e-10 -3.3704671e-09 -2.6965497e-10 -330.42509 0 Loop time of 0.500199 on 1 procs for 568 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 = -330.425068605 -330.425092703 -330.425092703 Force two-norm initial, final = 0.0778041 6.46827e-12 Force max component initial, final = 0.0591549 4.17257e-12 Final line search alpha, max atom move = 1 4.17257e-12 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43281 | 0.43281 | 0.43281 | 0.0 | 86.53 Neigh | 0.0041888 | 0.0041888 | 0.0041888 | 0.0 | 0.84 Comm | 0.014288 | 0.014288 | 0.014288 | 0.0 | 2.86 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.02 Modify | 0.00060773 | 0.00060773 | 0.00060773 | 0.0 | 0.12 Other | | 0.04822 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3426 ave 3426 max 3426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14799 ave 14799 max 14799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14799 Ave neighs/atom = 127.578 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68471 -330.4194 -330.4194 17.061624 -24.039179 28.092154 47.131897 -330.4194 0 68500 -330.41942 -330.41942 3.6210227 8.0402431 3.9381701 -1.1153449 -330.41942 0 68600 -330.41942 -330.41942 -0.51440368 -0.80960638 0.18291771 -0.91652237 -330.41942 0 68700 -330.41942 -330.41942 -0.23036784 -0.12341066 -0.59975193 0.032059067 -330.41942 0 68800 -330.41942 -330.41942 -0.042588118 -0.017196777 0.009774537 -0.12034211 -330.41942 0 68900 -330.41942 -330.41942 2.3180727e-05 0.00025113264 -0.00019804088 1.6450418e-05 -330.41942 0 69000 -330.41942 -330.41942 -1.11903e-07 -8.9914434e-08 -1.9918131e-07 -4.6613264e-08 -330.41942 0 69094 -330.41942 -330.41942 -1.0515356e-08 -7.5058017e-09 -7.0159071e-09 -1.702436e-08 -330.41942 0 Loop time of 0.52399 on 1 procs for 623 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 = -330.419399204 -330.419422588 -330.419422588 Force two-norm initial, final = 0.075919 2.62998e-11 Force max component initial, final = 0.0583494 2.10758e-11 Final line search alpha, max atom move = 1 2.10758e-11 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45524 | 0.45524 | 0.45524 | 0.0 | 86.88 Neigh | 0.0051048 | 0.0051048 | 0.0051048 | 0.0 | 0.97 Comm | 0.014489 | 0.014489 | 0.014489 | 0.0 | 2.77 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00063801 | 0.00063801 | 0.00063801 | 0.0 | 0.12 Other | | 0.04841 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3426 ave 3426 max 3426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14791 ave 14791 max 14791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14791 Ave neighs/atom = 127.509 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 : 69094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69094 -330.41381 -330.41381 17.065801 -22.440972 27.209087 46.429288 -330.41381 0 69100 -330.41383 -330.41383 22.136556 10.935068 7.636831 47.837769 -330.41383 0 69200 -330.41383 -330.41383 -0.464701 -0.91128551 -0.64819139 0.16537391 -330.41383 0 69300 -330.41383 -330.41383 0.0057311037 0.0032314303 0.015654149 -0.0016922676 -330.41383 0 69400 -330.41383 -330.41383 8.0372134e-07 0.00089987028 -0.00062975365 -0.00026770547 -330.41383 0 69500 -330.41383 -330.41383 3.2993839e-07 3.6735745e-06 -3.5127717e-06 8.2901229e-07 -330.41383 0 69546 -330.41383 -330.41383 -4.9830731e-09 1.00204e-08 -1.8602303e-08 -6.3673166e-09 -330.41383 0 Loop time of 0.374782 on 1 procs for 452 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 = -330.413809449 -330.413831997 -330.413831997 Force two-norm initial, final = 0.073949 3.48623e-11 Force max component initial, final = 0.0574805 2.30301e-11 Final line search alpha, max atom move = 1 2.30301e-11 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30957 | 0.30957 | 0.30957 | 0.0 | 82.60 Neigh | 0.0038514 | 0.0038514 | 0.0038514 | 0.0 | 1.03 Comm | 0.010499 | 0.010499 | 0.010499 | 0.0 | 2.80 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.02 Modify | 0.0004642 | 0.0004642 | 0.0004642 | 0.0 | 0.12 Other | | 0.05031 | | | 13.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3426 ave 3426 max 3426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14791 ave 14791 max 14791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14791 Ave neighs/atom = 127.509 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69546 -330.40832 -330.40832 17.088305 -20.713147 26.325096 45.652966 -330.40832 0 69600 -330.40834 -330.40834 -0.69950472 -4.142582 -3.1483204 5.1923882 -330.40834 0 69700 -330.40834 -330.40834 0.015911326 -0.058174325 0.084393972 0.021514331 -330.40834 0 69800 -330.40834 -330.40834 -0.00062253052 -0.00070604084 -0.0042262664 0.0030647157 -330.40834 0 69834 -330.40834 -330.40834 0.002387433 0.0048395867 0.00024792928 0.002074783 -330.40834 0 Loop time of 0.224357 on 1 procs for 288 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.408316839 -330.408338545 -330.408338545 Force two-norm initial, final = 0.0718719 6.69783e-06 Force max component initial, final = 0.0565204 5.99191e-06 Final line search alpha, max atom move = 1 5.99191e-06 Iterations, force evaluations = 288 576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19151 | 0.19151 | 0.19151 | 0.0 | 85.36 Neigh | 0.004492 | 0.004492 | 0.004492 | 0.0 | 2.00 Comm | 0.0066032 | 0.0066032 | 0.0066032 | 0.0 | 2.94 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.03 Modify | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.12 Other | | 0.02143 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3426 ave 3426 max 3426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14791 ave 14791 max 14791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14791 Ave neighs/atom = 127.509 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 : 69834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69834 -330.40294 -330.40294 17.129371 -18.851503 25.437394 44.802224 -330.40294 0 69900 -330.40296 -330.40296 -1.572383 -0.80844363 -2.0035949 -1.9051104 -330.40296 0 70000 -330.40296 -330.40296 -0.5501724 -0.15534568 -0.31320171 -1.1819698 -330.40296 0 70100 -330.40296 -330.40296 -0.43833171 -1.1965261 0.072963379 -0.19143244 -330.40296 0 70200 -330.40296 -330.40296 0.024962691 0.033202031 -0.016433792 0.058119835 -330.40296 0 70300 -330.40296 -330.40296 -0.0065766368 -0.0099231831 -0.0061767782 -0.0036299492 -330.40296 0 70400 -330.40296 -330.40296 -0.00019376606 -0.000340291 -6.7274915e-05 -0.00017373226 -330.40296 0 70500 -330.40296 -330.40296 -5.7988743e-07 -7.5265248e-07 -3.2303151e-07 -6.6397829e-07 -330.40296 0 70587 -330.40296 -330.40296 -4.0080665e-08 -5.1955731e-08 -3.4501244e-08 -3.378502e-08 -330.40296 0 Loop time of 0.916735 on 1 procs for 753 steps with 116 atoms 64.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.402938586 -330.402959432 -330.402959432 Force two-norm initial, final = 0.0696923 1.31249e-10 Force max component initial, final = 0.055468 6.43275e-11 Final line search alpha, max atom move = 1 6.43275e-11 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79434 | 0.79434 | 0.79434 | 0.0 | 86.65 Neigh | 0.0026348 | 0.0026348 | 0.0026348 | 0.0 | 0.29 Comm | 0.061629 | 0.061629 | 0.061629 | 0.0 | 6.72 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.01 Modify | 0.00074291 | 0.00074291 | 0.00074291 | 0.0 | 0.08 Other | | 0.05726 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3426 ave 3426 max 3426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14791 ave 14791 max 14791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14791 Ave neighs/atom = 127.509 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 : 70587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70587 -330.39769 -330.39769 17.117644 -16.878919 24.494347 43.737503 -330.39769 0 70600 -330.39771 -330.39771 -0.61700336 -0.0010516711 -1.0835276 -0.76643085 -330.39771 0 70700 -330.39771 -330.39771 0.049077307 0.070330071 0.043799104 0.033102746 -330.39771 0 70800 -330.39771 -330.39771 -0.00075039643 -0.0033674649 -0.0012195329 0.0023358084 -330.39771 0 70900 -330.39771 -330.39771 -8.513688e-06 8.8257351e-06 0.00011455575 -0.00014892255 -330.39771 0 71000 -330.39771 -330.39771 -3.5555872e-07 -1.6430886e-06 -1.1065909e-06 1.6830034e-06 -330.39771 0 71041 -330.39771 -330.39771 8.231473e-09 7.4779811e-09 1.6695056e-08 5.2138178e-10 -330.39771 0 Loop time of 0.381555 on 1 procs for 454 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 = -330.397691643 -330.39771147 -330.39771147 Force two-norm initial, final = 0.0672516 2.51992e-11 Force max component initial, final = 0.0541507 2.067e-11 Final line search alpha, max atom move = 1 2.067e-11 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33133 | 0.33133 | 0.33133 | 0.0 | 86.84 Neigh | 0.0052016 | 0.0052016 | 0.0052016 | 0.0 | 1.36 Comm | 0.010587 | 0.010587 | 0.010587 | 0.0 | 2.77 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.03 Modify | 0.00047612 | 0.00047612 | 0.00047612 | 0.0 | 0.12 Other | | 0.03386 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3432 ave 3432 max 3432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14783 ave 14783 max 14783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14783 Ave neighs/atom = 127.44 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 : 71041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71041 -330.39259 -330.39259 17.101233 -14.789281 23.530868 42.562113 -330.39259 0 71100 -330.39261 -330.39261 1.5626294 1.3362145 0.59395699 2.7577167 -330.39261 0 71200 -330.39261 -330.39261 0.0030502793 -0.075737928 0.048824275 0.036064491 -330.39261 0 71244 -330.39261 -330.39261 6.3827496e-05 0.00055610697 -8.0527185e-05 -0.0002840973 -330.39261 0 Loop time of 0.161721 on 1 procs for 203 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.392592358 -330.392611102 -330.392611102 Force two-norm initial, final = 0.064686 2.47438e-06 Force max component initial, final = 0.0526964 6.88546e-07 Final line search alpha, max atom move = 1 6.88546e-07 Iterations, force evaluations = 203 406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13781 | 0.13781 | 0.13781 | 0.0 | 85.22 Neigh | 0.0036497 | 0.0036497 | 0.0036497 | 0.0 | 2.26 Comm | 0.0047903 | 0.0047903 | 0.0047903 | 0.0 | 2.96 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.02 Modify | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.12 Other | | 0.01524 | | | 9.43 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: 14776 ave 14776 max 14776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14776 Ave neighs/atom = 127.379 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 : 71244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71244 -330.38766 -330.38766 17.070456 -12.615265 22.547211 41.279421 -330.38766 0 71300 -330.38767 -330.38767 -4.970063 -6.2874278 -3.8055359 -4.8172254 -330.38767 0 71400 -330.38767 -330.38767 -0.060467557 -0.091785825 -0.088152223 -0.0014646243 -330.38767 0 71500 -330.38767 -330.38767 -0.031694622 -0.0099726043 -0.043488585 -0.041622678 -330.38767 0 71600 -330.38767 -330.38767 -0.026424682 -0.36743858 -0.33407581 0.62224035 -330.38767 0 71700 -330.38767 -330.38767 2.4856133e-05 -9.7158301e-05 -0.00020155136 0.00037327806 -330.38767 0 71800 -330.38767 -330.38767 5.8525233e-07 -2.9732891e-06 3.2019004e-06 1.5271457e-06 -330.38767 0 71898 -330.38767 -330.38767 6.4655268e-09 2.2815829e-08 1.6850611e-08 -2.0269859e-08 -330.38767 0 Loop time of 0.520285 on 1 procs for 654 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 = -330.387656741 -330.387674355 -330.387674355 Force two-norm initial, final = 0.0620244 1.5781e-10 Force max component initial, final = 0.0511091 3.30032e-11 Final line search alpha, max atom move = 1 3.30032e-11 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44906 | 0.44906 | 0.44906 | 0.0 | 86.31 Neigh | 0.003196 | 0.003196 | 0.003196 | 0.0 | 0.61 Comm | 0.020948 | 0.020948 | 0.020948 | 0.0 | 4.03 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00060773 | 0.00060773 | 0.00060773 | 0.0 | 0.12 Other | | 0.04638 | | | 8.91 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: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 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 : 71898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71898 -330.3829 -330.3829 17.015704 -10.392903 21.54418 39.895833 -330.3829 0 71900 -330.3829 -330.3829 -1.6923857 1.2911721 0.57276865 -6.9410978 -330.3829 0 72000 -330.38292 -330.38292 0.25628655 0.04509931 0.35610409 0.36765625 -330.38292 0 72100 -330.38292 -330.38292 0.17293492 0.23925002 0.0093700541 0.2701847 -330.38292 0 72200 -330.38292 -330.38292 0.13204582 0.19876533 0.017648654 0.17972349 -330.38292 0 72300 -330.38292 -330.38292 0.00027515608 0.0013429332 0.00062154253 -0.0011390075 -330.38292 0 72400 -330.38292 -330.38292 2.5111133e-05 -2.6654414e-05 0.00012167052 -1.9682705e-05 -330.38292 0 72500 -330.38292 -330.38292 4.4390547e-07 -2.8177146e-06 2.29946e-07 3.919485e-06 -330.38292 0 72566 -330.38292 -330.38292 1.6626283e-09 1.5997044e-08 7.6242419e-09 -1.8633401e-08 -330.38292 0 Loop time of 0.574978 on 1 procs for 668 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 = -330.382900372 -330.382916816 -330.382916816 Force two-norm initial, final = 0.0592979 5.59944e-11 Force max component initial, final = 0.0493968 2.30706e-11 Final line search alpha, max atom move = 1 2.30706e-11 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50064 | 0.50064 | 0.50064 | 0.0 | 87.07 Neigh | 0.0037432 | 0.0037432 | 0.0037432 | 0.0 | 0.65 Comm | 0.021853 | 0.021853 | 0.021853 | 0.0 | 3.80 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.02 Modify | 0.00065351 | 0.00065351 | 0.00065351 | 0.0 | 0.11 Other | | 0.04797 | | | 8.34 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: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 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 : 72566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72566 -330.37834 -330.37834 16.927054 -8.1528121 20.521165 38.412809 -330.37834 0 72600 -330.37835 -330.37835 -5.3166212 -6.9669992 -7.0054616 -1.9774027 -330.37835 0 72700 -330.37835 -330.37835 0.16226974 0.19839674 0.086138168 0.20227432 -330.37835 0 72800 -330.37835 -330.37835 -0.10666128 -0.11281361 -0.089653741 -0.11751649 -330.37835 0 72900 -330.37835 -330.37835 0.087644042 0.096489247 0.061332543 0.10511034 -330.37835 0 72968 -330.37835 -330.37835 -0.005266332 0.00022950806 -0.0096440143 -0.0063844896 -330.37835 0 Loop time of 0.574439 on 1 procs for 402 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 = -330.378338318 -330.378353566 -330.378353566 Force two-norm initial, final = 0.0565281 1.51749e-05 Force max component initial, final = 0.0475614 1.1941e-05 Final line search alpha, max atom move = 1 1.1941e-05 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52153 | 0.52153 | 0.52153 | 0.0 | 90.79 Neigh | 0.0023112 | 0.0023112 | 0.0023112 | 0.0 | 0.40 Comm | 0.0096714 | 0.0096714 | 0.0096714 | 0.0 | 1.68 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.01 Modify | 0.00043821 | 0.00043821 | 0.00043821 | 0.0 | 0.08 Other | | 0.04042 | | | 7.04 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: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 Neighbor list builds = 7 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 : 72968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72968 -330.37399 -330.37399 16.785023 -5.9377118 19.467736 36.825044 -330.37399 0 73000 -330.374 -330.374 5.3151204 8.6436505 2.9432579 4.3584528 -330.374 0 73100 -330.374 -330.374 -0.24867539 -0.2351857 0.40730539 -0.91814587 -330.374 0 73200 -330.374 -330.374 0.027853471 -0.027028186 -0.10252648 0.21311508 -330.374 0 73286 -330.374 -330.374 0.019848337 0.061552528 -0.04315542 0.041147903 -330.374 0 Loop time of 0.281712 on 1 procs for 318 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 = -330.373985023 -330.373999066 -330.373999066 Force two-norm initial, final = 0.0537236 0.000108504 Force max component initial, final = 0.0455962 7.62157e-05 Final line search alpha, max atom move = 1 7.62157e-05 Iterations, force evaluations = 318 636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24319 | 0.24319 | 0.24319 | 0.0 | 86.33 Neigh | 0.0044367 | 0.0044367 | 0.0044367 | 0.0 | 1.57 Comm | 0.0078089 | 0.0078089 | 0.0078089 | 0.0 | 2.77 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.02 Modify | 0.00037885 | 0.00037885 | 0.00037885 | 0.0 | 0.13 Other | | 0.02585 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 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 : 73286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73286 -330.36985 -330.36985 16.604453 -3.7436284 18.367278 35.189711 -330.36985 0 73300 -330.36987 -330.36987 2.1261433 3.4394693 2.3574547 0.58150578 -330.36987 0 73400 -330.36987 -330.36987 -0.087809541 -0.042207207 0.10322876 -0.32445018 -330.36987 0 73500 -330.36987 -330.36987 0.20208414 0.31795055 0.345498 -0.05719614 -330.36987 0 73600 -330.36987 -330.36987 0.14069516 0.076654117 0.12016608 0.22526529 -330.36987 0 73700 -330.36987 -330.36987 -0.00067474959 -0.0007203986 -0.00063708162 -0.00066676857 -330.36987 0 73751 -330.36987 -330.36987 -2.948204e-06 2.710037e-05 -3.7035028e-05 1.0900464e-06 -330.36987 0 Loop time of 0.35858 on 1 procs for 465 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 = -330.369854257 -330.369867085 -330.369867085 Force two-norm initial, final = 0.0509405 5.70633e-08 Force max component initial, final = 0.0435721 4.58575e-08 Final line search alpha, max atom move = 1 4.58575e-08 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30934 | 0.30934 | 0.30934 | 0.0 | 86.27 Neigh | 0.0046246 | 0.0046246 | 0.0046246 | 0.0 | 1.29 Comm | 0.01026 | 0.01026 | 0.01026 | 0.0 | 2.86 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.02 Modify | 0.00046229 | 0.00046229 | 0.00046229 | 0.0 | 0.13 Other | | 0.03381 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 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 : 73751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73751 -330.36596 -330.36596 16.292242 -1.8031697 17.318356 33.361539 -330.36596 0 73800 -330.36597 -330.36597 -0.14854352 -0.14012043 -0.0092183273 -0.29629179 -330.36597 0 73900 -330.36597 -330.36597 -0.013613543 -0.019496696 0.0076007324 -0.028944665 -330.36597 0 74000 -330.36597 -330.36597 -0.010520532 -0.025581314 0.00072012469 -0.0067004075 -330.36597 0 74100 -330.36597 -330.36597 -0.036323851 -0.050309512 -0.022331982 -0.036330061 -330.36597 0 74200 -330.36597 -330.36597 1.6684426e-06 -1.1415896e-06 5.0872664e-06 1.0596509e-06 -330.36597 0 74300 -330.36597 -330.36597 -7.6084107e-08 -1.5876849e-07 -1.4830147e-07 7.8817643e-08 -330.36597 0 74379 -330.36597 -330.36597 -2.897053e-09 -9.0950454e-10 -5.164553e-09 -2.6171014e-09 -330.36597 0 Loop time of 0.5518 on 1 procs for 628 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 = -330.36595902 -330.365970589 -330.365970589 Force two-norm initial, final = 0.0481085 7.83806e-12 Force max component initial, final = 0.0413091 6.39496e-12 Final line search alpha, max atom move = 1 6.39496e-12 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47133 | 0.47133 | 0.47133 | 0.0 | 85.42 Neigh | 0.003 | 0.003 | 0.003 | 0.0 | 0.54 Comm | 0.014587 | 0.014587 | 0.014587 | 0.0 | 2.64 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00064325 | 0.00064325 | 0.00064325 | 0.0 | 0.12 Other | | 0.06213 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 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 : 74379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74379 -330.36231 -330.36231 15.895648 0.0203762 16.199219 31.467348 -330.36231 0 74400 -330.36232 -330.36232 -3.5314587 -3.1248954 -3.5822924 -3.8871884 -330.36232 0 74500 -330.36232 -330.36232 0.037155194 0.029174909 0.042016198 0.040274476 -330.36232 0 74600 -330.36232 -330.36232 0.012356206 0.013829282 0.011425199 0.011814137 -330.36232 0 74700 -330.36232 -330.36232 0.0048200812 0.0040175401 0.0035603446 0.0068823589 -330.36232 0 74800 -330.36232 -330.36232 -0.0016745425 -0.0013008057 -0.0021318558 -0.001590966 -330.36232 0 74900 -330.36232 -330.36232 -2.6526802e-08 4.1075949e-07 -2.7128597e-07 -2.1905393e-07 -330.36232 0 74986 -330.36232 -330.36232 1.5554427e-08 4.107939e-08 1.5325522e-09 4.0513379e-09 -330.36232 0 Loop time of 0.501804 on 1 procs for 607 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 = -330.362311293 -330.362321627 -330.362321627 Force two-norm initial, final = 0.0452644 5.26515e-11 Force max component initial, final = 0.0389643 5.08674e-11 Final line search alpha, max atom move = 1 5.08674e-11 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43461 | 0.43461 | 0.43461 | 0.0 | 86.61 Neigh | 0.0042441 | 0.0042441 | 0.0042441 | 0.0 | 0.85 Comm | 0.014309 | 0.014309 | 0.014309 | 0.0 | 2.85 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.03 Modify | 0.00059652 | 0.00059652 | 0.00059652 | 0.0 | 0.12 Other | | 0.04788 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 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 : 74986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74986 -330.35892 -330.35892 15.380181 1.6222982 15.051914 29.466329 -330.35892 0 75000 -330.35893 -330.35893 -0.74072592 1.6678374 -0.52229311 -3.367722 -330.35893 0 75100 -330.35893 -330.35893 -0.080014441 -0.113796 -0.11011404 -0.016133288 -330.35893 0 75200 -330.35893 -330.35893 -0.065810177 0.034835291 -0.028518072 -0.20374775 -330.35893 0 75300 -330.35893 -330.35893 -0.061747599 -0.12441763 -0.11995622 0.059131053 -330.35893 0 75400 -330.35893 -330.35893 -2.4192601e-05 0.00013796399 3.72958e-05 -0.00024783759 -330.35893 0 75500 -330.35893 -330.35893 -1.1539073e-07 -3.0933324e-08 -2.0664667e-07 -1.085922e-07 -330.35893 0 75559 -330.35893 -330.35893 -1.2855935e-06 -1.4785326e-06 -1.4238067e-06 -9.5444128e-07 -330.35893 0 Loop time of 0.46808 on 1 procs for 573 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 = -330.358922104 -330.358931216 -330.358931216 Force two-norm initial, final = 0.0423805 2.80554e-09 Force max component initial, final = 0.0364871 1.83085e-09 Final line search alpha, max atom move = 1 1.83085e-09 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40895 | 0.40895 | 0.40895 | 0.0 | 87.37 Neigh | 0.0019739 | 0.0019739 | 0.0019739 | 0.0 | 0.42 Comm | 0.013012 | 0.013012 | 0.013012 | 0.0 | 2.78 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00055671 | 0.00055671 | 0.00055671 | 0.0 | 0.12 Other | | 0.04347 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3424 ave 3424 max 3424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14768 ave 14768 max 14768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14768 Ave neighs/atom = 127.31 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 : 75559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75559 -330.3558 -330.3558 14.730553 2.9625449 13.874252 27.354861 -330.3558 0 75600 -330.35581 -330.35581 -0.086365348 0.19112034 -0.56236125 0.11214486 -330.35581 0 75700 -330.35581 -330.35581 0.068873075 0.057522181 0.085415707 0.063681337 -330.35581 0 75800 -330.35581 -330.35581 -2.4528815e-06 5.5921254e-06 5.210714e-06 -1.8161484e-05 -330.35581 0 75900 -330.35581 -330.35581 -2.6522265e-07 -1.5641815e-07 -2.4252876e-07 -3.9672105e-07 -330.35581 0 76000 -330.35581 -330.35581 2.9007892e-09 1.7060665e-09 3.5492186e-09 3.4470825e-09 -330.35581 0 76035 -330.35581 -330.35581 2.2760218e-09 7.4544764e-10 7.7000806e-09 -1.617463e-09 -330.35581 0 Loop time of 0.420469 on 1 procs for 476 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 = -330.355801332 -330.35580924 -330.35580924 Force two-norm initial, final = 0.0394279 1.10497e-11 Force max component initial, final = 0.033873 9.53501e-12 Final line search alpha, max atom move = 1 9.53501e-12 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36325 | 0.36325 | 0.36325 | 0.0 | 86.39 Neigh | 0.002672 | 0.002672 | 0.002672 | 0.0 | 0.64 Comm | 0.011876 | 0.011876 | 0.011876 | 0.0 | 2.82 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00054216 | 0.00054216 | 0.00054216 | 0.0 | 0.13 Other | | 0.04203 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 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 : 76035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76035 -330.35296 -330.35296 13.936382 4.0095751 12.665631 25.133939 -330.35296 0 76100 -330.35296 -330.35296 0.24174544 -0.10237551 0.1084409 0.71917093 -330.35296 0 76200 -330.35296 -330.35296 0.057135177 -0.044449847 0.1385568 0.077298578 -330.35296 0 76239 -330.35296 -330.35296 -0.021921425 -0.014393553 -0.052549323 0.0011786025 -330.35296 0 Loop time of 0.16902 on 1 procs for 204 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.352957659 -330.352964396 -330.352964396 Force two-norm initial, final = 0.0363777 8.061e-05 Force max component initial, final = 0.0311234 6.50728e-05 Final line search alpha, max atom move = 1 6.50728e-05 Iterations, force evaluations = 204 408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14309 | 0.14309 | 0.14309 | 0.0 | 84.66 Neigh | 0.0042281 | 0.0042281 | 0.0042281 | 0.0 | 2.50 Comm | 0.0051157 | 0.0051157 | 0.0051157 | 0.0 | 3.03 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.02 Modify | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.13 Other | | 0.01633 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 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 : 76239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76239 -330.3504 -330.3504 12.969419 4.7275483 11.373342 22.807366 -330.3504 0 76300 -330.3504 -330.3504 0.014309719 -0.29030098 -0.067262715 0.40049286 -330.3504 0 76400 -330.3504 -330.3504 0.0046211792 0.003324738 0.0024431415 0.008095658 -330.3504 0 76468 -330.3504 -330.3504 4.5182681e-05 0.0010088416 -0.0013982824 0.00052498886 -330.3504 0 Loop time of 0.175761 on 1 procs for 229 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 = -330.350398527 -330.350404163 -330.350404163 Force two-norm initial, final = 0.0331721 2.53122e-06 Force max component initial, final = 0.0282428 1.73154e-06 Final line search alpha, max atom move = 1 1.73154e-06 Iterations, force evaluations = 229 458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14847 | 0.14847 | 0.14847 | 0.0 | 84.47 Neigh | 0.0055578 | 0.0055578 | 0.0055578 | 0.0 | 3.16 Comm | 0.0052552 | 0.0052552 | 0.0052552 | 0.0 | 2.99 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.02 Modify | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.13 Other | | 0.01622 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 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 : 76468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76468 -330.34813 -330.34813 11.893053 5.149922 10.153849 20.375387 -330.34813 0 76500 -330.34813 -330.34813 -0.93579549 -1.5212754 -0.62952514 -0.65658594 -330.34813 0 76600 -330.34813 -330.34813 -0.47998312 -0.39935688 -0.62372715 -0.41686532 -330.34813 0 76700 -330.34813 -330.34813 -0.12032687 -0.12738444 -0.21563722 -0.017958953 -330.34813 0 76800 -330.34813 -330.34813 -0.054591258 -0.082465395 0.011101942 -0.092410321 -330.34813 0 76900 -330.34813 -330.34813 0.15415044 0.16334749 0.16904328 0.13006054 -330.34813 0 77000 -330.34813 -330.34813 -0.00081394707 -0.00049392339 -0.0013237878 -0.00062412997 -330.34813 0 77056 -330.34813 -330.34813 -1.9588052e-06 5.2590546e-05 -0.00013622963 7.7762672e-05 -330.34813 0 Loop time of 0.522787 on 1 procs for 588 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 = -330.348130262 -330.348134816 -330.348134816 Force two-norm initial, final = 0.0298696 2.05486e-07 Force max component initial, final = 0.0252315 1.687e-07 Final line search alpha, max atom move = 1 1.687e-07 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43912 | 0.43912 | 0.43912 | 0.0 | 84.00 Neigh | 0.0050077 | 0.0050077 | 0.0050077 | 0.0 | 0.96 Comm | 0.014193 | 0.014193 | 0.014193 | 0.0 | 2.71 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00061369 | 0.00061369 | 0.00061369 | 0.0 | 0.12 Other | | 0.06373 | | | 12.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14749 ave 14749 max 14749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14749 Ave neighs/atom = 127.147 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 : 77056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77056 -330.34616 -330.34616 10.644705 5.2325453 8.8549196 17.84665 -330.34616 0 77100 -330.34616 -330.34616 -0.24711331 -0.24787175 -0.062242056 -0.43122612 -330.34616 0 77200 -330.34616 -330.34616 -0.22624506 -0.39328423 -0.27931602 -0.0061349442 -330.34616 0 77300 -330.34616 -330.34616 -0.019574977 -0.0093102033 -0.011426173 -0.037988554 -330.34616 0 77400 -330.34616 -330.34616 -0.00958144 -1.7112811e-05 -0.011268028 -0.017459179 -330.34616 0 77500 -330.34616 -330.34616 -1.2229637e-06 1.6224659e-05 2.6532256e-05 -4.6425806e-05 -330.34616 0 77600 -330.34616 -330.34616 -1.203859e-09 2.1724134e-08 -3.7364515e-08 1.2028804e-08 -330.34616 0 77699 -330.34616 -330.34616 2.022067e-08 8.313269e-09 1.2434861e-08 3.9913881e-08 -330.34616 0 Loop time of 0.577377 on 1 procs for 643 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 = -330.346157911 -330.346161485 -330.346161485 Force two-norm initial, final = 0.0263663 5.38734e-11 Force max component initial, final = 0.0221003 4.94273e-11 Final line search alpha, max atom move = 1 4.94273e-11 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49257 | 0.49257 | 0.49257 | 0.0 | 85.31 Neigh | 0.0032709 | 0.0032709 | 0.0032709 | 0.0 | 0.57 Comm | 0.01581 | 0.01581 | 0.01581 | 0.0 | 2.74 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.0006485 | 0.0006485 | 0.0006485 | 0.0 | 0.11 Other | | 0.06497 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14741 ave 14741 max 14741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14741 Ave neighs/atom = 127.078 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 : 77699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77699 -330.34449 -330.34449 9.2561404 5.0074602 7.5283115 15.23265 -330.34449 0 77700 -330.34449 -330.34449 -2.5340603 -5.2051653 -3.5568673 1.1598517 -330.34449 0 77800 -330.34449 -330.34449 0.048630456 0.10379348 -0.029037696 0.071135586 -330.34449 0 77900 -330.34449 -330.34449 0.072647051 0.061601809 0.11148778 0.044851564 -330.34449 0 78000 -330.34449 -330.34449 0.0012453634 0.0041986918 -0.00018512608 -0.00027747545 -330.34449 0 78100 -330.34449 -330.34449 3.282916e-06 9.8366137e-06 -3.9611334e-06 3.9732677e-06 -330.34449 0 78147 -330.34449 -330.34449 -1.2474932e-07 -2.3986306e-07 -8.1128238e-08 -5.3256647e-08 -330.34449 0 Loop time of 0.349028 on 1 procs for 448 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.344485547 -330.344488239 -330.344488239 Force two-norm initial, final = 0.0226872 3.21259e-10 Force max component initial, final = 0.0188635 2.97039e-10 Final line search alpha, max atom move = 1 2.97039e-10 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30209 | 0.30209 | 0.30209 | 0.0 | 86.55 Neigh | 0.0019901 | 0.0019901 | 0.0019901 | 0.0 | 0.57 Comm | 0.010334 | 0.010334 | 0.010334 | 0.0 | 2.96 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.02 Modify | 0.0004251 | 0.0004251 | 0.0004251 | 0.0 | 0.12 Other | | 0.03411 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14745 ave 14745 max 14745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14745 Ave neighs/atom = 127.112 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 : 78147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78147 -330.34312 -330.34312 7.7397536 4.5000006 6.1772536 12.542007 -330.34312 0 78200 -330.34312 -330.34312 -0.42705855 -0.10677894 -0.48768778 -0.68670893 -330.34312 0 78300 -330.34312 -330.34312 -0.34865219 -0.28935111 -0.18174444 -0.57486101 -330.34312 0 78400 -330.34312 -330.34312 -0.22047057 -0.24573776 -0.16222077 -0.25345317 -330.34312 0 78500 -330.34312 -330.34312 0.20573427 0.34987924 1.086227 -0.81890347 -330.34312 0 78600 -330.34312 -330.34312 9.6814672e-05 0.00060690405 -0.0010854564 0.00076899633 -330.34312 0 78700 -330.34312 -330.34312 -2.9738014e-08 8.2662024e-07 4.8500182e-07 -1.4008361e-06 -330.34312 0 78800 -330.34312 -330.34312 -4.3239411e-09 -7.1577764e-08 1.1666398e-07 -5.8058043e-08 -330.34312 0 78853 -330.34312 -330.34312 1.6889527e-09 1.8738611e-09 1.3800679e-10 3.0549902e-09 -330.34312 0 Loop time of 0.622421 on 1 procs for 706 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 = -330.343116281 -330.343118207 -330.343118207 Force two-norm initial, final = 0.018835 5.24344e-12 Force max component initial, final = 0.0155317 3.78322e-12 Final line search alpha, max atom move = 1 3.78322e-12 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54313 | 0.54313 | 0.54313 | 0.0 | 87.26 Neigh | 0.0027473 | 0.0027473 | 0.0027473 | 0.0 | 0.44 Comm | 0.017132 | 0.017132 | 0.017132 | 0.0 | 2.75 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.03 Modify | 0.0007906 | 0.0007906 | 0.0007906 | 0.0 | 0.13 Other | | 0.05846 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3423 ave 3423 max 3423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14743 ave 14743 max 14743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14743 Ave neighs/atom = 127.095 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 : 78853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78853 -330.34205 -330.34205 6.1144114 3.7475485 4.806161 9.7895248 -330.34205 0 78900 -330.34205 -330.34205 -0.098047571 -0.049282316 -0.054637572 -0.19022283 -330.34205 0 79000 -330.34205 -330.34205 0.00065046351 0.0036498364 0.0080065913 -0.0097050371 -330.34205 0 79034 -330.34205 -330.34205 0.00039384366 0.00078722013 0.0021596122 -0.0017653013 -330.34205 0 Loop time of 0.13423 on 1 procs for 181 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 = -330.342052407 -330.342053701 -330.342053701 Force two-norm initial, final = 0.0148324 3.81208e-06 Force max component initial, final = 0.0121232 2.67444e-06 Final line search alpha, max atom move = 1 2.67444e-06 Iterations, force evaluations = 181 362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11551 | 0.11551 | 0.11551 | 0.0 | 86.05 Neigh | 0.0019436 | 0.0019436 | 0.0019436 | 0.0 | 1.45 Comm | 0.003901 | 0.003901 | 0.003901 | 0.0 | 2.91 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.03 Modify | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.11 Other | | 0.01269 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14743 ave 14743 max 14743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14743 Ave neighs/atom = 127.095 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79034 -330.3413 -330.3413 4.4014179 2.7965602 3.4215021 6.9861914 -330.3413 0 79100 -330.3413 -330.3413 -0.20431068 0.022182613 -0.7121843 0.077069651 -330.3413 0 79200 -330.3413 -330.3413 -0.0071808308 0.024353757 -0.050520533 0.0046242838 -330.3413 0 79300 -330.3413 -330.3413 -0.0026982939 -0.0024950449 0.002991909 -0.0085917457 -330.3413 0 79400 -330.3413 -330.3413 9.3835341e-06 -0.00013333815 0.00015327664 8.2121122e-06 -330.3413 0 79500 -330.3413 -330.3413 6.28652e-08 5.4521376e-08 2.9068312e-09 1.3116739e-07 -330.3413 0 79517 -330.3413 -330.3413 4.1515886e-09 -1.0763343e-08 2.8003995e-08 -4.7858865e-09 -330.3413 0 Loop time of 0.439221 on 1 procs for 483 steps with 116 atoms 90.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.341295539 -330.341296346 -330.341296346 Force two-norm initial, final = 0.0107154 3.8101e-11 Force max component initial, final = 0.00865162 3.468e-11 Final line search alpha, max atom move = 1 3.468e-11 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36956 | 0.36956 | 0.36956 | 0.0 | 84.14 Neigh | 0.0019453 | 0.0019453 | 0.0019453 | 0.0 | 0.44 Comm | 0.011737 | 0.011737 | 0.011737 | 0.0 | 2.67 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00055695 | 0.00055695 | 0.00055695 | 0.0 | 0.13 Other | | 0.05533 | | | 12.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79517 -330.34085 -330.34085 2.6207503 1.6951153 2.020551 4.1465845 -330.34085 0 79600 -330.34085 -330.34085 0.060355667 -0.08277244 0.15685292 0.10698652 -330.34085 0 79700 -330.34085 -330.34085 -0.0077333212 -0.011270152 -0.0045530299 -0.0073767814 -330.34085 0 79800 -330.34085 -330.34085 -0.000212681 -0.00019359469 -0.00017603812 -0.00026841019 -330.34085 0 79900 -330.34085 -330.34085 -5.0196423e-06 -7.8476687e-06 -5.943294e-06 -1.2679642e-06 -330.34085 0 79910 -330.34085 -330.34085 1.6825676e-08 1.0741332e-07 -8.396209e-08 2.7025799e-08 -330.34085 0 Loop time of 0.329936 on 1 procs for 393 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.340846712 -330.340847193 -330.340847193 Force two-norm initial, final = 0.00655744 3.58146e-10 Force max component initial, final = 0.0051351 1.3302e-10 Final line search alpha, max atom move = 1 1.3302e-10 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28568 | 0.28568 | 0.28568 | 0.0 | 86.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0097744 | 0.0097744 | 0.0097744 | 0.0 | 2.96 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00046372 | 0.00046372 | 0.00046372 | 0.0 | 0.14 Other | | 0.03395 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 Neighbor 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 : 79910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79910 -330.34071 -330.34071 0.80189695 0.5051384 0.61587161 1.2846808 -330.34071 0 80000 -330.34071 -330.34071 -0.074117254 0.018742944 -0.16216297 -0.078931734 -330.34071 0 80100 -330.34071 -330.34071 -0.018923783 0.0064894134 -0.0012700399 -0.061990723 -330.34071 0 80200 -330.34071 -330.34071 -0.0015957493 -0.0029056353 -0.003329573 0.0014479603 -330.34071 0 80240 -330.34071 -330.34071 -0.00016333361 -0.00014873812 -8.3952951e-05 -0.00025730977 -330.34071 0 Loop time of 0.257558 on 1 procs for 330 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.340706498 -330.340706818 -330.340706818 Force two-norm initial, final = 0.00273508 3.22672e-06 Force max component initial, final = 0.00159094 7.36353e-07 Final line search alpha, max atom move = 1 7.36353e-07 Iterations, force evaluations = 330 660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22432 | 0.22432 | 0.22432 | 0.0 | 87.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0073965 | 0.0073965 | 0.0073965 | 0.0 | 2.87 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.02 Modify | 0.00029445 | 0.00029445 | 0.00029445 | 0.0 | 0.11 Other | | 0.02549 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 Neighbor 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 : 80240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80240 -330.34088 -330.34088 -1.0286686 -0.71247549 -0.79038701 -1.5831434 -330.34088 0 80300 -330.34088 -330.34088 0.029801 0.071183525 0.031026901 -0.012807426 -330.34088 0 80400 -330.34088 -330.34088 -0.003789914 -0.0037353875 -0.0033899722 -0.0042443824 -330.34088 0 80438 -330.34088 -330.34088 -6.8905619e-05 0.00073103251 5.3433422e-05 -0.00099118279 -330.34088 0 Loop time of 0.177944 on 1 procs for 198 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 = -330.340875053 -330.340875382 -330.340875382 Force two-norm initial, final = 0.00311216 3.49127e-06 Force max component initial, final = 0.00196056 1.22748e-06 Final line search alpha, max atom move = 1 1.22748e-06 Iterations, force evaluations = 198 396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1566 | 0.1566 | 0.1566 | 0.0 | 88.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0047517 | 0.0047517 | 0.0047517 | 0.0 | 2.67 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.02 Modify | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.13 Other | | 0.01633 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 Neighbor 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 : 80438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80438 -330.34135 -330.34135 -2.8406219 -1.8935816 -2.1916747 -4.4366093 -330.34135 0 80500 -330.34135 -330.34135 0.048307134 0.20165169 0.091368316 -0.14809861 -330.34135 0 80600 -330.34135 -330.34135 0.00015923468 0.0032215294 0.0034389995 -0.0061828248 -330.34135 0 80700 -330.34135 -330.34135 0.00023228887 -0.00070932971 0.0006142883 0.00079190802 -330.34135 0 80800 -330.34135 -330.34135 -2.7119863e-06 -2.3512066e-05 2.8304197e-05 -1.292809e-05 -330.34135 0 80900 -330.34135 -330.34135 -1.3114904e-09 1.2307697e-09 7.2903507e-09 -1.2455592e-08 -330.34135 0 80901 -330.34135 -330.34135 5.708737e-08 5.3259603e-08 6.6083462e-08 5.1919046e-08 -330.34135 0 Loop time of 0.376953 on 1 procs for 463 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 = -330.34135214 -330.34135265 -330.34135265 Force two-norm initial, final = 0.00702802 1.23911e-10 Force max component initial, final = 0.00549428 8.18372e-11 Final line search alpha, max atom move = 1 8.18372e-11 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32223 | 0.32223 | 0.32223 | 0.0 | 85.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010371 | 0.010371 | 0.010371 | 0.0 | 2.75 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.00048566 | 0.00048566 | 0.00048566 | 0.0 | 0.13 Other | | 0.04377 | | | 11.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3437 ave 3437 max 3437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 Neighbor 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 : 80901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80901 -330.34214 -330.34214 -4.6062323 -2.9782026 -3.5834846 -7.2570097 -330.34214 0 81000 -330.34214 -330.34214 0.12633388 0.058850093 0.3010668 0.019084756 -330.34214 0 81100 -330.34214 -330.34214 -0.044885604 -0.073233467 0.063830012 -0.12525336 -330.34214 0 81200 -330.34214 -330.34214 -0.10733237 -0.22127823 -0.13833832 0.03761945 -330.34214 0 81300 -330.34214 -330.34214 -2.5641394e-05 -0.00010150759 -1.4359734e-08 2.4597769e-05 -330.34214 0 81400 -330.34214 -330.34214 4.142693e-07 2.6703536e-07 5.8863682e-07 3.8713572e-07 -330.34214 0 81462 -330.34214 -330.34214 2.2137839e-09 1.4396894e-09 1.3985509e-09 3.8031115e-09 -330.34214 0 Loop time of 0.449726 on 1 procs for 561 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.342137111 -330.342137967 -330.342137967 Force two-norm initial, final = 0.0111663 1.7057e-11 Force max component initial, final = 0.00898703 4.70974e-12 Final line search alpha, max atom move = 1 4.70974e-12 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38745 | 0.38745 | 0.38745 | 0.0 | 86.15 Neigh | 0.0025401 | 0.0025401 | 0.0025401 | 0.0 | 0.56 Comm | 0.013339 | 0.013339 | 0.013339 | 0.0 | 2.97 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00061631 | 0.00061631 | 0.00061631 | 0.0 | 0.14 Other | | 0.04569 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3437 ave 3437 max 3437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14743 ave 14743 max 14743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14743 Ave neighs/atom = 127.095 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81462 -330.34323 -330.34323 -6.2990013 -3.9064695 -4.9604866 -10.030048 -330.34323 0 81500 -330.34323 -330.34323 0.10697316 1.338368 -0.65300569 -0.36444288 -330.34323 0 81600 -330.34323 -330.34323 -0.58143941 -0.57691558 -0.47579699 -0.69160565 -330.34323 0 81700 -330.34323 -330.34323 0.028182792 -0.028680791 0.09075612 0.022473046 -330.34323 0 81770 -330.34323 -330.34323 -0.065336899 -0.10284362 -0.064641096 -0.028525979 -330.34323 0 Loop time of 0.241195 on 1 procs for 308 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.343228832 -330.343230189 -330.343230189 Force two-norm initial, final = 0.0152399 0.000163537 Force max component initial, final = 0.0124211 0.00012736 Final line search alpha, max atom move = 1 0.00012736 Iterations, force evaluations = 308 616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20844 | 0.20844 | 0.20844 | 0.0 | 86.42 Neigh | 0.0013163 | 0.0013163 | 0.0013163 | 0.0 | 0.55 Comm | 0.0071995 | 0.0071995 | 0.0071995 | 0.0 | 2.98 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.02 Modify | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 0.12 Other | | 0.02389 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3437 ave 3437 max 3437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81770 -330.34463 -330.34463 -7.9604357 -4.7300493 -6.3824228 -12.768835 -330.34463 0 81800 -330.34463 -330.34463 1.1059086 2.0130928 0.89929645 0.40533662 -330.34463 0 81900 -330.34463 -330.34463 -0.079848226 -0.70712652 -0.024297294 0.49187913 -330.34463 0 82000 -330.34463 -330.34463 -0.019812724 0.042157657 -0.10401552 0.0024196958 -330.34463 0 82100 -330.34463 -330.34463 0.093922467 0.032427907 0.18661151 0.06272798 -330.34463 0 82200 -330.34463 -330.34463 0.00011966509 -0.0053023487 0.005298775 0.00036256893 -330.34463 0 82299 -330.34463 -330.34463 -0.00012338301 -0.00028563034 0.00012823444 -0.00021275312 -330.34463 0 Loop time of 0.469178 on 1 procs for 529 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 = -330.34462558 -330.344627586 -330.344627586 Force two-norm initial, final = 0.0192811 4.72337e-07 Force max component initial, final = 0.0158127 3.53717e-07 Final line search alpha, max atom move = 1 3.53717e-07 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41423 | 0.41423 | 0.41423 | 0.0 | 88.29 Neigh | 0.0013599 | 0.0013599 | 0.0013599 | 0.0 | 0.29 Comm | 0.012141 | 0.012141 | 0.012141 | 0.0 | 2.59 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00054169 | 0.00054169 | 0.00054169 | 0.0 | 0.12 Other | | 0.04082 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82299 -330.34632 -330.34632 -9.377231 -5.098136 -7.6523959 -15.381161 -330.34632 0 82300 -330.34633 -330.34633 1.6299892 4.4481564 2.7054215 -2.2636103 -330.34633 0 82400 -330.34633 -330.34633 -0.79351136 -0.54076443 -0.64586925 -1.1939004 -330.34633 0 82500 -330.34633 -330.34633 -0.05591434 0.048340751 0.018187373 -0.23427114 -330.34633 0 82600 -330.34633 -330.34633 0.019247031 0.076756138 0.0092495331 -0.028264577 -330.34633 0 82700 -330.34633 -330.34633 0.0048079007 0.0051435621 0.0048995799 0.0043805602 -330.34633 0 82800 -330.34633 -330.34633 8.8348757e-07 6.9106235e-06 6.41647e-06 -1.0676631e-05 -330.34633 0 82900 -330.34633 -330.34633 -1.0331794e-08 -1.0291814e-08 2.8107602e-09 -2.3514329e-08 -330.34633 0 82934 -330.34633 -330.34633 -5.2455326e-09 -5.4242732e-09 -7.3382703e-09 -2.9740544e-09 -330.34633 0 Loop time of 0.957069 on 1 procs for 635 steps with 116 atoms 54.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.346324938 -330.346327714 -330.346327714 Force two-norm initial, final = 0.0229535 1.94316e-11 Force max component initial, final = 0.0190476 9.0874e-12 Final line search alpha, max atom move = 1 9.0874e-12 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87011 | 0.87011 | 0.87011 | 0.0 | 90.91 Neigh | 0.0018592 | 0.0018592 | 0.0018592 | 0.0 | 0.19 Comm | 0.03046 | 0.03046 | 0.03046 | 0.0 | 3.18 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.00068426 | 0.00068426 | 0.00068426 | 0.0 | 0.07 Other | | 0.05379 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 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 : 82934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82934 -330.34832 -330.34832 -10.726502 -5.2829984 -8.9600707 -17.936436 -330.34832 0 83000 -330.34833 -330.34833 0.21973849 0.28140163 0.22361698 0.15419685 -330.34833 0 83100 -330.34833 -330.34833 0.017607726 0.014228793 0.017257486 0.021336899 -330.34833 0 83200 -330.34833 -330.34833 0.00019447277 0.00093128443 0.0004167448 -0.00076461092 -330.34833 0 83240 -330.34833 -330.34833 0.0019127987 8.1458278e-05 0.0019446025 0.0037123354 -330.34833 0 Loop time of 0.405518 on 1 procs for 306 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 = -330.348323631 -330.348327291 -330.348327291 Force two-norm initial, final = 0.0265444 5.20953e-06 Force max component initial, final = 0.0222117 4.5972e-06 Final line search alpha, max atom move = 1 4.5972e-06 Iterations, force evaluations = 306 612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3766 | 0.3766 | 0.3766 | 0.0 | 92.87 Neigh | 0.0006547 | 0.0006547 | 0.0006547 | 0.0 | 0.16 Comm | 0.0064754 | 0.0064754 | 0.0064754 | 0.0 | 1.60 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.01 Modify | 0.00030446 | 0.00030446 | 0.00030446 | 0.0 | 0.08 Other | | 0.02143 | | | 5.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 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 : 83240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83240 -330.35062 -330.35062 -11.929783 -5.1574971 -10.236662 -20.395191 -330.35062 0 83300 -330.35062 -330.35062 0.18455682 0.5002058 0.19591953 -0.14245486 -330.35062 0 83400 -330.35062 -330.35062 -0.048156938 -0.037881276 -0.01819953 -0.08839001 -330.35062 0 83500 -330.35062 -330.35062 0.034414603 0.029092329 0.047945946 0.026205532 -330.35062 0 83600 -330.35062 -330.35062 5.5227034e-06 4.9698605e-05 -1.1062504e-05 -2.2067991e-05 -330.35062 0 83700 -330.35062 -330.35062 1.1973891e-06 1.4736328e-06 7.8328374e-07 1.3352508e-06 -330.35062 0 83800 -330.35062 -330.35062 -2.2896231e-08 -2.0818505e-08 -3.6302988e-08 -1.15672e-08 -330.35062 0 83811 -330.35062 -330.35062 2.4817552e-09 -2.2227155e-09 4.5286082e-09 5.139373e-09 -330.35062 0 Loop time of 0.443797 on 1 procs for 571 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.350617437 -330.350622075 -330.350622075 Force two-norm initial, final = 0.0299461 1.56155e-11 Force max component initial, final = 0.0252563 6.36431e-12 Final line search alpha, max atom move = 1 6.36431e-12 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38475 | 0.38475 | 0.38475 | 0.0 | 86.70 Neigh | 0.0016489 | 0.0016489 | 0.0016489 | 0.0 | 0.37 Comm | 0.012948 | 0.012948 | 0.012948 | 0.0 | 2.92 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.03 Modify | 0.00055885 | 0.00055885 | 0.00055885 | 0.0 | 0.13 Other | | 0.04377 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 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 : 83811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83811 -330.3532 -330.3532 -12.983975 -4.7086521 -11.485401 -22.757872 -330.3532 0 83900 -330.35321 -330.35321 -0.22552238 -0.24340679 -0.75987022 0.32670987 -330.35321 0 84000 -330.35321 -330.35321 -0.082171855 -0.34915691 0.15677838 -0.054137033 -330.35321 0 84100 -330.35321 -330.35321 -0.036548566 -0.19578842 0.014331153 0.071811565 -330.35321 0 84200 -330.35321 -330.35321 -0.0045211196 -0.002811619 -0.0029480308 -0.0078037091 -330.35321 0 84300 -330.35321 -330.35321 2.2626154e-05 1.3416825e-05 1.2662561e-05 4.1799076e-05 -330.35321 0 84400 -330.35321 -330.35321 -2.3058179e-06 -2.2204567e-06 -1.913517e-06 -2.7834801e-06 -330.35321 0 84440 -330.35321 -330.35321 -9.0027117e-09 -2.4126793e-08 -1.3668773e-08 1.078743e-08 -330.35321 0 Loop time of 0.501807 on 1 procs for 629 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 = -330.353201052 -330.353206743 -330.353206743 Force two-norm initial, final = 0.0331792 4.55365e-11 Force max component initial, final = 0.0281818 2.98766e-11 Final line search alpha, max atom move = 1 2.98766e-11 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43554 | 0.43554 | 0.43554 | 0.0 | 86.79 Neigh | 0.0029562 | 0.0029562 | 0.0029562 | 0.0 | 0.59 Comm | 0.014384 | 0.014384 | 0.014384 | 0.0 | 2.87 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.0006361 | 0.0006361 | 0.0006361 | 0.0 | 0.13 Other | | 0.04819 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14731 ave 14731 max 14731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14731 Ave neighs/atom = 126.991 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 : 84440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84440 -330.35607 -330.35607 -13.881006 -3.9359694 -12.699493 -25.007555 -330.35607 0 84500 -330.35607 -330.35607 0.13837072 -1.1879416 0.57752374 1.0255301 -330.35607 0 84600 -330.35607 -330.35607 -0.034933445 -0.033229115 -0.035738058 -0.035833162 -330.35607 0 84700 -330.35607 -330.35607 0.0051442528 0.0019501529 0.0056246875 0.007857918 -330.35607 0 84800 -330.35607 -330.35607 -2.3702411e-05 0.0014520863 -0.0016106383 8.7444802e-05 -330.35607 0 84834 -330.35607 -330.35607 -1.2178499e-05 -0.00040450643 0.00041171529 -4.3744357e-05 -330.35607 0 Loop time of 0.377506 on 1 procs for 394 steps with 116 atoms 82.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.356068013 -330.356074814 -330.356074814 Force two-norm initial, final = 0.0362491 7.19425e-07 Force max component initial, final = 0.0309672 5.09826e-07 Final line search alpha, max atom move = 1 5.09826e-07 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33377 | 0.33377 | 0.33377 | 0.0 | 88.41 Neigh | 0.0036244 | 0.0036244 | 0.0036244 | 0.0 | 0.96 Comm | 0.0093007 | 0.0093007 | 0.0093007 | 0.0 | 2.46 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.02 Modify | 0.00039744 | 0.00039744 | 0.00039744 | 0.0 | 0.11 Other | | 0.03032 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3432 ave 3432 max 3432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 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 : 84834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84834 -330.35921 -330.35921 -14.625721 -2.851423 -13.880429 -27.145311 -330.35921 0 84900 -330.35922 -330.35922 -0.093858115 -0.33752244 -0.17458397 0.23053206 -330.35922 0 85000 -330.35922 -330.35922 -0.095637747 -0.26794006 0.10345984 -0.12243302 -330.35922 0 85100 -330.35922 -330.35922 -0.17590164 0.14903848 -0.20981289 -0.46693051 -330.35922 0 85200 -330.35922 -330.35922 -0.020749001 -0.043244589 0.010030657 -0.029033072 -330.35922 0 85300 -330.35922 -330.35922 3.3574326e-05 -0.0001151308 0.00033418868 -0.0001183349 -330.35922 0 85400 -330.35922 -330.35922 1.0802426e-05 0.00010121012 -5.0741538e-06 -6.3728685e-05 -330.35922 0 85500 -330.35922 -330.35922 3.9452215e-06 2.1788049e-06 5.6240901e-06 4.0327695e-06 -330.35922 0 85600 -330.35922 -330.35922 -1.3772666e-07 -1.214125e-07 -1.4472525e-07 -1.4704223e-07 -330.35922 0 85658 -330.35922 -330.35922 3.0743769e-08 2.0885693e-08 3.8976654e-08 3.2368961e-08 -330.35922 0 Loop time of 0.730719 on 1 procs for 824 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 = -330.359210644 -330.359218597 -330.359218597 Force two-norm initial, final = 0.0391891 6.82143e-11 Force max component initial, final = 0.033614 4.82641e-11 Final line search alpha, max atom move = 1 4.82641e-11 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64294 | 0.64294 | 0.64294 | 0.0 | 87.99 Neigh | 0.0021803 | 0.0021803 | 0.0021803 | 0.0 | 0.30 Comm | 0.018751 | 0.018751 | 0.018751 | 0.0 | 2.57 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.00080657 | 0.00080657 | 0.00080657 | 0.0 | 0.11 Other | | 0.06588 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3432 ave 3432 max 3432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 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 : 85658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85658 -330.36262 -330.36262 -15.224897 -1.476942 -15.029507 -29.168242 -330.36262 0 85700 -330.36263 -330.36263 1.3964884 1.3452231 1.4915204 1.3527216 -330.36263 0 85800 -330.36263 -330.36263 -0.014760916 0.54279989 -0.025072115 -0.56201052 -330.36263 0 85900 -330.36263 -330.36263 0.52259366 0.57575103 0.37640461 0.61562533 -330.36263 0 86000 -330.36263 -330.36263 -0.050555886 -0.046596707 -0.12405818 0.01898723 -330.36263 0 86100 -330.36263 -330.36263 0.00040531104 0.00069538333 -0.00034114747 0.00086169726 -330.36263 0 86200 -330.36263 -330.36263 5.2649333e-06 1.10258e-05 5.3691953e-06 -6.0019591e-07 -330.36263 0 86222 -330.36263 -330.36263 1.1555508e-06 2.411655e-06 8.0322543e-07 2.5177201e-07 -330.36263 0 Loop time of 0.467653 on 1 procs for 564 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 = -330.362620049 -330.362629182 -330.362629182 Force two-norm initial, final = 0.0420292 3.53801e-09 Force max component initial, final = 0.0361185 2.98625e-09 Final line search alpha, max atom move = 1 2.98625e-09 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40269 | 0.40269 | 0.40269 | 0.0 | 86.11 Neigh | 0.001992 | 0.001992 | 0.001992 | 0.0 | 0.43 Comm | 0.013685 | 0.013685 | 0.013685 | 0.0 | 2.93 Output | 0.00011158 | 0.00011158 | 0.00011158 | 0.0 | 0.02 Modify | 0.00061107 | 0.00061107 | 0.00061107 | 0.0 | 0.13 Other | | 0.04856 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3439 ave 3439 max 3439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86222 -330.36629 -330.36629 -15.690167 0.15379457 -16.146844 -31.077451 -330.36629 0 86300 -330.3663 -330.3663 0.17959702 1.0121247 -0.63609591 0.16276224 -330.3663 0 86400 -330.3663 -330.3663 0.0052766456 0.0062636982 -0.0077921356 0.017358374 -330.3663 0 86467 -330.3663 -330.3663 -5.2956254e-05 -5.0641891e-05 -6.0159979e-05 -4.8066892e-05 -330.3663 0 Loop time of 0.195001 on 1 procs for 245 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 = -330.366286144 -330.366296472 -330.366296472 Force two-norm initial, final = 0.0448006 2.37986e-07 Force max component initial, final = 0.038482 7.44929e-08 Final line search alpha, max atom move = 1 7.44929e-08 Iterations, force evaluations = 245 490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16448 | 0.16448 | 0.16448 | 0.0 | 84.35 Neigh | 0.0017068 | 0.0017068 | 0.0017068 | 0.0 | 0.88 Comm | 0.0056894 | 0.0056894 | 0.0056894 | 0.0 | 2.92 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.02 Modify | 0.00024629 | 0.00024629 | 0.00024629 | 0.0 | 0.13 Other | | 0.02283 | | | 11.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3439 ave 3439 max 3439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86467 -330.3702 -330.3702 -16.036257 2.0012625 -17.234664 -32.875369 -330.3702 0 86500 -330.37021 -330.37021 0.55708027 0.10177006 1.2225991 0.34687164 -330.37021 0 86600 -330.37021 -330.37021 -0.012042241 0.037695993 -0.023308466 -0.050514249 -330.37021 0 86700 -330.37021 -330.37021 0.0017679841 0.0018919901 0.0022634133 0.0011485487 -330.37021 0 86716 -330.37021 -330.37021 0.0016686645 0.0054283941 0.006012451 -0.0064348514 -330.37021 0 Loop time of 0.202662 on 1 procs for 249 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 = -330.370197724 -330.370209254 -330.370209254 Force two-norm initial, final = 0.0475308 1.28911e-05 Force max component initial, final = 0.0407077 7.96795e-06 Final line search alpha, max atom move = 1 7.96795e-06 Iterations, force evaluations = 249 498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17338 | 0.17338 | 0.17338 | 0.0 | 85.55 Neigh | 0.0025513 | 0.0025513 | 0.0025513 | 0.0 | 1.26 Comm | 0.0062728 | 0.0062728 | 0.0062728 | 0.0 | 3.10 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.03 Modify | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.12 Other | | 0.02015 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3439 ave 3439 max 3439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 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 : 86716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86716 -330.37434 -330.37434 -16.277104 4.0266314 -18.28831 -34.569632 -330.37434 0 86800 -330.37436 -330.37436 0.25830907 0.52061802 0.090924332 0.16338487 -330.37436 0 86900 -330.37436 -330.37436 0.058856433 0.070361233 -0.04445595 0.15066402 -330.37436 0 87000 -330.37436 -330.37436 0.066979823 0.078041926 0.025599875 0.09729767 -330.37436 0 87100 -330.37436 -330.37436 0.0083244051 -0.0098894396 0.036617494 -0.0017548396 -330.37436 0 87200 -330.37436 -330.37436 -2.4852401e-05 0.00030124729 -0.00028987533 -8.5929161e-05 -330.37436 0 87300 -330.37436 -330.37436 -4.8765989e-06 -5.9444775e-06 2.2886549e-06 -1.0973974e-05 -330.37436 0 87400 -330.37436 -330.37436 2.361487e-10 5.5099003e-09 3.3695825e-09 -8.1710368e-09 -330.37436 0 87500 -330.37436 -330.37436 1.4321155e-09 1.5148781e-09 1.8023687e-09 9.7909954e-10 -330.37436 0 87505 -330.37436 -330.37436 -2.0423076e-09 1.6505228e-09 -5.1556212e-09 -2.6218244e-09 -330.37436 0 Loop time of 0.760975 on 1 procs for 789 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 = -330.374342565 -330.374355291 -330.374355291 Force two-norm initial, final = 0.0502413 8.02724e-12 Force max component initial, final = 0.042805 6.38374e-12 Final line search alpha, max atom move = 1 6.38374e-12 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66322 | 0.66322 | 0.66322 | 0.0 | 87.15 Neigh | 0.0029008 | 0.0029008 | 0.0029008 | 0.0 | 0.38 Comm | 0.020371 | 0.020371 | 0.020371 | 0.0 | 2.68 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.02 Modify | 0.00082231 | 0.00082231 | 0.00082231 | 0.0 | 0.11 Other | | 0.07351 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3433 ave 3433 max 3433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 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 : 87505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87505 -330.37871 -330.37871 -16.435346 6.1663962 -19.328109 -36.144324 -330.37871 0 87600 -330.37872 -330.37872 -0.75528986 -0.11035336 -1.9392553 -0.21626092 -330.37872 0 87700 -330.37872 -330.37872 -0.58079671 -0.93720361 -0.14501805 -0.66016846 -330.37872 0 87800 -330.37872 -330.37872 -0.086433267 0.054112268 -0.19039957 -0.1230125 -330.37872 0 87900 -330.37872 -330.37872 0.00082501875 0.013585828 -0.0036196593 -0.0074911124 -330.37872 0 88000 -330.37872 -330.37872 5.3487319e-05 0.00020770179 4.7674051e-05 -9.491389e-05 -330.37872 0 88100 -330.37872 -330.37872 5.8768105e-07 1.0683989e-06 4.8980964e-07 2.0483463e-07 -330.37872 0 88185 -330.37872 -330.37872 8.8469105e-08 6.9017058e-08 1.0526317e-07 9.1127092e-08 -330.37872 0 Loop time of 0.795214 on 1 procs for 680 steps with 116 atoms 66.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.37870753 -330.378721446 -330.378721446 Force two-norm initial, final = 0.0529296 1.97274e-10 Force max component initial, final = 0.0447541 1.30336e-10 Final line search alpha, max atom move = 1 1.30336e-10 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67482 | 0.67482 | 0.67482 | 0.0 | 84.86 Neigh | 0.0042341 | 0.0042341 | 0.0042341 | 0.0 | 0.53 Comm | 0.025725 | 0.025725 | 0.025725 | 0.0 | 3.23 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.01 Modify | 0.00070548 | 0.00070548 | 0.00070548 | 0.0 | 0.09 Other | | 0.08962 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3433 ave 3433 max 3433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 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 : 88185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88185 -330.38328 -330.38328 -16.524644 8.3867023 -20.338227 -37.622408 -330.38328 0 88200 -330.38329 -330.38329 -3.6265746 -5.6770755 1.514171 -6.7168193 -330.38329 0 88300 -330.38329 -330.38329 -0.74426757 -1.0016114 -0.38003313 -0.85115821 -330.38329 0 88400 -330.38329 -330.38329 -0.28619787 -0.11919526 -0.63841068 -0.10098766 -330.38329 0 88500 -330.38329 -330.38329 -0.24444037 -0.20417711 -0.37523932 -0.15390467 -330.38329 0 88600 -330.38329 -330.38329 -0.032837942 -0.045905291 -0.031218598 -0.021389936 -330.38329 0 88700 -330.38329 -330.38329 -0.01026444 -0.024243058 -0.0066336718 8.340808e-05 -330.38329 0 88800 -330.38329 -330.38329 -0.00070447939 -0.0018443713 0.0013748286 -0.0016438955 -330.38329 0 88815 -330.38329 -330.38329 0.004932266 0.0043608696 0.0071483362 0.0032875923 -330.38329 0 Loop time of 0.700981 on 1 procs for 630 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 = -330.383278715 -330.383293801 -330.383293801 Force two-norm initial, final = 0.055609 1.12105e-05 Force max component initial, final = 0.0465835 8.85088e-06 Final line search alpha, max atom move = 1 8.85088e-06 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59366 | 0.59366 | 0.59366 | 0.0 | 84.69 Neigh | 0.0078826 | 0.0078826 | 0.0078826 | 0.0 | 1.12 Comm | 0.032059 | 0.032059 | 0.032059 | 0.0 | 4.57 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.000633 | 0.000633 | 0.000633 | 0.0 | 0.09 Other | | 0.06661 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3440 ave 3440 max 3440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 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 : 88815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88815 -330.38804 -330.38804 -16.562089 10.62958 -21.31946 -38.996388 -330.38804 0 88900 -330.38806 -330.38806 1.2150912 1.5726971 1.8900531 0.18252328 -330.38806 0 89000 -330.38806 -330.38806 0.18033039 0.55352192 -0.1293395 0.11680876 -330.38806 0 89100 -330.38806 -330.38806 0.56351128 0.47043928 0.37888883 0.84120572 -330.38806 0 89200 -330.38806 -330.38806 -0.03009119 -0.031158921 -0.022747427 -0.036367222 -330.38806 0 89300 -330.38806 -330.38806 -0.0071316423 -0.002265108 -0.015473517 -0.0036563015 -330.38806 0 89400 -330.38806 -330.38806 -6.8102103e-05 -0.00043182894 -1.1999439e-05 0.00023952207 -330.38806 0 89500 -330.38806 -330.38806 -1.6607228e-05 -8.1986182e-06 -3.2706798e-06 -3.8352387e-05 -330.38806 0 89600 -330.38806 -330.38806 -5.1088933e-07 -7.4871517e-07 -4.3303636e-07 -3.5091647e-07 -330.38806 0 89629 -330.38806 -330.38806 1.1645432e-08 -4.532661e-08 -8.4525111e-08 1.6478802e-07 -330.38806 0 Loop time of 1.01342 on 1 procs for 814 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 = -330.388041516 -330.388057751 -330.388057751 Force two-norm initial, final = 0.0582569 2.38846e-10 Force max component initial, final = 0.0482839 2.04037e-10 Final line search alpha, max atom move = 1 2.04037e-10 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87807 | 0.87807 | 0.87807 | 0.0 | 86.64 Neigh | 0.0048745 | 0.0048745 | 0.0048745 | 0.0 | 0.48 Comm | 0.022463 | 0.022463 | 0.022463 | 0.0 | 2.22 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.01 Modify | 0.00084472 | 0.00084472 | 0.00084472 | 0.0 | 0.08 Other | | 0.107 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3440 ave 3440 max 3440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14751 Ave neighs/atom = 127.164 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 : 89629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89629 -330.39298 -330.39298 -16.576167 12.842778 -22.294563 -40.276714 -330.39298 0 89700 -330.393 -330.393 0.55695642 1.416284 -0.23255494 0.48714019 -330.393 0 89800 -330.393 -330.393 0.56405688 -0.23808342 0.98429535 0.9459587 -330.393 0 89900 -330.393 -330.393 0.18447333 0.33194175 0.30108658 -0.079608338 -330.393 0 90000 -330.393 -330.393 0.011975721 0.051005121 -0.028920235 0.013842278 -330.393 0 90100 -330.393 -330.393 0.0047258116 0.0031497522 0.0062686871 0.0047589955 -330.393 0 90200 -330.393 -330.393 0.00044654924 -0.00086047464 0.0018936186 0.00030650371 -330.393 0 90300 -330.393 -330.393 0.00016034149 -0.0010071387 0.0015285372 -4.0374033e-05 -330.393 0 90400 -330.393 -330.393 9.0286763e-09 -1.6352391e-08 -5.5496934e-09 4.8988113e-08 -330.393 0 90500 -330.393 -330.393 5.6063404e-09 6.439133e-09 -2.351656e-09 1.2731544e-08 -330.393 0 90509 -330.393 -330.393 -9.2202249e-10 -5.1738315e-10 -1.6588901e-09 -5.8979426e-10 -330.393 0 Loop time of 0.957314 on 1 procs for 880 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 = -330.39298074 -330.392998091 -330.392998091 Force two-norm initial, final = 0.0608735 3.15234e-12 Force max component initial, final = 0.0498684 2.05393e-12 Final line search alpha, max atom move = 1 2.05393e-12 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83073 | 0.83073 | 0.83073 | 0.0 | 86.78 Neigh | 0.0027139 | 0.0027139 | 0.0027139 | 0.0 | 0.28 Comm | 0.028908 | 0.028908 | 0.028908 | 0.0 | 3.02 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00084376 | 0.00084376 | 0.00084376 | 0.0 | 0.09 Other | | 0.09396 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3440 ave 3440 max 3440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14759 ave 14759 max 14759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14759 Ave neighs/atom = 127.233 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 : 90509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90509 -330.39808 -330.39808 -16.535724 15.008428 -23.221525 -41.394074 -330.39808 0 90600 -330.3981 -330.3981 0.070206023 0.30219691 0.17258851 -0.26416735 -330.3981 0 90652 -330.3981 -330.3981 0.00071653785 0.0011804644 -0.002154199 0.0031233481 -330.3981 0 Loop time of 0.167852 on 1 procs for 143 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 = -330.398080705 -330.398099123 -330.398099123 Force two-norm initial, final = 0.0633437 2.53652e-05 Force max component initial, final = 0.051251 5.63625e-06 Final line search alpha, max atom move = 1 5.63625e-06 Iterations, force evaluations = 143 286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13839 | 0.13839 | 0.13839 | 0.0 | 82.45 Neigh | 0.013737 | 0.013737 | 0.013737 | 0.0 | 8.18 Comm | 0.0033414 | 0.0033414 | 0.0033414 | 0.0 | 1.99 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.01 Modify | 0.00012946 | 0.00012946 | 0.00012946 | 0.0 | 0.08 Other | | 0.01224 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3434 ave 3434 max 3434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 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 : 90652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90652 -330.40333 -330.40333 -16.48593 17.085845 -24.13339 -42.410244 -330.40333 0 90700 -330.40334 -330.40334 -2.4433587 -4.6726279 -3.0553465 0.3978983 -330.40334 0 90800 -330.40334 -330.40334 0.12817484 0.11785826 0.06383649 0.20282977 -330.40334 0 90900 -330.40334 -330.40334 0.039859 0.026597782 0.053501791 0.039477426 -330.40334 0 91000 -330.40334 -330.40334 0.062312663 0.04706911 0.086080438 0.053788441 -330.40334 0 91100 -330.40334 -330.40334 0.0059553288 0.0069404484 0.0059755338 0.0049500042 -330.40334 0 91103 -330.40334 -330.40334 -0.00098856589 -0.0012911952 -0.00062240745 -0.001052095 -330.40334 0 Loop time of 0.530262 on 1 procs for 451 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 = -330.403325297 -330.403344725 -330.403344725 Force two-norm initial, final = 0.0657311 2.5138e-06 Force max component initial, final = 0.0525083 1.59857e-06 Final line search alpha, max atom move = 1 1.59857e-06 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44266 | 0.44266 | 0.44266 | 0.0 | 83.48 Neigh | 0.023474 | 0.023474 | 0.023474 | 0.0 | 4.43 Comm | 0.011379 | 0.011379 | 0.011379 | 0.0 | 2.15 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00047994 | 0.00047994 | 0.00047994 | 0.0 | 0.09 Other | | 0.05218 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3434 ave 3434 max 3434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14774 ave 14774 max 14774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14774 Ave neighs/atom = 127.362 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 : 91103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91103 -330.4087 -330.4087 -16.455022 19.044695 -25.038772 -43.37099 -330.4087 0 91200 -330.40872 -330.40872 -0.13011161 0.63750916 -0.95297988 -0.07486411 -330.40872 0 91300 -330.40872 -330.40872 -0.25694107 -0.11069202 -0.79020411 0.13007291 -330.40872 0 91400 -330.40872 -330.40872 0.17585567 0.14839532 0.34598698 0.033184718 -330.40872 0 91500 -330.40872 -330.40872 0.00087530192 -0.0079533975 -0.0022572329 0.012836536 -330.40872 0 91572 -330.40872 -330.40872 0.00018384622 -0.00032101686 0.00063119608 0.00024135944 -330.40872 0 Loop time of 0.566997 on 1 procs for 469 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 = -330.408698035 -330.408718361 -330.408718361 Force two-norm initial, final = 0.0680566 9.4304e-07 Force max component initial, final = 0.053697 7.81473e-07 Final line search alpha, max atom move = 1 7.81473e-07 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51198 | 0.51198 | 0.51198 | 0.0 | 90.30 Neigh | 0.0068815 | 0.0068815 | 0.0068815 | 0.0 | 1.21 Comm | 0.011402 | 0.011402 | 0.011402 | 0.0 | 2.01 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.01 Modify | 0.00049877 | 0.00049877 | 0.00049877 | 0.0 | 0.09 Other | | 0.03617 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3434 ave 3434 max 3434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14775 ave 14775 max 14775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14775 Ave neighs/atom = 127.371 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 : 91572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91572 -330.41418 -330.41418 -16.445007 20.880757 -25.945568 -44.27021 -330.41418 0 91600 -330.4142 -330.4142 9.651658 2.9181017 14.408789 11.628083 -330.4142 0 91700 -330.4142 -330.4142 0.13146437 0.037208018 0.23012901 0.12705608 -330.4142 0 91800 -330.4142 -330.4142 0.0022682428 0.030518766 0.025089053 -0.048803091 -330.4142 0 91808 -330.4142 -330.4142 0.0022867692 0.0022671456 0.0079083899 -0.0033152278 -330.4142 0 Loop time of 0.272292 on 1 procs for 236 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 = -330.414181918 -330.414203147 -330.414203147 Force two-norm initial, final = 0.0703107 1.9062e-05 Force max component initial, final = 0.0548094 9.79109e-06 Final line search alpha, max atom move = 1 9.79109e-06 Iterations, force evaluations = 236 472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21976 | 0.21976 | 0.21976 | 0.0 | 80.71 Neigh | 0.0090554 | 0.0090554 | 0.0090554 | 0.0 | 3.33 Comm | 0.0061474 | 0.0061474 | 0.0061474 | 0.0 | 2.26 Output | 5.0306e-05 | 5.0306e-05 | 5.0306e-05 | 0.0 | 0.02 Modify | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.09 Other | | 0.03704 | | | 13.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3441 ave 3441 max 3441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14775 ave 14775 max 14775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14775 Ave neighs/atom = 127.371 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 : 91808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91808 -330.41976 -330.41976 -16.459216 22.587205 -26.848581 -45.116272 -330.41976 0 91900 -330.41978 -330.41978 -0.2662711 -1.9716336 0.23611038 0.93670995 -330.41978 0 92000 -330.41978 -330.41978 -0.12372906 -0.29986478 -0.27931222 0.20798983 -330.41978 0 92100 -330.41978 -330.41978 -0.024752613 -0.14160877 0.1701833 -0.10283237 -330.41978 0 92200 -330.41978 -330.41978 0.00024222194 0.0027619179 0.007618102 -0.0096533541 -330.41978 0 92300 -330.41978 -330.41978 -4.3033948e-06 0.00013874257 -0.00027320717 0.00012155442 -330.41978 0 92400 -330.41978 -330.41978 1.160607e-07 2.878348e-06 7.3942746e-06 -9.9244406e-06 -330.41978 0 92500 -330.41978 -330.41978 3.1523101e-09 4.076711e-09 -3.2321273e-09 8.6123468e-09 -330.41978 0 92575 -330.41978 -330.41978 1.7331033e-08 2.0385102e-08 1.884569e-08 1.2762307e-08 -330.41978 0 Loop time of 0.913071 on 1 procs for 767 steps with 116 atoms 64.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.419759662 -330.419781798 -330.419781798 Force two-norm initial, final = 0.0724819 3.83971e-11 Force max component initial, final = 0.0558559 2.52364e-11 Final line search alpha, max atom move = 1 2.52364e-11 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76427 | 0.76427 | 0.76427 | 0.0 | 83.70 Neigh | 0.01893 | 0.01893 | 0.01893 | 0.0 | 2.07 Comm | 0.019717 | 0.019717 | 0.019717 | 0.0 | 2.16 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00072122 | 0.00072122 | 0.00072122 | 0.0 | 0.08 Other | | 0.1093 | | | 11.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3441 ave 3441 max 3441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14775 ave 14775 max 14775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14775 Ave neighs/atom = 127.371 Neighbor list builds = 18 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 : 92575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92575 -330.42541 -330.42541 -16.497889 24.158148 -27.766509 -45.885306 -330.42541 0 92600 -330.42543 -330.42543 0.26963746 -1.6028765 -0.51079515 2.9225841 -330.42543 0 92700 -330.42544 -330.42544 0.19082166 0.096498575 0.029930195 0.44603622 -330.42544 0 92800 -330.42544 -330.42544 -0.022669213 -0.0032164151 0.022478295 -0.087269519 -330.42544 0 92832 -330.42544 -330.42544 -0.07092568 -0.072616964 -0.062243547 -0.077916528 -330.42544 0 Loop time of 0.364615 on 1 procs for 257 steps with 116 atoms 55.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.425413721 -330.425436632 -330.425436632 Force two-norm initial, final = 0.0745452 0.000168894 Force max component initial, final = 0.0568071 9.64643e-05 Final line search alpha, max atom move = 1 9.64643e-05 Iterations, force evaluations = 257 514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30494 | 0.30494 | 0.30494 | 0.0 | 83.63 Neigh | 0.0070815 | 0.0070815 | 0.0070815 | 0.0 | 1.94 Comm | 0.006371 | 0.006371 | 0.006371 | 0.0 | 1.75 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.02 Modify | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.07 Other | | 0.0459 | | | 12.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3435 ave 3435 max 3435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14786 ave 14786 max 14786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14786 Ave neighs/atom = 127.466 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 : 92832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92832 -330.43113 -330.43113 -16.624547 25.530755 -28.739969 -46.664428 -330.43113 0 92900 -330.43115 -330.43115 -0.22039394 0.097458149 -0.16315096 -0.59548901 -330.43115 0 93000 -330.43115 -330.43115 0.018674895 0.03021043 -0.011829457 0.037643712 -330.43115 0 93100 -330.43115 -330.43115 9.8253249e-05 -0.00013521294 -0.00021113069 0.00064110338 -330.43115 0 93200 -330.43115 -330.43115 -0.00038601085 -0.00036326582 -0.00032425135 -0.00047051537 -330.43115 0 93300 -330.43115 -330.43115 3.1527196e-09 -5.7083127e-09 8.2583897e-09 6.9080817e-09 -330.43115 0 93336 -330.43115 -330.43115 1.6043142e-09 8.1403709e-09 -6.5169287e-10 -2.6757353e-09 -330.43115 0 Loop time of 0.732661 on 1 procs for 504 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 = -330.431125861 -330.431149575 -330.431149575 Force two-norm initial, final = 0.0765703 1.09229e-11 Force max component initial, final = 0.0577708 1.00773e-11 Final line search alpha, max atom move = 1 1.00773e-11 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58611 | 0.58611 | 0.58611 | 0.0 | 80.00 Neigh | 0.020396 | 0.020396 | 0.020396 | 0.0 | 2.78 Comm | 0.021061 | 0.021061 | 0.021061 | 0.0 | 2.87 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.01 Modify | 0.00052929 | 0.00052929 | 0.00052929 | 0.0 | 0.07 Other | | 0.1045 | | | 14.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3435 ave 3435 max 3435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14786 ave 14786 max 14786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14786 Ave neighs/atom = 127.466 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 : 93336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93336 -330.43688 -330.43688 -16.748722 26.917027 -29.68762 -47.475574 -330.43688 0 93400 -330.4369 -330.4369 1.9048993 -2.1030914 1.4184845 6.3993049 -330.4369 0 93500 -330.4369 -330.4369 0.12068455 -0.037528498 0.37899807 0.020584093 -330.4369 0 93600 -330.4369 -330.4369 0.092297359 0.13795268 0.13090117 0.0080382304 -330.4369 0 93700 -330.4369 -330.4369 -0.0005716036 -0.022090678 -0.020198332 0.040574199 -330.4369 0 93800 -330.4369 -330.4369 -4.2727823e-05 -0.0003625612 -0.0035842026 0.0038185803 -330.4369 0 93900 -330.4369 -330.4369 9.3179355e-10 -7.0312874e-08 4.3999974e-08 2.9108281e-08 -330.4369 0 93996 -330.4369 -330.4369 1.5958964e-08 2.2789413e-08 1.9810152e-08 5.2773276e-09 -330.4369 0 Loop time of 0.81874 on 1 procs for 660 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 = -330.436877696 -330.436902077 -330.436902077 Force two-norm initial, final = 0.0786388 3.86498e-11 Force max component initial, final = 0.058774 2.82113e-11 Final line search alpha, max atom move = 1 2.82113e-11 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68296 | 0.68296 | 0.68296 | 0.0 | 83.42 Neigh | 0.017269 | 0.017269 | 0.017269 | 0.0 | 2.11 Comm | 0.034724 | 0.034724 | 0.034724 | 0.0 | 4.24 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.0006969 | 0.0006969 | 0.0006969 | 0.0 | 0.09 Other | | 0.08297 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3435 ave 3435 max 3435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 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 : 93996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93996 -330.44265 -330.44265 -16.798268 28.126942 -30.574306 -47.94744 -330.44265 0 94000 -330.44265 -330.44265 -31.4248 -47.324972 -8.449356 -38.500071 -330.44265 0 94100 -330.44268 -330.44268 -0.051589328 -0.077148886 -0.075066931 -0.0025521659 -330.44268 0 94169 -330.44268 -330.44268 -0.015966754 -0.02437129 -0.0029053421 -0.02062363 -330.44268 0 Loop time of 0.198753 on 1 procs for 173 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 = -330.442649915 -330.442675043 -330.442675043 Force two-norm initial, final = 0.080253 4.00994e-05 Force max component initial, final = 0.0593572 3.0169e-05 Final line search alpha, max atom move = 1 3.0169e-05 Iterations, force evaluations = 173 346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15627 | 0.15627 | 0.15627 | 0.0 | 78.63 Neigh | 0.021015 | 0.021015 | 0.021015 | 0.0 | 10.57 Comm | 0.0050564 | 0.0050564 | 0.0050564 | 0.0 | 2.54 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.02 Modify | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.08 Other | | 0.01621 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3442 ave 3442 max 3442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14794 ave 14794 max 14794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14794 Ave neighs/atom = 127.534 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 : 94169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94169 -330.44842 -330.44842 -16.481125 29.243025 -31.158985 -47.527415 -330.44842 0 94200 -330.44845 -330.44845 0.48929858 5.4793059 -3.3928949 -0.61851525 -330.44845 0 94300 -330.44845 -330.44845 -0.31176759 0.61649088 -1.3050175 -0.24677617 -330.44845 0 94400 -330.44845 -330.44845 -0.050815795 -0.078754844 -0.049426223 -0.024266319 -330.44845 0 94500 -330.44845 -330.44845 -0.0041262912 0.0038585589 -0.003561871 -0.012675562 -330.44845 0 94600 -330.44845 -330.44845 0.00018139294 0.00012638074 0.00024854145 0.00016925663 -330.44845 0 94700 -330.44845 -330.44845 8.8749489e-08 5.1498998e-07 3.7156953e-07 -6.2031104e-07 -330.44845 0 94800 -330.44845 -330.44845 -5.1745662e-08 -6.2934833e-08 -5.1522317e-08 -4.0779836e-08 -330.44845 0 94864 -330.44845 -330.44845 -3.511843e-09 -3.4728313e-09 -3.6056818e-09 -3.457016e-09 -330.44845 0 Loop time of 0.818236 on 1 procs for 695 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 = -330.448423423 -330.448448674 -330.448448674 Force two-norm initial, final = 0.080779 7.83542e-12 Force max component initial, final = 0.0588362 4.46366e-12 Final line search alpha, max atom move = 1 4.46366e-12 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70561 | 0.70561 | 0.70561 | 0.0 | 86.24 Neigh | 0.013133 | 0.013133 | 0.013133 | 0.0 | 1.60 Comm | 0.024136 | 0.024136 | 0.024136 | 0.0 | 2.95 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00063825 | 0.00063825 | 0.00063825 | 0.0 | 0.08 Other | | 0.07459 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3436 ave 3436 max 3436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 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 : 94864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94864 -330.45418 -330.45418 -15.616224 30.369587 -31.33404 -45.884217 -330.45418 0 94900 -330.4542 -330.4542 -1.5612182 -2.219758 -4.3653774 1.9014806 -330.4542 0 95000 -330.4542 -330.4542 -0.28548435 1.1449569 -0.74430522 -1.2571047 -330.4542 0 95100 -330.4542 -330.4542 -0.12616554 -0.19477615 0.1939867 -0.37770715 -330.4542 0 95200 -330.4542 -330.4542 -0.068003825 -0.26914567 -0.0085161067 0.073650303 -330.4542 0 95300 -330.4542 -330.4542 0.0027740619 -0.0011617408 0.0027179876 0.0067659389 -330.4542 0 95326 -330.4542 -330.4542 0.014545654 0.012932268 0.013484526 0.017220167 -330.4542 0 Loop time of 0.555024 on 1 procs for 462 steps with 116 atoms 65.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.45417888 -330.454202964 -330.454202964 Force two-norm initial, final = 0.0799375 3.25265e-05 Force max component initial, final = 0.0568011 2.13177e-05 Final line search alpha, max atom move = 1 2.13177e-05 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47458 | 0.47458 | 0.47458 | 0.0 | 85.51 Neigh | 0.0067914 | 0.0067914 | 0.0067914 | 0.0 | 1.22 Comm | 0.012471 | 0.012471 | 0.012471 | 0.0 | 2.25 Output | 8.4639e-05 | 8.4639e-05 | 8.4639e-05 | 0.0 | 0.02 Modify | 0.012578 | 0.012578 | 0.012578 | 0.0 | 2.27 Other | | 0.04852 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3436 ave 3436 max 3436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 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 : 95326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95326 -330.4599 -330.4599 -14.546628 31.426554 -31.338768 -43.727669 -330.4599 0 95400 -330.45992 -330.45992 1.3978002 2.0293529 1.116327 1.0477209 -330.45992 0 95500 -330.45992 -330.45992 0.0047429083 0.044263134 -0.057787648 0.027753239 -330.45992 0 95600 -330.45992 -330.45992 -0.04104797 -0.038641895 -0.05909359 -0.025408425 -330.45992 0 95700 -330.45992 -330.45992 -0.017245029 -0.031715036 -0.013110769 -0.0069092833 -330.45992 0 95800 -330.45992 -330.45992 -4.6071104e-06 1.9057591e-05 1.9033541e-05 -5.1912463e-05 -330.45992 0 95900 -330.45992 -330.45992 5.0354858e-09 -6.0458841e-08 3.9369511e-08 3.6195788e-08 -330.45992 0 95905 -330.45992 -330.45992 -2.8833055e-07 -5.9345794e-08 -2.8356312e-07 -5.2208275e-07 -330.45992 0 Loop time of 0.73491 on 1 procs for 579 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 = -330.459895275 -330.459917905 -330.459917905 Force two-norm initial, final = 0.0785634 7.4281e-10 Force max component initial, final = 0.0541306 6.46301e-10 Final line search alpha, max atom move = 1 6.46301e-10 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63242 | 0.63242 | 0.63242 | 0.0 | 86.05 Neigh | 0.0087106 | 0.0087106 | 0.0087106 | 0.0 | 1.19 Comm | 0.014503 | 0.014503 | 0.014503 | 0.0 | 1.97 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.0045304 | 0.0045304 | 0.0045304 | 0.0 | 0.62 Other | | 0.07462 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3436 ave 3436 max 3436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 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 : 95905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95905 -330.46555 -330.46555 -13.362069 32.395142 -31.261165 -41.220185 -330.46555 0 96000 -330.46557 -330.46557 -0.12468223 0.054544988 -0.22958167 -0.19901001 -330.46557 0 96100 -330.46557 -330.46557 0.0042664437 0.0042308431 -0.003886241 0.012454729 -330.46557 0 96200 -330.46557 -330.46557 -0.0033583052 -0.0040465206 2.5838337e-05 -0.0060542333 -330.46557 0 96300 -330.46557 -330.46557 6.49069e-06 1.4418898e-05 -1.47283e-06 6.526002e-06 -330.46557 0 96400 -330.46557 -330.46557 -5.2881679e-11 -8.8300809e-08 5.3831799e-08 3.4310365e-08 -330.46557 0 96454 -330.46557 -330.46557 3.4482073e-09 -4.5184925e-09 -1.0209921e-09 1.5884106e-08 -330.46557 0 Loop time of 0.681831 on 1 procs for 549 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 = -330.465552649 -330.465573371 -330.465573371 Force two-norm initial, final = 0.0768635 2.05672e-11 Force max component initial, final = 0.0510258 1.96631e-11 Final line search alpha, max atom move = 1 1.96631e-11 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61566 | 0.61566 | 0.61566 | 0.0 | 90.30 Neigh | 0.0051801 | 0.0051801 | 0.0051801 | 0.0 | 0.76 Comm | 0.013564 | 0.013564 | 0.013564 | 0.0 | 1.99 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.01 Modify | 0.00060177 | 0.00060177 | 0.00060177 | 0.0 | 0.09 Other | | 0.04672 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3436 ave 3436 max 3436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 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 : 96454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96454 -330.47113 -330.47113 -13.506627 33.130316 -32.221578 -41.428618 -330.47113 0 96500 -330.47115 -330.47115 2.0796034 0.68841634 1.9287612 3.6216327 -330.47115 0 96600 -330.47115 -330.47115 -1.0361635 -0.7539278 -1.1622538 -1.1923089 -330.47115 0 96700 -330.47115 -330.47115 -0.012140971 0.078313856 -0.021164152 -0.093572615 -330.47115 0 96800 -330.47115 -330.47115 0.0032895446 0.049727129 -0.037067935 -0.0027905607 -330.47115 0 96900 -330.47115 -330.47115 -3.7778038e-05 -0.00066750721 0.00017095251 0.00038322058 -330.47115 0 97000 -330.47115 -330.47115 -2.4647038e-07 -3.661204e-07 -4.5894611e-07 8.5655369e-08 -330.47115 0 97100 -330.47115 -330.47115 -4.5435922e-07 -5.8372764e-07 -2.8657078e-07 -4.9277925e-07 -330.47115 0 97169 -330.47115 -330.47115 1.2819612e-08 1.5459642e-08 1.345249e-08 9.5467048e-09 -330.47115 0 Loop time of 0.847912 on 1 procs for 715 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 = -330.471128443 -330.471148814 -330.471148814 Force two-norm initial, final = 0.0780907 3.2568e-11 Force max component initial, final = 0.051283 1.91357e-11 Final line search alpha, max atom move = 1 1.91357e-11 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72178 | 0.72178 | 0.72178 | 0.0 | 85.12 Neigh | 0.01393 | 0.01393 | 0.01393 | 0.0 | 1.64 Comm | 0.016154 | 0.016154 | 0.016154 | 0.0 | 1.91 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.00068235 | 0.00068235 | 0.00068235 | 0.0 | 0.08 Other | | 0.09523 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3436 ave 3436 max 3436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14802 ave 14802 max 14802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14802 Ave neighs/atom = 127.603 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 : 97169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97169 -330.4766 -330.4766 -14.756888 33.634866 -34.049156 -43.856374 -330.4766 0 97200 -330.47662 -330.47662 2.6968204 1.88133 1.8621358 4.3469952 -330.47662 0 97300 -330.47662 -330.47662 -0.0060972608 -0.062081074 0.029988116 0.013801175 -330.47662 0 97359 -330.47662 -330.47662 -0.0033125715 -0.00323815 -0.0036612158 -0.0030383486 -330.47662 0 Loop time of 0.230026 on 1 procs for 190 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 = -330.476597935 -330.476619982 -330.476619982 Force two-norm initial, final = 0.0817199 9.62e-06 Force max component initial, final = 0.0542875 4.5321e-06 Final line search alpha, max atom move = 1 4.5321e-06 Iterations, force evaluations = 190 380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1884 | 0.1884 | 0.1884 | 0.0 | 81.90 Neigh | 0.013465 | 0.013465 | 0.013465 | 0.0 | 5.85 Comm | 0.004385 | 0.004385 | 0.004385 | 0.0 | 1.91 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.02 Modify | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.08 Other | | 0.02357 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3437 ave 3437 max 3437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14801 ave 14801 max 14801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14801 Ave neighs/atom = 127.595 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 : 97359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97359 -330.48194 -330.48194 -14.928238 34.201057 -35.052452 -43.93332 -330.48194 0 97400 -330.48196 -330.48196 -1.6721896 2.0411335 -4.1170222 -2.94068 -330.48196 0 97500 -330.48196 -330.48196 -0.017089096 -0.1950295 -0.045308641 0.18907085 -330.48196 0 97600 -330.48196 -330.48196 0.0043210232 0.0020156972 -0.0022924136 0.013239786 -330.48196 0 97659 -330.48196 -330.48196 0.0018550352 0.0018766191 0.0024936481 0.0011948383 -330.48196 0 Loop time of 0.38798 on 1 procs for 300 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 = -330.481938159 -330.481961039 -330.481961039 Force two-norm initial, final = 0.0828441 4.1801e-06 Force max component initial, final = 0.0543819 3.08676e-06 Final line search alpha, max atom move = 1 3.08676e-06 Iterations, force evaluations = 300 600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29883 | 0.29883 | 0.29883 | 0.0 | 77.02 Neigh | 0.012435 | 0.012435 | 0.012435 | 0.0 | 3.21 Comm | 0.012256 | 0.012256 | 0.012256 | 0.0 | 3.16 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.01 Modify | 0.00031018 | 0.00031018 | 0.00031018 | 0.0 | 0.08 Other | | 0.06409 | | | 16.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3437 ave 3437 max 3437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14801 ave 14801 max 14801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14801 Ave neighs/atom = 127.595 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 : 97659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97659 -330.48713 -330.48713 -14.313881 34.856523 -35.46395 -42.334216 -330.48713 0 97700 -330.48714 -330.48714 5.5424619 7.8313253 9.1369481 -0.34088753 -330.48714 0 97800 -330.48715 -330.48715 -0.28005462 -0.54101088 0.29868002 -0.597833 -330.48715 0 97900 -330.48715 -330.48715 -0.066430855 0.15692024 -0.36259197 0.0063791582 -330.48715 0 98000 -330.48715 -330.48715 0.036096672 0.020311485 0.059491098 0.028487434 -330.48715 0 98100 -330.48715 -330.48715 -0.00045183966 -0.00052771937 0.011427199 -0.012254999 -330.48715 0 98200 -330.48715 -330.48715 -9.9952442e-08 -1.1770579e-06 -5.5830345e-07 1.4355041e-06 -330.48715 0 98293 -330.48715 -330.48715 -6.9583207e-09 -1.4342592e-08 2.1102947e-09 -8.6426649e-09 -330.48715 0 Loop time of 0.754686 on 1 procs for 634 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 = -330.487125421 -330.487146639 -330.487146639 Force two-norm initial, final = 0.0821229 2.26547e-11 Force max component initial, final = 0.0524017 1.77522e-11 Final line search alpha, max atom move = 1 1.77522e-11 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61539 | 0.61539 | 0.61539 | 0.0 | 81.54 Neigh | 0.011255 | 0.011255 | 0.011255 | 0.0 | 1.49 Comm | 0.020158 | 0.020158 | 0.020158 | 0.0 | 2.67 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00058985 | 0.00058985 | 0.00058985 | 0.0 | 0.08 Other | | 0.1072 | | | 14.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3437 ave 3437 max 3437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14801 ave 14801 max 14801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14801 Ave neighs/atom = 127.595 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 : 98293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98293 -330.49213 -330.49213 -14.551236 35.36275 -36.557251 -42.459207 -330.49213 0 98300 -330.49215 -330.49215 -3.3877445 -3.8003039 -13.476657 7.1137271 -330.49215 0 98400 -330.49215 -330.49215 0.24168046 2.001646 -1.0846822 -0.19192236 -330.49215 0 98500 -330.49215 -330.49215 -0.095441391 -0.47227843 0.11561072 0.07034354 -330.49215 0 98600 -330.49215 -330.49215 0.0073394059 0.13785224 -0.029039077 -0.086794949 -330.49215 0 98700 -330.49215 -330.49215 -5.0690931e-05 -0.00012574998 -9.9651457e-05 7.3328648e-05 -330.49215 0 98800 -330.49215 -330.49215 -7.76182e-06 -7.2261468e-06 -8.4734639e-06 -7.5858494e-06 -330.49215 0 98900 -330.49215 -330.49215 5.7173278e-09 1.3805121e-08 1.1581303e-08 -8.2344409e-09 -330.49215 0 98968 -330.49215 -330.49215 -2.8525551e-08 -4.4539691e-08 -3.0337187e-08 -1.0699774e-08 -330.49215 0 Loop time of 0.846635 on 1 procs for 675 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 = -330.492130906 -330.492151693 -330.492151693 Force two-norm initial, final = 0.0832577 6.83133e-11 Force max component initial, final = 0.0525556 5.5127e-11 Final line search alpha, max atom move = 1 5.5127e-11 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72677 | 0.72677 | 0.72677 | 0.0 | 85.84 Neigh | 0.011454 | 0.011454 | 0.011454 | 0.0 | 1.35 Comm | 0.016377 | 0.016377 | 0.016377 | 0.0 | 1.93 Output | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.02 Modify | 0.00067425 | 0.00067425 | 0.00067425 | 0.0 | 0.08 Other | | 0.09122 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3437 ave 3437 max 3437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14801 ave 14801 max 14801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14801 Ave neighs/atom = 127.595 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 : 98968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98968 -330.49693 -330.49693 -15.129249 35.742741 -37.925718 -43.204769 -330.49693 0 99000 -330.49695 -330.49695 -0.72044351 0.41433686 -0.2651563 -2.3105111 -330.49695 0 99100 -330.49695 -330.49695 -0.63689294 -0.97690157 -0.64833907 -0.28543816 -330.49695 0 99200 -330.49695 -330.49695 -0.004539533 -0.016861178 -0.0030892484 0.0063318273 -330.49695 0 99300 -330.49695 -330.49695 -0.0019622679 -0.0061984685 -0.0055073334 0.0058189981 -330.49695 0 99380 -330.49695 -330.49695 -1.7099114e-06 -2.1492537e-05 -1.9279429e-05 3.5642232e-05 -330.49695 0 Loop time of 0.462199 on 1 procs for 412 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 = -330.496928528 -330.496949958 -330.496949958 Force two-norm initial, final = 0.0851239 5.88018e-08 Force max component initial, final = 0.0534777 4.41179e-08 Final line search alpha, max atom move = 1 4.41179e-08 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39091 | 0.39091 | 0.39091 | 0.0 | 84.58 Neigh | 0.012633 | 0.012633 | 0.012633 | 0.0 | 2.73 Comm | 0.0098536 | 0.0098536 | 0.0098536 | 0.0 | 2.13 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.01 Modify | 0.00038075 | 0.00038075 | 0.00038075 | 0.0 | 0.08 Other | | 0.04836 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3437 ave 3437 max 3437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14801 ave 14801 max 14801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14801 Ave neighs/atom = 127.595 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 : 99380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99380 -330.50149 -330.50149 -15.003664 36.113749 -38.753333 -42.371409 -330.50149 0 99400 -330.50151 -330.50151 0.14740704 1.30363 6.6767999 -7.5382088 -330.50151 0 99500 -330.50151 -330.50151 -0.57355899 -0.59371327 -0.5559424 -0.57102129 -330.50151 0 99600 -330.50151 -330.50151 -0.075853234 0.11452701 0.14681037 -0.48889708 -330.50151 0 99700 -330.50151 -330.50151 -0.11617716 -0.096484722 -0.029713253 -0.22233351 -330.50151 0 99800 -330.50151 -330.50151 0.0067972027 0.0099626829 0.0024742361 0.0079546892 -330.50151 0 99900 -330.50151 -330.50151 3.7708485e-05 -5.1454042e-06 6.4670047e-05 5.3600813e-05 -330.50151 0 100000 -330.50151 -330.50151 2.167997e-07 1.1976422e-06 -4.7050556e-07 -7.6737599e-08 -330.50151 0 100039 -330.50151 -330.50151 -1.9375747e-08 -2.8234536e-08 7.2332335e-09 -3.7125938e-08 -330.50151 0 Loop time of 0.801485 on 1 procs for 659 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 = -330.501491548 -330.501513127 -330.501513127 Force two-norm initial, final = 0.0852496 6.55848e-11 Force max component initial, final = 0.0524455 4.59538e-11 Final line search alpha, max atom move = 1 4.59538e-11 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6925 | 0.6925 | 0.6925 | 0.0 | 86.40 Neigh | 0.009655 | 0.009655 | 0.009655 | 0.0 | 1.20 Comm | 0.01579 | 0.01579 | 0.01579 | 0.0 | 1.97 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.02 Modify | 0.00071216 | 0.00071216 | 0.00071216 | 0.0 | 0.09 Other | | 0.0827 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14801 ave 14801 max 14801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14801 Ave neighs/atom = 127.595 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 : 100039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100039 -330.50579 -330.50579 -13.171227 36.682392 -38.275359 -37.920715 -330.50579 0 100100 -330.50581 -330.50581 -0.20322916 -0.48385414 0.38802593 -0.51385927 -330.50581 0 100183 -330.50581 -330.50581 0.0041658661 0.017191935 -0.0091472962 0.0044529594 -330.50581 0 Loop time of 0.157317 on 1 procs for 144 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 = -330.505794394 -330.505812497 -330.505812497 Force two-norm initial, final = 0.0817183 4.19622e-05 Force max component initial, final = 0.0473749 2.12776e-05 Final line search alpha, max atom move = 1 2.12776e-05 Iterations, force evaluations = 144 288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13097 | 0.13097 | 0.13097 | 0.0 | 83.25 Neigh | 0.0066144 | 0.0066144 | 0.0066144 | 0.0 | 4.20 Comm | 0.0034719 | 0.0034719 | 0.0034719 | 0.0 | 2.21 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.01 Modify | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.08 Other | | 0.01611 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14801 ave 14801 max 14801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14801 Ave neighs/atom = 127.595 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 : 100183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100183 -330.50981 -330.50981 -10.911306 37.297245 -37.490999 -32.540165 -330.50981 0 100200 -330.50982 -330.50982 1.4914676 1.7278955 2.8730669 -0.12655941 -330.50982 0 100300 -330.50982 -330.50982 -0.091705945 0.23187547 -0.54790566 0.040912357 -330.50982 0 100400 -330.50982 -330.50982 -0.095014723 -0.045776112 -0.13255027 -0.10671779 -330.50982 0 100500 -330.50982 -330.50982 -0.034419359 -0.033604937 -0.048999606 -0.020653533 -330.50982 0 100600 -330.50982 -330.50982 -6.305777e-05 7.9323977e-05 -0.00019205037 -7.6446918e-05 -330.50982 0 100635 -330.50982 -330.50982 6.9230879e-07 3.3504586e-06 -1.8489892e-06 5.7545696e-07 -330.50982 0 Loop time of 0.36984 on 1 procs for 452 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 = -330.509808326 -330.509822216 -330.509822216 Force two-norm initial, final = 0.0776342 4.8808e-09 Force max component initial, final = 0.0464034 4.14665e-09 Final line search alpha, max atom move = 1 4.14665e-09 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31581 | 0.31581 | 0.31581 | 0.0 | 85.39 Neigh | 0.0047154 | 0.0047154 | 0.0047154 | 0.0 | 1.27 Comm | 0.011215 | 0.011215 | 0.011215 | 0.0 | 3.03 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.03 Modify | 0.00045562 | 0.00045562 | 0.00045562 | 0.0 | 0.12 Other | | 0.03754 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14797 ave 14797 max 14797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14797 Ave neighs/atom = 127.56 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 : 100635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100635 -330.51351 -330.51351 -9.9486426 37.609322 -37.685637 -29.769613 -330.51351 0 100700 -330.51352 -330.51352 -1.9368744 -1.6610887 -3.1634752 -0.98605926 -330.51352 0 100800 -330.51352 -330.51352 0.10000344 -0.36908269 1.0187778 -0.34968479 -330.51352 0 100900 -330.51352 -330.51352 0.011848629 -0.13449287 0.10445682 0.065581931 -330.51352 0 100990 -330.51352 -330.51352 0.041156987 0.042236703 0.039797938 0.041436321 -330.51352 0 Loop time of 0.283279 on 1 procs for 355 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.513505261 -330.513517249 -330.513517249 Force two-norm initial, final = 0.0761683 0.000106761 Force max component initial, final = 0.0466438 5.22732e-05 Final line search alpha, max atom move = 1 5.22732e-05 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24331 | 0.24331 | 0.24331 | 0.0 | 85.89 Neigh | 0.0029614 | 0.0029614 | 0.0029614 | 0.0 | 1.05 Comm | 0.0084784 | 0.0084784 | 0.0084784 | 0.0 | 2.99 Output | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.02 Modify | 0.00037289 | 0.00037289 | 0.00037289 | 0.0 | 0.13 Other | | 0.0281 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14797 ave 14797 max 14797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14797 Ave neighs/atom = 127.56 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 : 100990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100990 -330.51686 -330.51686 -9.3847753 37.834667 -38.195091 -27.793902 -330.51686 0 101000 -330.51687 -330.51687 0.45903489 2.2814154 -2.3410659 1.4367552 -330.51687 0 101100 -330.51687 -330.51687 1.3543699 0.91843389 0.81507294 2.3296029 -330.51687 0 101200 -330.51687 -330.51687 0.10983597 -0.15688773 0.33204493 0.1543507 -330.51687 0 101300 -330.51687 -330.51687 0.04917127 -0.13202852 0.31781645 -0.038274114 -330.51687 0 101400 -330.51687 -330.51687 0.036248566 -0.04079432 0.1499533 -0.00041328702 -330.51687 0 101500 -330.51687 -330.51687 -4.9256242e-06 3.8285562e-05 5.2351093e-05 -0.00010541353 -330.51687 0 101600 -330.51687 -330.51687 -7.4034494e-07 -5.498589e-07 -9.3751729e-07 -7.3365862e-07 -330.51687 0 101700 -330.51687 -330.51687 3.2861341e-09 9.4502541e-09 -6.5535579e-09 6.961706e-09 -330.51687 0 101752 -330.51687 -330.51687 1.5671131e-08 1.145309e-08 1.1792033e-08 2.3768269e-08 -330.51687 0 Loop time of 0.661316 on 1 procs for 762 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 = -330.516858012 -330.516868986 -330.516868986 Force two-norm initial, final = 0.0755117 3.64353e-11 Force max component initial, final = 0.0472739 2.94183e-11 Final line search alpha, max atom move = 1 2.94183e-11 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56471 | 0.56471 | 0.56471 | 0.0 | 85.39 Neigh | 0.0019934 | 0.0019934 | 0.0019934 | 0.0 | 0.30 Comm | 0.018402 | 0.018402 | 0.018402 | 0.0 | 2.78 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00080919 | 0.00080919 | 0.00080919 | 0.0 | 0.12 Other | | 0.07527 | | | 11.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14797 ave 14797 max 14797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14797 Ave neighs/atom = 127.56 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 : 101752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101752 -330.51984 -330.51984 -8.4205239 37.987306 -38.415059 -24.833819 -330.51984 0 101800 -330.51985 -330.51985 1.1018246 2.6754812 2.3037039 -1.6737112 -330.51985 0 101900 -330.51985 -330.51985 -0.79803204 -0.50101413 -0.40564765 -1.4874344 -330.51985 0 102000 -330.51985 -330.51985 -0.025741604 -0.14738322 -0.22003361 0.29019201 -330.51985 0 102100 -330.51985 -330.51985 0.030415256 0.023235684 0.15364045 -0.085630362 -330.51985 0 102200 -330.51985 -330.51985 -0.0001227495 0.021277587 -0.027463877 0.0058180414 -330.51985 0 102250 -330.51985 -330.51985 0.0003887038 -0.00060303861 0.0024688133 -0.00069966328 -330.51985 0 Loop time of 0.402693 on 1 procs for 498 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 = -330.519839172 -330.51984861 -330.51984861 Force two-norm initial, final = 0.0740927 4.32383e-06 Force max component initial, final = 0.0475457 3.05572e-06 Final line search alpha, max atom move = 1 3.05572e-06 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34162 | 0.34162 | 0.34162 | 0.0 | 84.83 Neigh | 0.0020537 | 0.0020537 | 0.0020537 | 0.0 | 0.51 Comm | 0.011993 | 0.011993 | 0.011993 | 0.0 | 2.98 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00051355 | 0.00051355 | 0.00051355 | 0.0 | 0.13 Other | | 0.04643 | | | 11.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14797 ave 14797 max 14797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14797 Ave neighs/atom = 127.56 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 : 102250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102250 -330.52242 -330.52242 -7.2537476 38.138307 -38.468473 -21.431076 -330.52242 0 102300 -330.52243 -330.52243 0.39029795 0.88257807 0.84328732 -0.55497155 -330.52243 0 102400 -330.52243 -330.52243 -0.45835565 -0.26981117 -0.46095652 -0.64429926 -330.52243 0 102500 -330.52243 -330.52243 -0.072320138 0.29914528 -0.32053425 -0.19557144 -330.52243 0 102600 -330.52243 -330.52243 0.15962554 0.095174745 0.15540026 0.22830162 -330.52243 0 102700 -330.52243 -330.52243 -0.0031584172 0.00011339067 -9.6811482e-05 -0.0094918307 -330.52243 0 102800 -330.52243 -330.52243 -7.7396786e-05 0.00031818779 0.00044937022 -0.00099974837 -330.52243 0 102900 -330.52243 -330.52243 -5.70938e-07 3.1067046e-06 2.0995041e-06 -6.9190227e-06 -330.52243 0 103000 -330.52243 -330.52243 1.6271805e-08 9.0052045e-08 -2.2946834e-07 1.8823171e-07 -330.52243 0 103029 -330.52243 -330.52243 6.4584928e-09 -4.8044009e-09 -7.2414404e-08 9.6594283e-08 -330.52243 0 Loop time of 0.646492 on 1 procs for 779 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 = -330.522420659 -330.522428489 -330.522428489 Force two-norm initial, final = 0.0724914 1.50241e-10 Force max component initial, final = 0.0476114 1.19553e-10 Final line search alpha, max atom move = 1 1.19553e-10 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56522 | 0.56522 | 0.56522 | 0.0 | 87.43 Neigh | 0.00089598 | 0.00089598 | 0.00089598 | 0.0 | 0.14 Comm | 0.018522 | 0.018522 | 0.018522 | 0.0 | 2.87 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00078654 | 0.00078654 | 0.00078654 | 0.0 | 0.12 Other | | 0.0609 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14797 ave 14797 max 14797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14797 Ave neighs/atom = 127.56 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 : 103029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103029 -330.52457 -330.52457 -6.0563311 38.219872 -38.497523 -17.891342 -330.52457 0 103100 -330.52458 -330.52458 0.58378424 0.82636153 1.1623257 -0.23733451 -330.52458 0 103200 -330.52458 -330.52458 0.39896903 0.4826537 0.38913819 0.32511521 -330.52458 0 103300 -330.52458 -330.52458 0.11165248 0.13610005 0.12150868 0.077348704 -330.52458 0 103400 -330.52458 -330.52458 0.0038960492 -0.00032946929 -0.011886656 0.023904273 -330.52458 0 103500 -330.52458 -330.52458 -1.6270015e-06 1.7578821e-05 2.4788212e-05 -4.7248037e-05 -330.52458 0 103600 -330.52458 -330.52458 -1.0257597e-07 -1.0710246e-07 -8.5489212e-08 -1.1513623e-07 -330.52458 0 103618 -330.52458 -330.52458 -1.2687655e-07 -6.4176201e-08 -9.1992803e-08 -2.2446063e-07 -330.52458 0 Loop time of 0.467505 on 1 procs for 589 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 = -330.524574881 -330.524581306 -330.524581306 Force two-norm initial, final = 0.0709898 3.31461e-10 Force max component initial, final = 0.047647 2.7781e-10 Final line search alpha, max atom move = 1 2.7781e-10 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40777 | 0.40777 | 0.40777 | 0.0 | 87.22 Neigh | 0.00077915 | 0.00077915 | 0.00077915 | 0.0 | 0.17 Comm | 0.013346 | 0.013346 | 0.013346 | 0.0 | 2.85 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00060058 | 0.00060058 | 0.00060058 | 0.0 | 0.13 Other | | 0.04491 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14797 ave 14797 max 14797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14797 Ave neighs/atom = 127.56 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 : 103618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103618 -330.52628 -330.52628 -4.7809709 38.236656 -38.456088 -14.123481 -330.52628 0 103700 -330.52628 -330.52628 0.23885614 0.30169045 0.36413345 0.050744503 -330.52628 0 103800 -330.52628 -330.52628 -0.034579501 -0.32916801 0.21590447 0.0095250388 -330.52628 0 103900 -330.52628 -330.52628 -0.027196276 -0.021124962 -0.050229345 -0.010234522 -330.52628 0 104000 -330.52628 -330.52628 5.5326392e-06 0.00019532723 -0.00017151212 -7.2171945e-06 -330.52628 0 104100 -330.52628 -330.52628 3.2852451e-06 3.3642493e-06 2.694073e-06 3.7974129e-06 -330.52628 0 104154 -330.52628 -330.52628 -3.8210539e-09 6.6308106e-10 5.0724159e-09 -1.7198659e-08 -330.52628 0 Loop time of 0.420899 on 1 procs for 536 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.526275167 -330.526280371 -330.526280371 Force two-norm initial, final = 0.0695612 4.05329e-11 Force max component initial, final = 0.0475954 2.12862e-11 Final line search alpha, max atom move = 1 2.12862e-11 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36556 | 0.36556 | 0.36556 | 0.0 | 86.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012387 | 0.012387 | 0.012387 | 0.0 | 2.94 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.03 Modify | 0.00053835 | 0.00053835 | 0.00053835 | 0.0 | 0.13 Other | | 0.0423 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14797 ave 14797 max 14797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14797 Ave neighs/atom = 127.56 Neighbor 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 : 104154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104154 -330.5275 -330.5275 -3.4328174 38.186127 -38.34647 -10.138109 -330.5275 0 104200 -330.5275 -330.5275 -0.069175182 -0.50079257 0.18404383 0.10922319 -330.5275 0 104300 -330.5275 -330.5275 -0.20997358 -0.20201232 -0.35047204 -0.077436382 -330.5275 0 104400 -330.5275 -330.5275 -0.0045837505 0.15805918 -0.12455391 -0.04725652 -330.5275 0 104500 -330.5275 -330.5275 0.0062638411 0.056428559 -0.029021601 -0.008615434 -330.5275 0 104594 -330.5275 -330.5275 -0.00011082325 0.0059928629 -0.0088973276 0.002571995 -330.5275 0 Loop time of 0.324271 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 = -330.527495648 -330.527499873 -330.527499873 Force two-norm initial, final = 0.0682747 1.36829e-05 Force max component initial, final = 0.0474595 1.10123e-05 Final line search alpha, max atom move = 1 1.10123e-05 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28215 | 0.28215 | 0.28215 | 0.0 | 87.01 Neigh | 0.00065637 | 0.00065637 | 0.00065637 | 0.0 | 0.20 Comm | 0.0095463 | 0.0095463 | 0.0095463 | 0.0 | 2.94 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.02 Modify | 0.00042009 | 0.00042009 | 0.00042009 | 0.0 | 0.13 Other | | 0.03143 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14797 ave 14797 max 14797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14797 Ave neighs/atom = 127.56 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 : 104594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104594 -330.52821 -330.52821 -2.0155178 38.072448 -38.177023 -5.9419786 -330.52821 0 104600 -330.52821 -330.52821 -7.9573722 -4.5952767 -9.6112081 -9.6656316 -330.52821 0 104700 -330.52822 -330.52822 -0.087546458 -0.17255043 -0.027495333 -0.062593613 -330.52822 0 104800 -330.52822 -330.52822 -0.083274437 0.083539272 -0.236882 -0.096480586 -330.52822 0 104900 -330.52822 -330.52822 -0.03988356 -0.030135651 -0.048682907 -0.040832121 -330.52822 0 105000 -330.52822 -330.52822 0.00013562079 -0.0052505915 0.0058840553 -0.00022660151 -330.52822 0 105100 -330.52822 -330.52822 7.9413978e-07 6.7471718e-06 -6.5548489e-07 -3.7092676e-06 -330.52822 0 105112 -330.52822 -330.52822 2.2986079e-08 7.8442577e-08 -4.8326557e-07 4.7378123e-07 -330.52822 0 Loop time of 0.396998 on 1 procs for 518 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.528211556 -330.528215102 -330.528215102 Force two-norm initial, final = 0.0672151 1.28018e-09 Force max component initial, final = 0.0472497 5.98142e-10 Final line search alpha, max atom move = 1 5.98142e-10 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34357 | 0.34357 | 0.34357 | 0.0 | 86.54 Neigh | 0.0018401 | 0.0018401 | 0.0018401 | 0.0 | 0.46 Comm | 0.011691 | 0.011691 | 0.011691 | 0.0 | 2.94 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.03 Modify | 0.00051451 | 0.00051451 | 0.00051451 | 0.0 | 0.13 Other | | 0.03926 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14797 ave 14797 max 14797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14797 Ave neighs/atom = 127.56 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 : 105112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105112 -330.5284 -330.5284 -0.53466087 37.875027 -37.921692 -1.5573177 -330.5284 0 105200 -330.5284 -330.5284 0.009039976 -0.020274086 -0.0012727687 0.048666782 -330.5284 0 105300 -330.5284 -330.5284 0.0012724632 0.0033642262 -1.7651114e-05 0.00047081452 -330.5284 0 105400 -330.5284 -330.5284 1.6388456e-06 3.6302163e-06 -2.3211552e-06 3.6074757e-06 -330.5284 0 105500 -330.5284 -330.5284 -5.1252185e-07 -1.0789531e-06 6.6596633e-07 -1.1245788e-06 -330.5284 0 105506 -330.5284 -330.5284 8.9543754e-07 4.9130139e-07 5.8520916e-07 1.6098021e-06 -330.5284 0 Loop time of 0.347499 on 1 procs for 394 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 = -330.528399454 -330.528402676 -330.528402676 Force two-norm initial, final = 0.0664202 2.26439e-09 Force max component initial, final = 0.0469336 1.99236e-09 Final line search alpha, max atom move = 1 1.99236e-09 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30216 | 0.30216 | 0.30216 | 0.0 | 86.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0098848 | 0.0098848 | 0.0098848 | 0.0 | 2.84 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.02 Modify | 0.00044417 | 0.00044417 | 0.00044417 | 0.0 | 0.13 Other | | 0.03494 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3438 ave 3438 max 3438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14797 ave 14797 max 14797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14797 Ave neighs/atom = 127.56 Neighbor list builds = 0 Dangerous builds = 0 All done Total wall time: 0:01:42 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.08997 4.08997 4.08997 Created orthogonal box = (0 0 0) to (5.00917 2.89205 136.958) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.6789 5.7841 7.08404 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 2 1 35 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) = 4.354 | 4.354 | 4.354 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -329.14132 -329.14132 3401.966 -525.33478 -525.33478 11256.568 -329.14132 0 100 -330.09229 -330.09229 -99.101743 -66.552643 -143.39977 -87.35282 -330.09229 0 200 -330.09668 -330.09668 -59.219898 -73.342613 103.15911 -207.47619 -330.09668 0 300 -330.09923 -330.09923 -6.9159577 -9.8356901 -5.5403601 -5.3718229 -330.09923 0 400 -330.09939 -330.09939 5.0755592 -19.939105 10.36096 24.804823 -330.09939 0 500 -330.45046 -330.45046 -414.24535 -25.636399 -837.58475 -379.51489 -330.45046 0 600 -330.50777 -330.50777 -212.56612 -125.83796 -218.51821 -293.34219 -330.50777 0 700 -330.53861 -330.53861 59.205422 35.112422 94.219366 48.284479 -330.53861 0 800 -330.54519 -330.54519 -65.631342 220.28618 -297.96143 -119.21877 -330.54519 0 900 -330.55737 -330.55737 129.5286 78.155455 183.13215 127.29819 -330.55737 0 1000 -330.55875 -330.55875 -0.34906954 15.479376 38.456292 -54.982877 -330.55875 0 1100 -330.56674 -330.56674 15.353062 14.917544 21.951136 9.1905071 -330.56674 0 1200 -330.56706 -330.56706 14.039838 16.69535 46.109737 -20.685574 -330.56706 0 1300 -330.56719 -330.56719 31.462117 22.018059 35.155947 37.212345 -330.56719 0 1400 -330.56737 -330.56737 -2.3406905 0.60946024 3.1190132 -10.750545 -330.56737 0 1500 -330.5675 -330.5675 -8.1021212 -17.999834 2.1931531 -8.4996823 -330.5675 0 1600 -330.56754 -330.56754 -0.55391658 -6.3182688 0.20871769 4.4478014 -330.56754 0 1700 -330.56778 -330.56778 -0.44746569 0.043766355 0.22338713 -1.6095505 -330.56778 0 1800 -330.56779 -330.56779 0.045713787 0.0635838 -0.28316524 0.3567228 -330.56779 0 1900 -330.56779 -330.56779 -0.31112833 -0.67158359 -0.25771419 -0.0040872104 -330.56779 0 2000 -330.56779 -330.56779 -0.092851789 -0.087491831 0.0002327506 -0.19129629 -330.56779 0 2100 -330.56779 -330.56779 -0.3075377 -0.10880515 -0.42713923 -0.38666873 -330.56779 0 2200 -330.56779 -330.56779 -0.069876264 -0.31861507 0.17096614 -0.061979859 -330.56779 0 2300 -330.56779 -330.56779 -0.16706723 -0.44218375 -0.1560166 0.096998654 -330.56779 0 2400 -330.56779 -330.56779 -0.0022597853 -0.0014593177 -0.0058440409 0.00052400262 -330.56779 0 2440 -330.56779 -330.56779 -0.0087257372 -0.027787583 0.024645652 -0.023035281 -330.56779 0 Loop time of 2.67768 on 1 procs for 2440 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 = -329.14131683 -330.567787029 -330.567787029 Force two-norm initial, final = 15.1224 5.64862e-05 Force max component initial, final = 13.9398 3.4489e-05 Final line search alpha, max atom move = 1 3.4489e-05 Iterations, force evaluations = 2440 4877 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9163 | 1.9163 | 1.9163 | 0.0 | 71.56 Neigh | 0.4409 | 0.4409 | 0.4409 | 0.0 | 16.47 Comm | 0.09446 | 0.09446 | 0.09446 | 0.0 | 3.53 Output | 0.00049901 | 0.00049901 | 0.00049901 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2256 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3432 ave 3432 max 3432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14811 ave 14811 max 14811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14811 Ave neighs/atom = 127.681 Neighbor list builds = 1070 Dangerous builds = 645 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2440 -329.00395 -329.00395 3664.2498 1425.6847 -2429.8771 11996.942 -329.00395 0 2500 -330.04545 -330.04545 718.38878 483.64569 608.33521 1063.1854 -330.04545 0 2600 -330.39639 -330.39639 -531.29178 -584.06194 -408.75782 -601.0556 -330.39639 0 2700 -330.54736 -330.54736 -133.60462 -110.28513 -190.77042 -99.75833 -330.54736 0 2800 -330.55876 -330.55876 2.1118684 -85.369131 -67.085428 158.79016 -330.55876 0 2900 -330.55995 -330.55995 12.345768 18.678274 2.1900621 16.168969 -330.55995 0 3000 -330.56094 -330.56094 1.6459274 -3.8763584 4.6409847 4.1731561 -330.56094 0 3100 -330.56121 -330.56121 -22.844153 -31.19297 -32.201849 -5.137639 -330.56121 0 3200 -330.56134 -330.56134 -5.1424777 -9.9918599 0.5347617 -5.9703348 -330.56134 0 3300 -330.56138 -330.56138 -6.0750149 -12.314498 -2.124737 -3.7858094 -330.56138 0 3400 -330.56145 -330.56145 5.3922173 0.32716835 12.856119 2.9933648 -330.56145 0 3500 -330.56148 -330.56148 0.0026949858 0.014869505 -0.73145371 0.72466916 -330.56148 0 3600 -330.56149 -330.56149 0.53685886 1.4734766 0.79628558 -0.65918565 -330.56149 0 3700 -330.56149 -330.56149 0.49998671 1.8868588 0.024069744 -0.41096846 -330.56149 0 3800 -330.56149 -330.56149 0.36955313 -0.68210874 0.78482396 1.0059442 -330.56149 0 3900 -330.56149 -330.56149 0.50339453 0.25042816 0.57145205 0.68830337 -330.56149 0 4000 -330.56149 -330.56149 0.49862945 0.26064065 0.57238522 0.66286248 -330.56149 0 4100 -330.56149 -330.56149 0.4593106 0.38300317 0.69533639 0.29959225 -330.56149 0 4200 -330.56149 -330.56149 0.36239585 -0.68451758 1.8541312 -0.082426107 -330.56149 0 4300 -330.56149 -330.56149 0.0014031508 -0.0034081366 9.6495645e-05 0.0075210933 -330.56149 0 4400 -330.56149 -330.56149 0.015123593 0.0093902283 0.030201505 0.0057790454 -330.56149 0 4500 -330.56149 -330.56149 0.058153183 0.071708079 0.040638163 0.062113307 -330.56149 0 4600 -330.56149 -330.56149 0.025915399 0.018976078 0.022953666 0.035816454 -330.56149 0 4700 -330.56149 -330.56149 -0.00030217126 0.0018447414 -0.0069525774 0.0042013223 -330.56149 0 4789 -330.56149 -330.56149 -0.010541622 -0.0067735512 -0.012372448 -0.012478868 -330.56149 0 Loop time of 2.16255 on 1 procs for 2349 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 = -329.003949082 -330.561494475 -330.561494475 Force two-norm initial, final = 16.4353 2.33601e-05 Force max component initial, final = 14.8537 1.54496e-05 Final line search alpha, max atom move = 1 1.54496e-05 Iterations, force evaluations = 2349 4692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6461 | 1.6461 | 1.6461 | 0.0 | 76.12 Neigh | 0.25835 | 0.25835 | 0.25835 | 0.0 | 11.95 Comm | 0.077349 | 0.077349 | 0.077349 | 0.0 | 3.58 Output | 0.00047278 | 0.00047278 | 0.00047278 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1803 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14809 ave 14809 max 14809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14809 Ave neighs/atom = 127.664 Neighbor list builds = 568 Dangerous builds = 336 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4789 -330.32957 -330.32957 649.59863 -1178.1162 1402.2363 1724.6757 -330.32957 0 4800 -330.35374 -330.35374 -559.21125 -587.08424 -643.82275 -446.72678 -330.35374 0 4900 -330.35629 -330.35629 -2.5503136 -12.272287 3.8083985 0.81294709 -330.35629 0 5000 -330.35632 -330.35632 1.3600695 3.2984745 0.3439128 0.43782128 -330.35632 0 5100 -330.35632 -330.35632 -0.3270441 -0.69496687 -0.52123451 0.23506908 -330.35632 0 5200 -330.35632 -330.35632 1.0621895 1.5185293 2.0058944 -0.33785515 -330.35632 0 5300 -330.35632 -330.35632 0.04527774 0.02000378 0.052028503 0.063800939 -330.35632 0 5400 -330.35632 -330.35632 0.059520419 0.086807038 0.0077767861 0.083977435 -330.35632 0 5500 -330.35632 -330.35632 -0.0001531547 -0.00048048003 0.00073039509 -0.00070937916 -330.35632 0 5600 -330.35632 -330.35632 1.9067725e-07 8.7881929e-05 4.3945892e-05 -0.00013125579 -330.35632 0 5700 -330.35632 -330.35632 -1.0851214e-07 2.4301583e-07 5.5264578e-07 -1.121198e-06 -330.35632 0 5795 -330.35632 -330.35632 5.3612574e-09 3.2387299e-09 3.000326e-09 9.8447163e-09 -330.35632 0 Loop time of 0.818243 on 1 procs for 1006 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 = -330.329565034 -330.356322581 -330.356322581 Force two-norm initial, final = 3.19585 1.83441e-11 Force max component initial, final = 2.13541 1.21837e-11 Final line search alpha, max atom move = 1 1.21837e-11 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67632 | 0.67632 | 0.67632 | 0.0 | 82.66 Neigh | 0.040086 | 0.040086 | 0.040086 | 0.0 | 4.90 Comm | 0.025115 | 0.025115 | 0.025115 | 0.0 | 3.07 Output | 0.00019956 | 0.00019956 | 0.00019956 | 0.0 | 0.02 Modify | 0.00098181 | 0.00098181 | 0.00098181 | 0.0 | 0.12 Other | | 0.07554 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 100 Dangerous builds = 62 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5795 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 5795 -330.35623 -330.35623 -2.7988978 -1.3548247 -2.0438851 -4.9979838 -330.35623 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: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 5795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5795 -330.35623 -330.35623 -2.7988978 -1.3548247 -2.0438851 -4.9979838 -330.35623 0 5800 -330.35623 -330.35623 0.84278486 0.84279292 1.8275274 -0.14196576 -330.35623 0 5900 -330.35624 -330.35624 -0.0033819046 -0.011492425 -0.015666753 0.017013464 -330.35624 0 6000 -330.35624 -330.35624 -0.00013931901 -0.0024638573 0.0055500505 -0.0035041502 -330.35624 0 6100 -330.35624 -330.35624 -0.00025770754 0.00048565805 -0.0010102711 -0.00024850961 -330.35624 0 6200 -330.35624 -330.35624 1.9024532e-07 2.0816115e-05 -2.2172982e-05 1.927603e-06 -330.35624 0 6300 -330.35624 -330.35624 -1.3328601e-08 -3.8838474e-08 -3.6818631e-10 -7.7914115e-10 -330.35624 0 6360 -330.35624 -330.35624 -6.0778462e-09 -5.6101636e-09 -5.1836604e-09 -7.4397147e-09 -330.35624 0 Loop time of 0.404384 on 1 procs for 565 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.356234831 -330.356235024 -330.356235024 Force two-norm initial, final = 0.00702185 1.64526e-11 Force max component initial, final = 0.00619074 9.21519e-12 Final line search alpha, max atom move = 1 9.21519e-12 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35443 | 0.35443 | 0.35443 | 0.0 | 87.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011558 | 0.011558 | 0.011558 | 0.0 | 2.86 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.03 Modify | 0.00049639 | 0.00049639 | 0.00049639 | 0.0 | 0.12 Other | | 0.03779 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6360 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 6360 -330.35622 -330.35622 -3.2502948 -1.6428166 -2.3949931 -5.7130746 -330.35622 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: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 6360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6360 -330.35622 -330.35622 -3.2502948 -1.6428166 -2.3949931 -5.7130746 -330.35622 0 6400 -330.35622 -330.35622 0.38203803 0.048649479 0.95607304 0.14139159 -330.35622 0 6500 -330.35622 -330.35622 0.092508288 0.0039614565 0.15279412 0.12076928 -330.35622 0 6600 -330.35622 -330.35622 -0.023362855 -0.090217429 0.046677516 -0.026548653 -330.35622 0 6700 -330.35622 -330.35622 -0.016633002 -0.010767441 -0.022700307 -0.016431257 -330.35622 0 6800 -330.35622 -330.35622 0.00022299751 0.00030082958 0.00033383627 3.4326671e-05 -330.35622 0 6900 -330.35622 -330.35622 6.7479004e-09 6.8526321e-09 2.2013269e-09 1.1189742e-08 -330.35622 0 6928 -330.35622 -330.35622 1.9860875e-08 1.3903525e-08 2.0285145e-08 2.5393956e-08 -330.35622 0 Loop time of 0.469201 on 1 procs for 568 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.356224655 -330.356224903 -330.356224903 Force two-norm initial, final = 0.00808219 4.48367e-11 Force max component initial, final = 0.00707647 3.14541e-11 Final line search alpha, max atom move = 1 3.14541e-11 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40794 | 0.40794 | 0.40794 | 0.0 | 86.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013735 | 0.013735 | 0.013735 | 0.0 | 2.93 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.03 Modify | 0.00062156 | 0.00062156 | 0.00062156 | 0.0 | 0.13 Other | | 0.04677 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6928 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 6928 -330.35629 -330.35629 -3.6962892 -1.9175636 -2.7452641 -6.42604 -330.35629 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: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 6928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6928 -330.35629 -330.35629 -3.6962892 -1.9175636 -2.7452641 -6.42604 -330.35629 0 7000 -330.35629 -330.35629 0.1132483 0.15682221 0.06590556 0.11701713 -330.35629 0 7100 -330.35629 -330.35629 -0.046330231 0.029043448 -0.14134288 -0.026691264 -330.35629 0 7200 -330.35629 -330.35629 -1.6710493e-05 -0.00089895301 -0.00074366853 0.0015924901 -330.35629 0 7300 -330.35629 -330.35629 -4.2059758e-07 -2.6834514e-06 1.9811459e-06 -5.5948731e-07 -330.35629 0 7400 -330.35629 -330.35629 3.4556545e-08 -1.3119256e-07 1.6443301e-07 7.0429188e-08 -330.35629 0 7500 -330.35629 -330.35629 -2.1912558e-09 -4.7105468e-09 3.2622725e-09 -5.1254931e-09 -330.35629 0 7501 -330.35629 -330.35629 2.0600904e-09 2.2832535e-09 1.3325697e-09 2.5644482e-09 -330.35629 0 Loop time of 0.427927 on 1 procs for 573 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.356291855 -330.356292168 -330.356292168 Force two-norm initial, final = 0.00914005 7.03207e-12 Force max component initial, final = 0.00795955 3.17643e-12 Final line search alpha, max atom move = 1 3.17643e-12 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37336 | 0.37336 | 0.37336 | 0.0 | 87.25 Neigh | 0.00098777 | 0.00098777 | 0.00098777 | 0.0 | 0.23 Comm | 0.012673 | 0.012673 | 0.012673 | 0.0 | 2.96 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.03 Modify | 0.00052381 | 0.00052381 | 0.00052381 | 0.0 | 0.12 Other | | 0.04025 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7501 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 7501 -330.35625 -330.35625 1.9049669 0.99147425 1.4177942 3.3056321 -330.35625 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: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 7501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7501 -330.35625 -330.35625 1.9049669 0.99147425 1.4177942 3.3056321 -330.35625 0 7600 -330.35625 -330.35625 0.0027193941 0.0028307345 0.0032764011 0.0020510468 -330.35625 0 7700 -330.35625 -330.35625 0.00060303992 0.00069013197 0.00054496769 0.00057402008 -330.35625 0 7800 -330.35625 -330.35625 0.00012450849 0.00010664645 0.00014692281 0.00011995621 -330.35625 0 7900 -330.35625 -330.35625 2.1929358e-06 -4.0786274e-07 3.5830931e-07 6.6283608e-06 -330.35625 0 7940 -330.35625 -330.35625 -8.902408e-09 -8.0242424e-09 -1.0417409e-08 -8.2655724e-09 -330.35625 0 Loop time of 0.325875 on 1 procs for 439 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 = -330.356248783 -330.356248866 -330.356248866 Force two-norm initial, final = 0.00470664 3.37457e-11 Force max component initial, final = 0.00409447 1.29034e-11 Final line search alpha, max atom move = 1 1.29034e-11 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2857 | 0.2857 | 0.2857 | 0.0 | 87.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0091953 | 0.0091953 | 0.0091953 | 0.0 | 2.82 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.00039458 | 0.00039458 | 0.00039458 | 0.0 | 0.12 Other | | 0.03051 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7940 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 7940 -330.35622 -330.35622 1.7940282 0.92465123 1.3301771 3.1272562 -330.35622 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: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 7940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7940 -330.35622 -330.35622 1.7940282 0.92465123 1.3301771 3.1272562 -330.35622 0 8000 -330.35622 -330.35622 -0.0058806586 -0.028270882 0.054865683 -0.044236776 -330.35622 0 8100 -330.35622 -330.35622 -2.5891904e-05 -0.00029794098 9.1991602e-05 0.00012827367 -330.35622 0 8200 -330.35622 -330.35622 7.1348063e-06 8.8411879e-06 8.7929286e-06 3.7703024e-06 -330.35622 0 8300 -330.35622 -330.35622 3.6733411e-11 -9.1024165e-09 1.7447618e-09 7.4678548e-09 -330.35622 0 8386 -330.35622 -330.35622 4.0793852e-10 -1.7742173e-10 -2.2535826e-10 1.6265955e-09 -330.35622 0 Loop time of 0.337764 on 1 procs for 446 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 = -330.356224829 -330.356224903 -330.356224903 Force two-norm initial, final = 0.0044422 4.07379e-12 Force max component initial, final = 0.00387354 2.01476e-12 Final line search alpha, max atom move = 1 2.01476e-12 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29479 | 0.29479 | 0.29479 | 0.0 | 87.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0096614 | 0.0096614 | 0.0096614 | 0.0 | 2.86 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.03 Modify | 0.00042009 | 0.00042009 | 0.00042009 | 0.0 | 0.12 Other | | 0.03279 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8386 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 8386 -330.35622 -330.35622 1.6824493 0.85615942 1.2424545 2.9487339 -330.35622 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: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 8386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8386 -330.35622 -330.35622 1.6824493 0.85615942 1.2424545 2.9487339 -330.35622 0 8400 -330.35622 -330.35622 0.32824639 0.53806054 0.41048126 0.036197371 -330.35622 0 8500 -330.35622 -330.35622 -0.010873699 -0.0095509218 -0.01264094 -0.010429234 -330.35622 0 8560 -330.35622 -330.35622 -7.7810901e-06 -0.00012847353 -9.046888e-06 0.00011417715 -330.35622 0 Loop time of 0.135789 on 1 procs for 174 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.35622022 -330.356220286 -330.356220286 Force two-norm initial, final = 0.00417739 2.21522e-07 Force max component initial, final = 0.00365242 1.59133e-07 Final line search alpha, max atom move = 1 1.59133e-07 Iterations, force evaluations = 174 348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11825 | 0.11825 | 0.11825 | 0.0 | 87.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0038683 | 0.0038683 | 0.0038683 | 0.0 | 2.85 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.03 Modify | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.13 Other | | 0.01346 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8560 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 8560 -330.35623 -330.35623 1.5699455 0.78544511 1.1546074 2.7697841 -330.35623 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: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 8560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8560 -330.35623 -330.35623 1.5699455 0.78544511 1.1546074 2.7697841 -330.35623 0 8600 -330.35624 -330.35624 -0.035536441 -0.028279381 -0.041691512 -0.036638429 -330.35624 0 8693 -330.35624 -330.35624 -0.0039558621 -0.012100417 0.014678182 -0.014445352 -330.35624 0 Loop time of 0.101295 on 1 procs for 133 steps with 116 atoms 102.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.356234965 -330.356235024 -330.356235024 Force two-norm initial, final = 0.00391182 2.96102e-05 Force max component initial, final = 0.00343077 1.81811e-05 Final line search alpha, max atom move = 1 1.81811e-05 Iterations, force evaluations = 133 266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.088637 | 0.088637 | 0.088637 | 0.0 | 87.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0028806 | 0.0028806 | 0.0028806 | 0.0 | 2.84 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.02 Modify | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.13 Other | | 0.009625 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8693 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 8693 -330.35623 -330.35623 -0.77463059 -0.39614346 -0.55141996 -1.3763283 -330.35623 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: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 8693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8693 -330.35623 -330.35623 -0.77463059 -0.39614346 -0.55141996 -1.3763283 -330.35623 0 8700 -330.35623 -330.35623 0.064176908 0.08325084 -0.018650531 0.12793041 -330.35623 0 8800 -330.35623 -330.35623 0.0018800094 0.02750517 -0.0079576882 -0.013907453 -330.35623 0 8900 -330.35623 -330.35623 2.7806307e-05 4.8186406e-05 0.00031770953 -0.00028247701 -330.35623 0 9000 -330.35623 -330.35623 8.164549e-07 -1.124121e-05 9.4044106e-06 4.2861637e-06 -330.35623 0 9014 -330.35623 -330.35623 9.6549418e-07 -1.7172104e-06 5.6923752e-06 -1.0786822e-06 -330.35623 0 Loop time of 0.260609 on 1 procs for 321 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.356225221 -330.356225235 -330.356225235 Force two-norm initial, final = 0.00193494 8.26758e-09 Force max component initial, final = 0.00170478 7.05082e-09 Final line search alpha, max atom move = 1 7.05082e-09 Iterations, force evaluations = 321 642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22739 | 0.22739 | 0.22739 | 0.0 | 87.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0073786 | 0.0073786 | 0.0073786 | 0.0 | 2.83 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.02 Modify | 0.0003233 | 0.0003233 | 0.0003233 | 0.0 | 0.12 Other | | 0.02546 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9014 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 9014 -330.35622 -330.35622 -0.79878885 -0.40178409 -0.58803233 -1.4065501 -330.35622 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: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 9014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9014 -330.35622 -330.35622 -0.79878885 -0.40178409 -0.58803233 -1.4065501 -330.35622 0 9038 -330.35622 -330.35622 -0.015238082 0.029733886 0.021876874 -0.097325005 -330.35622 0 Loop time of 0.0170341 on 1 procs for 24 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 = -330.356220271 -330.356220284 -330.356220284 Force two-norm initial, final = 0.00198821 0.000141337 Force max component initial, final = 0.00174221 0.000120551 Final line search alpha, max atom move = 1 0.000120551 Iterations, force evaluations = 24 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014941 | 0.014941 | 0.014941 | 0.0 | 87.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00049925 | 0.00049925 | 0.00049925 | 0.0 | 2.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.861e-05 | 2.861e-05 | 2.861e-05 | 0.0 | 0.17 Other | | 0.001565 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9038 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 9038 -330.35622 -330.35622 -0.84214546 -0.38976672 -0.58808094 -1.5485887 -330.35622 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: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 9038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9038 -330.35622 -330.35622 -0.84214546 -0.38976672 -0.58808094 -1.5485887 -330.35622 0 9100 -330.35622 -330.35622 -0.017959418 0.18676619 -0.18537741 -0.055267037 -330.35622 0 9200 -330.35622 -330.35622 -0.026861854 -0.036144077 -0.0054094509 -0.039032033 -330.35622 0 9300 -330.35622 -330.35622 -9.8461954e-05 7.9166197e-05 -0.00020272084 -0.00017183122 -330.35622 0 9400 -330.35622 -330.35622 -3.6613274e-06 -3.2531983e-05 -3.0921145e-05 5.2469145e-05 -330.35622 0 9495 -330.35622 -330.35622 1.7358046e-09 4.4260934e-08 2.4144897e-08 -6.3198417e-08 -330.35622 0 Loop time of 0.372138 on 1 procs for 457 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 = -330.356220153 -330.356220175 -330.356220175 Force two-norm initial, final = 0.00214752 1.01358e-10 Force max component initial, final = 0.00191815 7.82802e-11 Final line search alpha, max atom move = 1 7.82802e-11 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32416 | 0.32416 | 0.32416 | 0.0 | 87.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010807 | 0.010807 | 0.010807 | 0.0 | 2.90 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00049233 | 0.00049233 | 0.00049233 | 0.0 | 0.13 Other | | 0.03661 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9495 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 9495 -330.35622 -330.35622 -0.85495498 -0.43695837 -0.6319188 -1.4959878 -330.35622 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: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 9495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9495 -330.35622 -330.35622 -0.85495498 -0.43695837 -0.6319188 -1.4959878 -330.35622 0 9500 -330.35622 -330.35622 0.040444773 0.10477289 0.15533046 -0.13876903 -330.35622 0 9600 -330.35622 -330.35622 0.013681739 0.026290317 -0.0014094996 0.016164398 -330.35622 0 9700 -330.35622 -330.35622 0.0038364732 0.0056395562 0.00114386 0.0047260034 -330.35622 0 9800 -330.35622 -330.35622 8.1549361e-06 5.5250825e-06 -8.0639069e-07 1.9746116e-05 -330.35622 0 9900 -330.35622 -330.35622 -8.5111282e-08 -9.0164241e-07 -4.6016622e-07 1.1064748e-06 -330.35622 0 10000 -330.35622 -330.35622 8.1918297e-09 1.3696531e-08 -7.6473689e-09 1.8526328e-08 -330.35622 0 10033 -330.35622 -330.35622 -4.8550415e-10 -1.8886947e-09 9.7848327e-10 -5.4630106e-10 -330.35622 0 Loop time of 0.432225 on 1 procs for 538 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 = -330.356224886 -330.356224903 -330.356224903 Force two-norm initial, final = 0.00212094 3.53734e-12 Force max component initial, final = 0.00185299 2.33941e-12 Final line search alpha, max atom move = 1 2.33941e-12 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37667 | 0.37667 | 0.37667 | 0.0 | 87.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01238 | 0.01238 | 0.01238 | 0.0 | 2.86 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.03 Modify | 0.00055504 | 0.00055504 | 0.00055504 | 0.0 | 0.13 Other | | 0.04251 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10033 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 10033 -330.35622 -330.35622 0.43103672 0.22058684 0.31877144 0.75375189 -330.35622 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: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 10033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10033 -330.35622 -330.35622 0.43103672 0.22058684 0.31877144 0.75375189 -330.35622 0 10100 -330.35622 -330.35622 -0.013106922 -0.0065946219 0.00080574351 -0.033531889 -330.35622 0 10200 -330.35622 -330.35622 -5.1220736e-05 -1.9655315e-05 -4.7834512e-05 -8.6172381e-05 -330.35622 0 10300 -330.35622 -330.35622 -8.5128799e-07 -5.8055997e-07 -8.1645992e-07 -1.1568441e-06 -330.35622 0 10351 -330.35622 -330.35622 1.6044851e-08 1.2636015e-07 -7.8502878e-08 2.772749e-10 -330.35622 0 Loop time of 0.233295 on 1 procs for 318 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.35622193 -330.356221934 -330.356221934 Force two-norm initial, final = 0.00106897 1.88493e-10 Force max component initial, final = 0.000933627 1.56515e-10 Final line search alpha, max atom move = 1 1.56515e-10 Iterations, force evaluations = 318 636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20427 | 0.20427 | 0.20427 | 0.0 | 87.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0066159 | 0.0066159 | 0.0066159 | 0.0 | 2.84 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.03 Modify | 0.0002892 | 0.0002892 | 0.0002892 | 0.0 | 0.12 Other | | 0.02206 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10351 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 10351 -330.35622 -330.35622 0.42406175 0.216294 0.31329044 0.74260082 -330.35622 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: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 10351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10351 -330.35622 -330.35622 0.42406175 0.216294 0.31329044 0.74260082 -330.35622 0 10400 -330.35622 -330.35622 -0.0068829545 -0.0089192542 -0.0031665992 -0.0085630102 -330.35622 0 10434 -330.35622 -330.35622 -0.0042373231 -0.0072135517 0.00051874558 -0.0060171631 -330.35622 0 Loop time of 0.071789 on 1 procs for 83 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.356220171 -330.356220175 -330.356220175 Force two-norm initial, final = 0.00105244 1.20985e-05 Force max component initial, final = 0.000919816 8.935e-06 Final line search alpha, max atom move = 1 8.935e-06 Iterations, force evaluations = 83 166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.062225 | 0.062225 | 0.062225 | 0.0 | 86.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020871 | 0.0020871 | 0.0020871 | 0.0 | 2.91 Output | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.03 Modify | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.13 Other | | 0.007365 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10434 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 10434 -330.35622 -330.35622 0.41281553 0.20470941 0.30832237 0.72541481 -330.35622 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: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 10434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10434 -330.35622 -330.35622 0.41281553 0.20470941 0.30832237 0.72541481 -330.35622 0 10493 -330.35622 -330.35622 -0.0057399763 -0.008827374 -0.0037425432 -0.0046500117 -330.35622 0 Loop time of 0.040982 on 1 procs for 59 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 = -330.356219622 -330.356219626 -330.356219626 Force two-norm initial, final = 0.00102724 1.40405e-05 Force max component initial, final = 0.000898529 1.0934e-05 Final line search alpha, max atom move = 1 1.0934e-05 Iterations, force evaluations = 59 118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036061 | 0.036061 | 0.036061 | 0.0 | 87.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011499 | 0.0011499 | 0.0011499 | 0.0 | 2.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.1498e-05 | 5.1498e-05 | 5.1498e-05 | 0.0 | 0.13 Other | | 0.003719 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10493 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 10493 -330.35622 -330.35622 0.40427839 0.19866984 0.2985711 0.71559423 -330.35622 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: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 10493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10493 -330.35622 -330.35622 0.40427839 0.19866984 0.2985711 0.71559423 -330.35622 0 10500 -330.35622 -330.35622 -0.023973702 -0.073644202 -0.042280581 0.044003677 -330.35622 0 10600 -330.35622 -330.35622 -0.001604354 -0.0035829079 0.00050868739 -0.0017388416 -330.35622 0 10661 -330.35622 -330.35622 4.8868253e-05 -9.0303415e-05 2.4218375e-05 0.0002126898 -330.35622 0 Loop time of 0.125825 on 1 procs for 168 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 = -330.356220282 -330.356220286 -330.356220286 Force two-norm initial, final = 0.00100993 3.71347e-07 Force max component initial, final = 0.000886365 2.63446e-07 Final line search alpha, max atom move = 1 2.63446e-07 Iterations, force evaluations = 168 336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11016 | 0.11016 | 0.11016 | 0.0 | 87.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0035741 | 0.0035741 | 0.0035741 | 0.0 | 2.84 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.02 Modify | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.14 Other | | 0.01189 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10661 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 10661 -330.35622 -330.35622 -0.20406189 -0.10329096 -0.15042969 -0.35846501 -330.35622 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: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 10661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10661 -330.35622 -330.35622 -0.20406189 -0.10329096 -0.15042969 -0.35846501 -330.35622 0 10700 -330.35622 -330.35622 0.03507743 0.016950592 0.054982061 0.033299637 -330.35622 0 10800 -330.35622 -330.35622 9.3702886e-05 0.00072231763 0.0008259886 -0.0012671976 -330.35622 0 10900 -330.35622 -330.35622 3.3126268e-05 3.0095574e-05 3.2295559e-05 3.6987673e-05 -330.35622 0 11000 -330.35622 -330.35622 1.3801195e-07 2.4901536e-07 2.0460947e-07 -3.9588968e-08 -330.35622 0 11066 -330.35622 -330.35622 -1.1988348e-07 -1.130773e-07 -1.6279509e-07 -8.3778046e-08 -330.35622 0 Loop time of 0.318459 on 1 procs for 405 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 = -330.356219804 -330.356219805 -330.356219805 Force two-norm initial, final = 0.000507274 2.67148e-10 Force max component initial, final = 0.00044401 2.01645e-10 Final line search alpha, max atom move = 1 2.01645e-10 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27804 | 0.27804 | 0.27804 | 0.0 | 87.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0090599 | 0.0090599 | 0.0090599 | 0.0 | 2.84 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.02 Modify | 0.00035357 | 0.00035357 | 0.00035357 | 0.0 | 0.11 Other | | 0.03094 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11066 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 11066 -330.35622 -330.35622 -0.20587326 -0.10431335 -0.15182633 -0.3614801 -330.35622 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: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 11066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11066 -330.35622 -330.35622 -0.20587326 -0.10431335 -0.15182633 -0.3614801 -330.35622 0 11100 -330.35622 -330.35622 -0.0015175062 -0.00077806071 -0.0028712981 -0.00090315972 -330.35622 0 11200 -330.35622 -330.35622 -0.00011536643 -0.00012882228 -0.00011013828 -0.00010713872 -330.35622 0 11257 -330.35622 -330.35622 6.6368725e-06 5.9106836e-06 7.0606428e-06 6.939291e-06 -330.35622 0 Loop time of 0.15331 on 1 procs for 191 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.356219625 -330.356219626 -330.356219626 Force two-norm initial, final = 0.000511647 1.65815e-08 Force max component initial, final = 0.000447744 8.74561e-09 Final line search alpha, max atom move = 1 8.74561e-09 Iterations, force evaluations = 191 382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13356 | 0.13356 | 0.13356 | 0.0 | 87.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0043762 | 0.0043762 | 0.0043762 | 0.0 | 2.85 Output | 3.624e-05 | 3.624e-05 | 3.624e-05 | 0.0 | 0.02 Modify | 0.00026393 | 0.00026393 | 0.00026393 | 0.0 | 0.17 Other | | 0.01507 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11257 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 11257 -330.35622 -330.35622 -0.20762388 -0.10541217 -0.15319143 -0.36426803 -330.35622 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: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 11257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11257 -330.35622 -330.35622 -0.20762388 -0.10541217 -0.15319143 -0.36426803 -330.35622 0 11300 -330.35622 -330.35622 0.00020158076 0.00040329542 0.00083355205 -0.00063210517 -330.35622 0 11400 -330.35622 -330.35622 7.7887292e-06 2.5354368e-06 1.4489182e-05 6.3415691e-06 -330.35622 0 11500 -330.35622 -330.35622 4.7467987e-07 2.2191222e-09 1.876863e-07 1.2341342e-06 -330.35622 0 11600 -330.35622 -330.35622 8.2603152e-09 9.310606e-09 8.7498495e-09 6.7204901e-09 -330.35622 0 11609 -330.35622 -330.35622 -4.888248e-08 -1.9092835e-08 -7.2379083e-08 -5.5175523e-08 -330.35622 0 Loop time of 0.26785 on 1 procs for 352 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.356219749 -330.35621975 -330.35621975 Force two-norm initial, final = 0.000515784 1.15471e-10 Force max component initial, final = 0.000451198 8.96517e-11 Final line search alpha, max atom move = 1 8.96517e-11 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23421 | 0.23421 | 0.23421 | 0.0 | 87.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0075822 | 0.0075822 | 0.0075822 | 0.0 | 2.83 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.03 Modify | 0.00035691 | 0.00035691 | 0.00035691 | 0.0 | 0.13 Other | | 0.02563 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11609 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 11609 -330.35622 -330.35622 0.10403914 0.052844876 0.076774961 0.18249757 -330.35622 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: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 11609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11609 -330.35622 -330.35622 0.10403914 0.052844876 0.076774961 0.18249757 -330.35622 0 11700 -330.35622 -330.35622 8.5714185e-05 0.00018727535 -0.0002553344 0.00032520161 -330.35622 0 11794 -330.35622 -330.35622 -4.4606256e-07 -6.5277459e-06 -3.9439978e-06 9.133556e-06 -330.35622 0 Loop time of 0.139617 on 1 procs for 185 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.35621965 -330.35621965 -330.35621965 Force two-norm initial, final = 0.000258431 1.47799e-08 Force max component initial, final = 0.000226049 1.13132e-08 Final line search alpha, max atom move = 1 1.13132e-08 Iterations, force evaluations = 185 370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12202 | 0.12202 | 0.12202 | 0.0 | 87.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0039861 | 0.0039861 | 0.0039861 | 0.0 | 2.86 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.01 Modify | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.12 Other | | 0.01344 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11794 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 11794 -330.35622 -330.35622 0.10359947 0.052562343 0.076427965 0.1818081 -330.35622 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: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 11794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11794 -330.35622 -330.35622 0.10359947 0.052562343 0.076427965 0.1818081 -330.35622 0 11800 -330.35622 -330.35622 0.010572459 -0.011287938 -0.0085909988 0.051596313 -330.35622 0 11900 -330.35622 -330.35622 7.2870609e-06 -1.1000698e-06 3.6046605e-06 1.9356592e-05 -330.35622 0 12000 -330.35622 -330.35622 4.1394912e-08 -1.6140716e-06 1.0513221e-06 6.8693422e-07 -330.35622 0 12005 -330.35622 -330.35622 2.6522629e-07 -7.4701759e-07 1.4181144e-06 1.2458208e-07 -330.35622 0 Loop time of 0.163391 on 1 procs for 211 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.356219626 -330.356219626 -330.356219626 Force two-norm initial, final = 0.0002574 1.99744e-09 Force max component initial, final = 0.000225195 1.75654e-09 Final line search alpha, max atom move = 1 1.75654e-09 Iterations, force evaluations = 211 422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14267 | 0.14267 | 0.14267 | 0.0 | 87.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0047159 | 0.0047159 | 0.0047159 | 0.0 | 2.89 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.03 Modify | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.12 Other | | 0.01577 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12005 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 12005 -330.35622 -330.35622 0.10316094 0.052292135 0.076090212 0.18110046 -330.35622 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: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 12005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12005 -330.35622 -330.35622 0.10316094 0.052292135 0.076090212 0.18110046 -330.35622 0 12100 -330.35622 -330.35622 -0.0007391472 -0.00072396154 -0.00074154583 -0.00075193424 -330.35622 0 12200 -330.35622 -330.35622 -2.4637496e-07 3.3760311e-07 5.2983458e-07 -1.6065626e-06 -330.35622 0 12285 -330.35622 -330.35622 1.5679884e-08 1.7864721e-08 1.9924897e-08 9.2500342e-09 -330.35622 0 Loop time of 0.22253 on 1 procs for 280 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 = -330.356219677 -330.356219678 -330.356219678 Force two-norm initial, final = 0.000256357 3.53398e-11 Force max component initial, final = 0.000224319 2.46798e-11 Final line search alpha, max atom move = 1 2.46798e-11 Iterations, force evaluations = 280 560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19442 | 0.19442 | 0.19442 | 0.0 | 87.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0063205 | 0.0063205 | 0.0063205 | 0.0 | 2.84 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.01 Modify | 0.00025654 | 0.00025654 | 0.00025654 | 0.0 | 0.12 Other | | 0.0215 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12285 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 12285 -330.35622 -330.35622 -0.051524364 -0.02611247 -0.038000447 -0.090460177 -330.35622 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: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 12285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12285 -330.35622 -330.35622 -0.051524364 -0.02611247 -0.038000447 -0.090460177 -330.35622 0 12300 -330.35622 -330.35622 0.00016681659 -0.00044489862 -0.00045865441 0.0014040028 -330.35622 0 12400 -330.35622 -330.35622 4.2082079e-06 1.3729509e-05 -6.8226495e-06 5.7177639e-06 -330.35622 0 12500 -330.35622 -330.35622 -1.5277421e-07 -5.4520085e-08 -1.879392e-07 -2.1586335e-07 -330.35622 0 12569 -330.35622 -330.35622 7.0062567e-11 2.2326225e-09 -4.8764107e-09 2.8539759e-09 -330.35622 0 Loop time of 0.223561 on 1 procs for 284 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 = -330.356219642 -330.356219642 -330.356219642 Force two-norm initial, final = 0.000128045 8.01923e-12 Force max component initial, final = 0.000112048 6.04013e-12 Final line search alpha, max atom move = 1 6.04013e-12 Iterations, force evaluations = 284 568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19543 | 0.19543 | 0.19543 | 0.0 | 87.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0063078 | 0.0063078 | 0.0063078 | 0.0 | 2.82 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.02 Modify | 0.00027132 | 0.00027132 | 0.00027132 | 0.0 | 0.12 Other | | 0.02149 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12569 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 12569 -330.35622 -330.35622 -0.051634172 -0.026181462 -0.038086245 -0.090634809 -330.35622 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: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 12569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12569 -330.35622 -330.35622 -0.051634172 -0.026181462 -0.038086245 -0.090634809 -330.35622 0 12600 -330.35622 -330.35622 0.00013852329 0.0015655341 -0.0011298273 -2.0136946e-05 -330.35622 0 12648 -330.35622 -330.35622 3.2981946e-05 6.4950854e-05 0.00012172894 -8.7733954e-05 -330.35622 0 Loop time of 0.061523 on 1 procs for 79 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 = -330.356219626 -330.356219626 -330.356219626 Force two-norm initial, final = 0.000128304 4.52095e-07 Force max component initial, final = 0.000112264 1.50779e-07 Final line search alpha, max atom move = 1 1.50779e-07 Iterations, force evaluations = 79 158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053726 | 0.053726 | 0.053726 | 0.0 | 87.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018289 | 0.0018289 | 0.0018289 | 0.0 | 2.97 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.03 Modify | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.12 Other | | 0.005872 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12648 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 12648 -330.35622 -330.35622 -0.051710999 -0.026185519 -0.038050284 -0.090897193 -330.35622 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: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 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 : 12648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12648 -330.35622 -330.35622 -0.051710999 -0.026185519 -0.038050284 -0.090897193 -330.35622 0 12700 -330.35622 -330.35622 -9.0354482e-06 -5.2731381e-05 -7.1261545e-05 9.6886581e-05 -330.35622 0 12800 -330.35622 -330.35622 -6.2973272e-06 -6.4064559e-06 -5.7524357e-06 -6.7330898e-06 -330.35622 0 12884 -330.35622 -330.35622 -5.8074012e-09 -3.2618143e-09 -9.7669842e-09 -4.3934052e-09 -330.35622 0 Loop time of 0.200646 on 1 procs for 236 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.356219628 -330.356219629 -330.356219629 Force two-norm initial, final = 0.000128571 1.46657e-11 Force max component initial, final = 0.000112589 1.20978e-11 Final line search alpha, max atom move = 1 1.20978e-11 Iterations, force evaluations = 236 472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17399 | 0.17399 | 0.17399 | 0.0 | 86.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0059404 | 0.0059404 | 0.0059404 | 0.0 | 2.96 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.02 Modify | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.12 Other | | 0.02043 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3411 ave 3411 max 3411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14765 ave 14765 max 14765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14765 Ave neighs/atom = 127.284 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:11 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.08997 4.08997 4.08997 Created orthogonal box = (0 0 0) to (5.00917 2.89205 136.958) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.6789 5.7841 7.08404 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 2 1 35 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) = 4.354 | 4.354 | 4.354 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -329.14132 -329.14132 3401.966 -525.33478 -525.33478 11256.568 -329.14132 0 100 -330.09229 -330.09229 -99.101743 -66.552643 -143.39977 -87.35282 -330.09229 0 200 -330.09668 -330.09668 -59.219898 -73.342613 103.15911 -207.47619 -330.09668 0 300 -330.09923 -330.09923 -6.9159577 -9.8356901 -5.5403601 -5.3718229 -330.09923 0 400 -330.09939 -330.09939 5.0755592 -19.939105 10.36096 24.804823 -330.09939 0 500 -330.45046 -330.45046 -414.24535 -25.636399 -837.58475 -379.51489 -330.45046 0 600 -330.50777 -330.50777 -212.56612 -125.83796 -218.51821 -293.34219 -330.50777 0 700 -330.53861 -330.53861 59.205422 35.112422 94.219366 48.284479 -330.53861 0 800 -330.54519 -330.54519 -65.631342 220.28618 -297.96143 -119.21877 -330.54519 0 900 -330.55737 -330.55737 129.5286 78.155455 183.13215 127.29819 -330.55737 0 1000 -330.55875 -330.55875 -0.34906954 15.479376 38.456292 -54.982877 -330.55875 0 1100 -330.56674 -330.56674 15.353062 14.917544 21.951136 9.1905071 -330.56674 0 1200 -330.56706 -330.56706 14.039838 16.69535 46.109737 -20.685574 -330.56706 0 1300 -330.56719 -330.56719 31.462117 22.018059 35.155947 37.212345 -330.56719 0 1400 -330.56737 -330.56737 -2.3406905 0.60946024 3.1190132 -10.750545 -330.56737 0 1500 -330.5675 -330.5675 -8.1021212 -17.999834 2.1931531 -8.4996823 -330.5675 0 1600 -330.56754 -330.56754 -0.55391658 -6.3182688 0.20871769 4.4478014 -330.56754 0 1700 -330.56778 -330.56778 -0.44746569 0.043766355 0.22338713 -1.6095505 -330.56778 0 1800 -330.56779 -330.56779 0.045713787 0.0635838 -0.28316524 0.3567228 -330.56779 0 1900 -330.56779 -330.56779 -0.31112833 -0.67158359 -0.25771419 -0.0040872104 -330.56779 0 2000 -330.56779 -330.56779 -0.092851789 -0.087491831 0.0002327506 -0.19129629 -330.56779 0 2100 -330.56779 -330.56779 -0.3075377 -0.10880515 -0.42713923 -0.38666873 -330.56779 0 2200 -330.56779 -330.56779 -0.069876264 -0.31861507 0.17096614 -0.061979859 -330.56779 0 2300 -330.56779 -330.56779 -0.16706723 -0.44218375 -0.1560166 0.096998654 -330.56779 0 2400 -330.56779 -330.56779 -0.0022597853 -0.0014593177 -0.0058440409 0.00052400262 -330.56779 0 2440 -330.56779 -330.56779 -0.0087257372 -0.027787583 0.024645652 -0.023035281 -330.56779 0 Loop time of 2.19797 on 1 procs for 2440 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.14131683 -330.567787029 -330.567787029 Force two-norm initial, final = 15.1224 5.64862e-05 Force max component initial, final = 13.9398 3.4489e-05 Final line search alpha, max atom move = 1 3.4489e-05 Iterations, force evaluations = 2440 4877 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5275 | 1.5275 | 1.5275 | 0.0 | 69.49 Neigh | 0.39921 | 0.39921 | 0.39921 | 0.0 | 18.16 Comm | 0.085886 | 0.085886 | 0.085886 | 0.0 | 3.91 Output | 0.00046968 | 0.00046968 | 0.00046968 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1849 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3432 ave 3432 max 3432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14811 ave 14811 max 14811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14811 Ave neighs/atom = 127.681 Neighbor list builds = 1070 Dangerous builds = 645 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2440 -329.00395 -329.00395 3664.2498 1425.6847 -2429.8771 11996.942 -329.00395 0 2500 -330.04545 -330.04545 718.38878 483.64569 608.33521 1063.1854 -330.04545 0 2600 -330.39639 -330.39639 -531.29178 -584.06194 -408.75782 -601.0556 -330.39639 0 2700 -330.54736 -330.54736 -133.60462 -110.28513 -190.77042 -99.75833 -330.54736 0 2800 -330.55876 -330.55876 2.1118684 -85.369131 -67.085428 158.79016 -330.55876 0 2900 -330.55995 -330.55995 12.345768 18.678274 2.1900621 16.168969 -330.55995 0 3000 -330.56094 -330.56094 1.6459274 -3.8763584 4.6409847 4.1731561 -330.56094 0 3100 -330.56121 -330.56121 -22.844153 -31.19297 -32.201849 -5.137639 -330.56121 0 3200 -330.56134 -330.56134 -5.1424777 -9.9918599 0.5347617 -5.9703348 -330.56134 0 3300 -330.56138 -330.56138 -6.0750149 -12.314498 -2.124737 -3.7858094 -330.56138 0 3400 -330.56145 -330.56145 5.3922173 0.32716835 12.856119 2.9933648 -330.56145 0 3500 -330.56148 -330.56148 0.0026949858 0.014869505 -0.73145371 0.72466916 -330.56148 0 3600 -330.56149 -330.56149 0.53685886 1.4734766 0.79628558 -0.65918565 -330.56149 0 3700 -330.56149 -330.56149 0.49998671 1.8868588 0.024069744 -0.41096846 -330.56149 0 3800 -330.56149 -330.56149 0.36955313 -0.68210874 0.78482396 1.0059442 -330.56149 0 3900 -330.56149 -330.56149 0.50339453 0.25042816 0.57145205 0.68830337 -330.56149 0 4000 -330.56149 -330.56149 0.49862945 0.26064065 0.57238522 0.66286248 -330.56149 0 4100 -330.56149 -330.56149 0.4593106 0.38300317 0.69533639 0.29959225 -330.56149 0 4200 -330.56149 -330.56149 0.36239585 -0.68451758 1.8541312 -0.082426107 -330.56149 0 4300 -330.56149 -330.56149 0.0014031508 -0.0034081366 9.6495645e-05 0.0075210933 -330.56149 0 4400 -330.56149 -330.56149 0.015123593 0.0093902283 0.030201505 0.0057790454 -330.56149 0 4500 -330.56149 -330.56149 0.058153183 0.071708079 0.040638163 0.062113307 -330.56149 0 4600 -330.56149 -330.56149 0.025915399 0.018976078 0.022953666 0.035816454 -330.56149 0 4700 -330.56149 -330.56149 -0.00030217126 0.0018447414 -0.0069525774 0.0042013223 -330.56149 0 4789 -330.56149 -330.56149 -0.010541622 -0.0067735512 -0.012372448 -0.012478868 -330.56149 0 Loop time of 1.93682 on 1 procs for 2349 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -329.003949082 -330.561494475 -330.561494475 Force two-norm initial, final = 16.4353 2.33601e-05 Force max component initial, final = 14.8537 1.54496e-05 Final line search alpha, max atom move = 1 1.54496e-05 Iterations, force evaluations = 2349 4692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.488 | 1.488 | 1.488 | 0.0 | 76.83 Neigh | 0.20999 | 0.20999 | 0.20999 | 0.0 | 10.84 Comm | 0.067112 | 0.067112 | 0.067112 | 0.0 | 3.47 Output | 0.0004456 | 0.0004456 | 0.0004456 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1713 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3431 ave 3431 max 3431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14809 ave 14809 max 14809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14809 Ave neighs/atom = 127.664 Neighbor list builds = 568 Dangerous builds = 336 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4789 -330.52653 -330.52653 -407.44651 -207.35835 -213.80342 -801.17776 -330.52653 0 4800 -330.52858 -330.52858 -106.40932 -38.913731 -243.01859 -37.295649 -330.52858 0 4900 -330.52941 -330.52941 9.7603233 9.5074532 6.5748545 13.198662 -330.52941 0 5000 -330.52944 -330.52944 1.0225195 0.96554466 0.96797812 1.1340358 -330.52944 0 5100 -330.52944 -330.52944 -0.34516674 -0.57001115 -0.26105214 -0.20443694 -330.52944 0 5200 -330.52944 -330.52944 -0.076816347 -0.34269839 0.045261957 0.066987394 -330.52944 0 5300 -330.52944 -330.52944 -0.03748164 0.032672398 -0.14961152 0.004494197 -330.52944 0 5400 -330.52944 -330.52944 -0.047286299 -0.1260358 -0.0034961781 -0.012326913 -330.52944 0 5500 -330.52944 -330.52944 0.0032488775 -0.01513387 0.01765372 0.0072267826 -330.52944 0 5600 -330.52944 -330.52944 3.0133408e-06 -3.5028695e-05 3.4832775e-05 9.2359422e-06 -330.52944 0 5700 -330.52944 -330.52944 -2.9677961e-08 -3.7625522e-07 -1.7918211e-07 4.6640345e-07 -330.52944 0 5800 -330.52944 -330.52944 1.2941013e-08 1.5259033e-08 1.0612872e-08 1.2951135e-08 -330.52944 0 5853 -330.52944 -330.52944 6.6392781e-09 7.6974879e-09 6.4535239e-09 5.7668225e-09 -330.52944 0 Loop time of 0.8576 on 1 procs for 1064 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 = -330.526529422 -330.529444889 -330.529444889 Force two-norm initial, final = 1.0633 1.70586e-11 Force max component initial, final = 0.991978 9.52574e-12 Final line search alpha, max atom move = 1 9.52574e-12 Iterations, force evaluations = 1064 2128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70909 | 0.70909 | 0.70909 | 0.0 | 82.68 Neigh | 0.041243 | 0.041243 | 0.041243 | 0.0 | 4.81 Comm | 0.026643 | 0.026643 | 0.026643 | 0.0 | 3.11 Output | 0.00021458 | 0.00021458 | 0.00021458 | 0.0 | 0.03 Modify | 0.0010257 | 0.0010257 | 0.0010257 | 0.0 | 0.12 Other | | 0.07938 | | | 9.26 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: 14803 ave 14803 max 14803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14803 Ave neighs/atom = 127.612 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 : 5853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5853 -330.30367 -330.30367 951.89944 -1119.2097 1618.2171 2356.6909 -330.30367 0 5900 -330.33944 -330.33944 -12.475144 -17.60298 -18.186694 -1.6357589 -330.33944 0 6000 -330.34083 -330.34083 11.164928 -1.6656179 17.95826 17.202142 -330.34083 0 6100 -330.34085 -330.34085 0.16360087 0.27290487 0.086786694 0.13111106 -330.34085 0 6200 -330.34085 -330.34085 0.28422662 0.073992779 0.50815775 0.27052932 -330.34085 0 6300 -330.34085 -330.34085 0.0022481631 0.0017512615 0.0032024595 0.0017907682 -330.34085 0 6400 -330.34085 -330.34085 4.6310608e-05 2.5615129e-05 0.00010246997 1.0846723e-05 -330.34085 0 6500 -330.34085 -330.34085 7.3211603e-07 7.4824497e-07 1.9046952e-06 -4.5659213e-07 -330.34085 0 6536 -330.34085 -330.34085 2.4800481e-07 2.1775229e-07 -1.0406218e-07 6.3032431e-07 -330.34085 0 Loop time of 0.587691 on 1 procs for 683 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 = -330.303666058 -330.340852959 -330.340852959 Force two-norm initial, final = 3.88933 9.00687e-10 Force max component initial, final = 2.91672 7.79683e-10 Final line search alpha, max atom move = 1 7.79683e-10 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46587 | 0.46587 | 0.46587 | 0.0 | 79.27 Neigh | 0.050391 | 0.050391 | 0.050391 | 0.0 | 8.57 Comm | 0.01943 | 0.01943 | 0.01943 | 0.0 | 3.31 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00063062 | 0.00063062 | 0.00063062 | 0.0 | 0.11 Other | | 0.05124 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 Neighbor list builds = 128 Dangerous builds = 79 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6536 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 6536 -330.34074 -330.34074 0.67711258 0.43761105 0.51998155 1.0737451 -330.34074 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: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 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 : 6536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6536 -330.34074 -330.34074 0.67711258 0.43761105 0.51998155 1.0737451 -330.34074 0 6600 -330.34074 -330.34074 -0.14710714 -0.13192956 -0.085614114 -0.22377773 -330.34074 0 6700 -330.34074 -330.34074 0.0073031725 0.014127986 0.0074840651 0.00029746606 -330.34074 0 6800 -330.34074 -330.34074 -0.00029911259 -0.00036941403 -0.00037797403 -0.00014994973 -330.34074 0 6900 -330.34074 -330.34074 8.6714792e-05 5.2464886e-05 0.00010063041 0.00010704909 -330.34074 0 7000 -330.34074 -330.34074 -7.1278456e-08 -1.3533544e-07 1.816309e-08 -9.6663017e-08 -330.34074 0 7037 -330.34074 -330.34074 1.086576e-08 -6.3824635e-10 6.409224e-09 2.6826302e-08 -330.34074 0 Loop time of 0.402083 on 1 procs for 501 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 = -330.340736331 -330.340736418 -330.340736418 Force two-norm initial, final = 0.00188803 3.43628e-11 Force max component initial, final = 0.00132972 3.32216e-11 Final line search alpha, max atom move = 1 3.32216e-11 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34922 | 0.34922 | 0.34922 | 0.0 | 86.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011696 | 0.011696 | 0.011696 | 0.0 | 2.91 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00051332 | 0.00051332 | 0.00051332 | 0.0 | 0.13 Other | | 0.04057 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7037 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 7037 -330.3407 -330.3407 0.21978144 0.13404533 0.1684661 0.35683288 -330.3407 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: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 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 : 7037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7037 -330.3407 -330.3407 0.21978144 0.13404533 0.1684661 0.35683288 -330.3407 0 7100 -330.3407 -330.3407 0.079904282 0.078414612 0.080280241 0.081017991 -330.3407 0 7200 -330.3407 -330.3407 2.065991e-05 0.0003221143 -0.0002418385 -1.8296069e-05 -330.3407 0 7300 -330.3407 -330.3407 1.8952701e-08 3.4552941e-07 -1.993904e-07 -8.9280903e-08 -330.3407 0 7317 -330.3407 -330.3407 -1.1649725e-08 -1.9955256e-08 -4.2540932e-09 -1.0739826e-08 -330.3407 0 Loop time of 0.20933 on 1 procs for 280 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.340697033 -330.340697111 -330.340697111 Force two-norm initial, final = 0.00110667 4.59039e-11 Force max component initial, final = 0.000456481 2.47125e-11 Final line search alpha, max atom move = 1 2.47125e-11 Iterations, force evaluations = 280 560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18264 | 0.18264 | 0.18264 | 0.0 | 87.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0060048 | 0.0060048 | 0.0060048 | 0.0 | 2.87 Output | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.02 Modify | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.13 Other | | 0.02036 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7317 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 7317 -330.34073 -330.34073 -0.23837549 -0.17133466 -0.18321989 -0.36057191 -330.34073 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: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 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 : 7317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7317 -330.34073 -330.34073 -0.23837549 -0.17133466 -0.18321989 -0.36057191 -330.34073 0 7400 -330.34074 -330.34074 0.026051616 0.022843608 0.026544688 0.028766552 -330.34074 0 7500 -330.34074 -330.34074 -0.0029408338 -0.0025457514 -0.0034632109 -0.0028135392 -330.34074 0 7600 -330.34074 -330.34074 0.00020656034 0.00033178836 0.00048987734 -0.00020198469 -330.34074 0 7614 -330.34074 -330.34074 9.5580203e-05 -0.00023690704 0.00035117663 0.00017247103 -330.34074 0 Loop time of 0.219436 on 1 procs for 297 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.340734969 -330.340735047 -330.340735047 Force two-norm initial, final = 0.00112125 5.76647e-07 Force max component initial, final = 0.000461122 4.34896e-07 Final line search alpha, max atom move = 1 4.34896e-07 Iterations, force evaluations = 297 594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19146 | 0.19146 | 0.19146 | 0.0 | 87.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0063214 | 0.0063214 | 0.0063214 | 0.0 | 2.88 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.03 Modify | 0.00027728 | 0.00027728 | 0.00027728 | 0.0 | 0.13 Other | | 0.02132 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7614 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 7614 -330.34071 -330.34071 0.1769507 0.12352823 0.13628567 0.27103821 -330.34071 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: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 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 : 7614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7614 -330.34071 -330.34071 0.1769507 0.12352823 0.13628567 0.27103821 -330.34071 0 7700 -330.34071 -330.34071 0.023571452 0.049333838 0.026550699 -0.0051701799 -330.34071 0 7800 -330.34071 -330.34071 6.9238818e-05 0.00093010801 -0.00033672871 -0.00038566285 -330.34071 0 7900 -330.34071 -330.34071 -1.2154242e-05 5.1540811e-05 -2.4846128e-05 -6.3157411e-05 -330.34071 0 8000 -330.34071 -330.34071 6.8395385e-07 1.9766521e-06 8.9214087e-07 -8.169314e-07 -330.34071 0 8039 -330.34071 -330.34071 -1.5752566e-08 -1.2282093e-08 -1.2660135e-08 -2.2315469e-08 -330.34071 0 Loop time of 0.326689 on 1 procs for 425 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.340706404 -330.340706423 -330.340706423 Force two-norm initial, final = 0.000640685 5.21221e-11 Force max component initial, final = 0.000335653 2.76354e-11 Final line search alpha, max atom move = 1 2.76354e-11 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28467 | 0.28467 | 0.28467 | 0.0 | 87.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0093858 | 0.0093858 | 0.0093858 | 0.0 | 2.87 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.02 Modify | 0.00044179 | 0.00044179 | 0.00044179 | 0.0 | 0.14 Other | | 0.03212 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8039 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 8039 -330.3407 -330.3407 0.062250681 0.047224358 0.048014307 0.091513377 -330.3407 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: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 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 : 8039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8039 -330.3407 -330.3407 0.062250681 0.047224358 0.048014307 0.091513377 -330.3407 0 8100 -330.3407 -330.3407 -0.00056194099 0.0036773138 -0.0050094909 -0.00035364588 -330.3407 0 8198 -330.3407 -330.3407 5.2600111e-05 0.00027372182 -0.00029723288 0.00018131139 -330.3407 0 Loop time of 0.125012 on 1 procs for 159 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 = -330.340697091 -330.340697111 -330.340697111 Force two-norm initial, final = 0.00050687 5.50683e-07 Force max component initial, final = 0.000219252 3.68092e-07 Final line search alpha, max atom move = 1 3.68092e-07 Iterations, force evaluations = 159 318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10859 | 0.10859 | 0.10859 | 0.0 | 86.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0035977 | 0.0035977 | 0.0035977 | 0.0 | 2.88 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.02 Modify | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.11 Other | | 0.01266 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8198 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 8198 -330.34071 -330.34071 -0.052120168 -0.028573871 -0.04020143 -0.087585203 -330.34071 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: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 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 : 8198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8198 -330.34071 -330.34071 -0.052120168 -0.028573871 -0.04020143 -0.087585203 -330.34071 0 8200 -330.34071 -330.34071 -0.19132206 -1.3491296 -0.8396422 1.6148056 -330.34071 0 8300 -330.34071 -330.34071 -0.00077463695 -0.012567531 0.027057585 -0.016813965 -330.34071 0 8316 -330.34071 -330.34071 0.00014934796 0.0051616708 0.0029944107 -0.0077080376 -330.34071 0 Loop time of 0.087482 on 1 procs for 118 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 = -330.34070709 -330.340707109 -330.340707109 Force two-norm initial, final = 0.000502123 2.14706e-05 Force max component initial, final = 0.000216613 9.54561e-06 Final line search alpha, max atom move = 1 9.54561e-06 Iterations, force evaluations = 118 236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.076436 | 0.076436 | 0.076436 | 0.0 | 87.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0025158 | 0.0025158 | 0.0025158 | 0.0 | 2.88 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.04 Modify | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.12 Other | | 0.008395 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8316 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 8316 -330.3407 -330.3407 0.040644666 0.02908749 0.034028072 0.058818437 -330.3407 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: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 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 : 8316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8316 -330.3407 -330.3407 0.040644666 0.02908749 0.034028072 0.058818437 -330.3407 0 8335 -330.3407 -330.3407 -0.014239023 -0.022677446 -0.071759927 0.051720302 -330.3407 0 Loop time of 0.0123911 on 1 procs for 19 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 = -330.340699691 -330.340699696 -330.340699696 Force two-norm initial, final = 0.00026237 0.000114666 Force max component initial, final = 0.000111871 8.88673e-05 Final line search alpha, max atom move = 1 8.88673e-05 Iterations, force evaluations = 19 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.010932 | 0.010932 | 0.010932 | 0.0 | 88.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00033617 | 0.00033617 | 0.00033617 | 0.0 | 2.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 | 0.0 | 0.11 Other | | 0.00111 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8335 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 8335 -330.3407 -330.3407 -0.0023787471 -0.017840101 -0.062707481 0.073411341 -330.3407 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: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 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 : 8335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8335 -330.3407 -330.3407 -0.0023787471 -0.017840101 -0.062707481 0.073411341 -330.3407 0 8400 -330.3407 -330.3407 -0.0084428328 -0.015366954 -0.0013092391 -0.0086523054 -330.3407 0 8500 -330.3407 -330.3407 -0.00029440968 0.0017992444 -0.0013782907 -0.0013041827 -330.3407 0 8600 -330.3407 -330.3407 3.9355618e-05 1.6448203e-05 8.0405806e-05 2.1212846e-05 -330.3407 0 8700 -330.3407 -330.3407 9.1626765e-07 9.6952026e-07 1.0011436e-06 7.7813903e-07 -330.3407 0 8743 -330.3407 -330.3407 -1.7234568e-08 3.5495385e-08 -1.9541869e-08 -6.7657219e-08 -330.3407 0 Loop time of 0.286019 on 1 procs for 408 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 = -330.340697105 -330.340697111 -330.340697111 Force two-norm initial, final = 0.000274174 1.3448e-10 Force max component initial, final = 0.00010629 8.37865e-11 Final line search alpha, max atom move = 1 8.37865e-11 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25057 | 0.25057 | 0.25057 | 0.0 | 87.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0081012 | 0.0081012 | 0.0081012 | 0.0 | 2.83 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.03 Modify | 0.00035906 | 0.00035906 | 0.00035906 | 0.0 | 0.13 Other | | 0.02691 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8743 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 8743 -330.3407 -330.3407 -0.016684698 -0.014037803 -0.01292232 -0.02309397 -330.3407 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: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 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 : 8743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8743 -330.3407 -330.3407 -0.016684698 -0.014037803 -0.01292232 -0.02309397 -330.3407 0 8800 -330.3407 -330.3407 -2.7384503e-05 0.0037695293 0.0042965326 -0.0081482154 -330.3407 0 8900 -330.3407 -330.3407 1.3994857e-07 -7.0403693e-06 -1.5429351e-05 2.2889566e-05 -330.3407 0 9000 -330.3407 -330.3407 1.760334e-08 6.0665861e-09 -1.150904e-09 4.7894339e-08 -330.3407 0 9004 -330.3407 -330.3407 -1.4172756e-09 -1.7230894e-08 1.1929768e-08 1.0492998e-09 -330.3407 0 Loop time of 0.190505 on 1 procs for 261 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 = -330.340699348 -330.340699353 -330.340699353 Force two-norm initial, final = 0.000245826 4.61123e-11 Force max component initial, final = 0.000106727 2.13387e-11 Final line search alpha, max atom move = 1 2.13387e-11 Iterations, force evaluations = 261 522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16653 | 0.16653 | 0.16653 | 0.0 | 87.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0054381 | 0.0054381 | 0.0054381 | 0.0 | 2.85 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.02 Modify | 0.00025129 | 0.00025129 | 0.00025129 | 0.0 | 0.13 Other | | 0.01824 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9004 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 9004 -330.3407 -330.3407 0.011936003 0.0093776332 0.0092303406 0.017200036 -330.3407 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: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 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 : 9004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9004 -330.3407 -330.3407 0.011936003 0.0093776332 0.0092303406 0.017200036 -330.3407 0 9100 -330.3407 -330.3407 1.628719e-05 1.6821078e-05 -2.1889951e-05 5.3930442e-05 -330.3407 0 9163 -330.3407 -330.3407 -1.373103e-06 -3.3341268e-07 -6.0111099e-06 2.2252136e-06 -330.3407 0 Loop time of 0.114218 on 1 procs for 159 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 = -330.340697627 -330.340697628 -330.340697628 Force two-norm initial, final = 0.000124529 7.98377e-09 Force max component initial, final = 5.40877e-05 7.44414e-09 Final line search alpha, max atom move = 1 7.44414e-09 Iterations, force evaluations = 159 318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.099951 | 0.099951 | 0.099951 | 0.0 | 87.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0032749 | 0.0032749 | 0.0032749 | 0.0 | 2.87 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.02 Modify | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.13 Other | | 0.01083 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9163 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 9163 -330.3407 -330.3407 0.0047922065 0.0046391691 0.0037304777 0.0060069727 -330.3407 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: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 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 : 9163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9163 -330.3407 -330.3407 0.0047922065 0.0046391691 0.0037304777 0.0060069727 -330.3407 0 9200 -330.3407 -330.3407 -0.0007876177 0.0003457094 -0.0014713232 -0.0012372393 -330.3407 0 9300 -330.3407 -330.3407 7.1242013e-05 5.1017543e-05 6.96032e-05 9.3105295e-05 -330.3407 0 9364 -330.3407 -330.3407 4.1428176e-08 8.4458051e-08 1.0182836e-07 -6.200188e-08 -330.3407 0 Loop time of 0.148232 on 1 procs for 201 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.340697109 -330.340697111 -330.340697111 Force two-norm initial, final = 0.000121894 2.98205e-10 Force max component initial, final = 5.26554e-05 1.26104e-10 Final line search alpha, max atom move = 1 1.26104e-10 Iterations, force evaluations = 201 402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12959 | 0.12959 | 0.12959 | 0.0 | 87.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0042551 | 0.0042551 | 0.0042551 | 0.0 | 2.87 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.02 Modify | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.12 Other | | 0.01419 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9364 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 9364 -330.3407 -330.3407 -0.002339932 -7.4850208e-05 -0.0017558987 -0.005189047 -330.3407 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: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 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 : 9364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9364 -330.3407 -330.3407 -0.002339932 -7.4850208e-05 -0.0017558987 -0.005189047 -330.3407 0 9400 -330.3407 -330.3407 0.0020831434 -0.0029339162 0.0090573372 0.00012600924 -330.3407 0 9500 -330.3407 -330.3407 -6.4930635e-07 -3.3805809e-05 4.7507551e-05 -1.5649661e-05 -330.3407 0 9591 -330.3407 -330.3407 -1.5002283e-08 2.8064926e-10 -1.9976828e-08 -2.5310671e-08 -330.3407 0 Loop time of 0.179572 on 1 procs for 227 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 = -330.340697799 -330.3406978 -330.3406978 Force two-norm initial, final = 0.000121602 5.81573e-11 Force max component initial, final = 5.20087e-05 3.13447e-11 Final line search alpha, max atom move = 1 3.13447e-11 Iterations, force evaluations = 227 454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15633 | 0.15633 | 0.15633 | 0.0 | 87.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0052247 | 0.0052247 | 0.0052247 | 0.0 | 2.91 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.02 Modify | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.13 Other | | 0.01774 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9591 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 9591 -330.3407 -330.3407 0.0020675394 0.00062487482 0.0015701453 0.0040075981 -330.3407 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: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 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 : 9591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9591 -330.3407 -330.3407 0.0020675394 0.00062487482 0.0015701453 0.0040075981 -330.3407 0 9600 -330.3407 -330.3407 -0.0027914662 -0.017332344 0.037634598 -0.028676652 -330.3407 0 9700 -330.3407 -330.3407 4.9448055e-06 -0.00012413287 1.5255446e-05 0.00012371184 -330.3407 0 9741 -330.3407 -330.3407 -6.196144e-06 -4.0697902e-06 -8.9439337e-06 -5.5747082e-06 -330.3407 0 Loop time of 0.132909 on 1 procs for 150 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 = -330.340697304 -330.340697304 -330.340697304 Force two-norm initial, final = 6.09516e-05 1.41721e-08 Force max component initial, final = 2.61855e-05 1.10761e-08 Final line search alpha, max atom move = 1 1.10761e-08 Iterations, force evaluations = 150 300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11464 | 0.11464 | 0.11464 | 0.0 | 86.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0040274 | 0.0040274 | 0.0040274 | 0.0 | 3.03 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.03 Modify | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.13 Other | | 0.01403 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9741 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 9741 -330.3407 -330.3407 0.00027734507 -0.00055923387 0.00018798184 0.0012032873 -330.3407 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: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 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 : 9741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9741 -330.3407 -330.3407 0.00027734507 -0.00055923387 0.00018798184 0.0012032873 -330.3407 0 9800 -330.3407 -330.3407 -0.00015787171 -0.0014991537 0.0025478381 -0.0015222995 -330.3407 0 9900 -330.3407 -330.3407 -2.2822559e-05 -1.1865124e-06 -2.4072233e-05 -4.320893e-05 -330.3407 0 9961 -330.3407 -330.3407 -5.5519111e-10 -2.3154348e-10 -1.3736506e-09 -6.037926e-11 -330.3407 0 Loop time of 0.172231 on 1 procs for 220 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.34069711 -330.340697111 -330.340697111 Force two-norm initial, final = 6.07258e-05 4.57902e-12 Force max component initial, final = 2.58267e-05 1.70113e-12 Final line search alpha, max atom move = 1 1.70113e-12 Iterations, force evaluations = 220 440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14977 | 0.14977 | 0.14977 | 0.0 | 86.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0049815 | 0.0049815 | 0.0049815 | 0.0 | 2.89 Output | 5.1737e-05 | 5.1737e-05 | 5.1737e-05 | 0.0 | 0.03 Modify | 0.00022745 | 0.00022745 | 0.00022745 | 0.0 | 0.13 Other | | 0.0172 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9961 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 9961 -330.3407 -330.3407 -0.0015002061 -0.0017346017 -0.0011762631 -0.0015897537 -330.3407 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: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 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 : 9961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9961 -330.3407 -330.3407 -0.0015002061 -0.0017346017 -0.0011762631 -0.0015897537 -330.3407 0 10000 -330.3407 -330.3407 0.00048483169 0.0013550024 -0.00021140309 0.00031089574 -330.3407 0 10100 -330.3407 -330.3407 7.4431982e-06 4.819409e-06 7.3788405e-06 1.0131345e-05 -330.3407 0 10200 -330.3407 -330.3407 4.3906338e-07 9.326919e-07 3.5859044e-07 2.5907804e-08 -330.3407 0 10300 -330.3407 -330.3407 9.5253485e-09 8.8011457e-09 2.1015793e-08 -1.240893e-09 -330.3407 0 10315 -330.3407 -330.3407 -2.6414647e-09 2.2383358e-09 -9.287424e-09 -8.7530597e-10 -330.3407 0 Loop time of 0.292729 on 1 procs for 354 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.340697218 -330.340697219 -330.340697219 Force two-norm initial, final = 6.07984e-05 1.19415e-11 Force max component initial, final = 2.61467e-05 1.15015e-11 Final line search alpha, max atom move = 1 1.15015e-11 Iterations, force evaluations = 354 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25386 | 0.25386 | 0.25386 | 0.0 | 86.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0087647 | 0.0087647 | 0.0087647 | 0.0 | 2.99 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.03 Modify | 0.00038981 | 0.00038981 | 0.00038981 | 0.0 | 0.13 Other | | 0.02964 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10315 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 10315 -330.3407 -330.3407 0.00097438309 0.0010139042 0.00076114271 0.0011481024 -330.3407 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: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 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 : 10315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10315 -330.3407 -330.3407 0.00097438309 0.0010139042 0.00076114271 0.0011481024 -330.3407 0 10400 -330.3407 -330.3407 5.3100172e-07 -3.9037651e-07 1.5805949e-06 4.0278674e-07 -330.3407 0 10496 -330.3407 -330.3407 -3.0292223e-09 7.2187619e-09 -5.7384951e-09 -1.0567934e-08 -330.3407 0 Loop time of 0.142201 on 1 procs for 181 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 = -330.340697127 -330.340697127 -330.340697127 Force two-norm initial, final = 3.04317e-05 1.9587e-11 Force max component initial, final = 1.31186e-05 1.30873e-11 Final line search alpha, max atom move = 1 1.30873e-11 Iterations, force evaluations = 181 362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12397 | 0.12397 | 0.12397 | 0.0 | 87.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0041046 | 0.0041046 | 0.0041046 | 0.0 | 2.89 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.01 Modify | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.13 Other | | 0.01392 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10496 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 10496 -330.3407 -330.3407 0.00052862133 0.00071945089 0.0004178823 0.0004485308 -330.3407 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: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 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 : 10496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10496 -330.3407 -330.3407 0.00052862133 0.00071945089 0.0004178823 0.0004485308 -330.3407 0 10500 -330.3407 -330.3407 -0.0065701319 -0.0047196803 -0.022319523 0.0073288078 -330.3407 0 10551 -330.3407 -330.3407 7.8350096e-06 5.332111e-05 -1.8759211e-05 -1.105687e-05 -330.3407 0 Loop time of 0.051122 on 1 procs for 55 steps with 116 atoms 101.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.34069711 -330.340697111 -330.340697111 Force two-norm initial, final = 3.03764e-05 1.68232e-07 Force max component initial, final = 1.30291e-05 6.60327e-08 Final line search alpha, max atom move = 1 6.60327e-08 Iterations, force evaluations = 55 110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043932 | 0.043932 | 0.043932 | 0.0 | 85.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001637 | 0.001637 | 0.001637 | 0.0 | 3.20 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.06 Modify | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.13 Other | | 0.005455 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10551 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 10551 -330.3407 -330.3407 9.0455127e-05 0.00047775552 5.5817911e-05 -0.00026220805 -330.3407 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: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 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 : 10551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10551 -330.3407 -330.3407 9.0455127e-05 0.00047775552 5.5817911e-05 -0.00026220805 -330.3407 0 10600 -330.3407 -330.3407 -0.0051068839 -0.0046029774 -0.0046418939 -0.0060757805 -330.3407 0 10700 -330.3407 -330.3407 -3.9836397e-07 -4.2277265e-07 -3.6786842e-07 -4.0445086e-07 -330.3407 0 10800 -330.3407 -330.3407 -5.1827409e-09 -7.1129133e-09 5.9274324e-10 -9.0280525e-09 -330.3407 0 10851 -330.3407 -330.3407 -1.0472387e-09 -5.6258723e-10 -1.1948773e-09 -1.3842517e-09 -330.3407 0 Loop time of 0.234304 on 1 procs for 300 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 = -330.34069717 -330.34069717 -330.34069717 Force two-norm initial, final = 3.03329e-05 4.04073e-12 Force max component initial, final = 1.29309e-05 1.71425e-12 Final line search alpha, max atom move = 1 1.71425e-12 Iterations, force evaluations = 300 600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20375 | 0.20375 | 0.20375 | 0.0 | 86.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0068934 | 0.0068934 | 0.0068934 | 0.0 | 2.94 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.02 Modify | 0.00029087 | 0.00029087 | 0.00029087 | 0.0 | 0.12 Other | | 0.02332 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10851 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 10851 -330.3407 -330.3407 1.4786302e-05 -0.00017550453 5.9699647e-06 0.00021389347 -330.3407 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: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 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 : 10851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10851 -330.3407 -330.3407 1.4786302e-05 -0.00017550453 5.9699647e-06 0.00021389347 -330.3407 0 10900 -330.3407 -330.3407 -0.0003280755 -3.8749805e-05 -0.00021043324 -0.00073504344 -330.3407 0 10995 -330.3407 -330.3407 9.0743782e-09 7.3751563e-09 1.3436727e-08 6.4112509e-09 -330.3407 0 Loop time of 0.124126 on 1 procs for 144 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.340697131 -330.340697131 -330.340697131 Force two-norm initial, final = 1.51798e-05 3.51557e-11 Force max component initial, final = 6.45846e-06 1.664e-11 Final line search alpha, max atom move = 1 1.664e-11 Iterations, force evaluations = 144 288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10715 | 0.10715 | 0.10715 | 0.0 | 86.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0039616 | 0.0039616 | 0.0039616 | 0.0 | 3.19 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.02 Modify | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.12 Other | | 0.01284 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10995 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 10995 -330.3407 -330.3407 -9.6704297e-05 -0.00024924903 -7.9842804e-05 3.8978946e-05 -330.3407 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: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 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 : 10995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10995 -330.3407 -330.3407 -9.6704297e-05 -0.00024924903 -7.9842804e-05 3.8978946e-05 -330.3407 0 11000 -330.3407 -330.3407 -0.024705945 -0.025817438 -0.023282679 -0.025017718 -330.3407 0 11009 -330.3407 -330.3407 -0.00017808564 0.0054006869 -0.0067543416 0.0008193978 -330.3407 0 Loop time of 0.0128651 on 1 procs for 14 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 = -330.340697111 -330.340697111 -330.340697111 Force two-norm initial, final = 1.51797e-05 1.079e-05 Force max component initial, final = 6.48084e-06 8.36456e-06 Final line search alpha, max atom move = 1 8.36456e-06 Iterations, force evaluations = 14 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011081 | 0.011081 | 0.011081 | 0.0 | 86.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00037193 | 0.00037193 | 0.00037193 | 0.0 | 2.89 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.12 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.16 Other | | 0.001377 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11009 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 11009 -330.3407 -330.3407 -0.00038628112 0.0050776706 -0.0069200079 0.00068349389 -330.3407 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: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 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 : 11009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11009 -330.3407 -330.3407 -0.00038628112 0.0050776706 -0.0069200079 0.00068349389 -330.3407 0 11100 -330.3407 -330.3407 -1.2677736e-06 -2.447211e-06 -2.066437e-06 7.1032723e-07 -330.3407 0 11186 -330.3407 -330.3407 -6.5719099e-08 -7.1066316e-08 -9.4458982e-08 -3.1631997e-08 -330.3407 0 Loop time of 0.140013 on 1 procs for 177 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -330.340697109 -330.340697109 -330.340697109 Force two-norm initial, final = 1.85449e-05 1.52028e-10 Force max component initial, final = 8.56972e-06 1.16978e-10 Final line search alpha, max atom move = 1 1.16978e-10 Iterations, force evaluations = 177 354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12173 | 0.12173 | 0.12173 | 0.0 | 86.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0040631 | 0.0040631 | 0.0040631 | 0.0 | 2.90 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.01 Modify | 0.00021839 | 0.00021839 | 0.00021839 | 0.0 | 0.16 Other | | 0.01398 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3430 ave 3430 max 3430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14735 Ave neighs/atom = 127.026 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:09 Enter the extended ID of a KIM Model: Enter a chemical element: Enter an FCC lattice constant (meters): Enter a hydrostatic pressure consistent with the lattice constant above (bars): Info: Pressure specified as zero in input. Forgoing lattice constant calculation and proceeding with lattice constant specified. *********************************************************** COMPUTING GAMMA SURFACE ***********************************************************